Authors: Selma Dahms, Luca Torresi, Shahbaz Tareq Bandesha, Jan Hansmann, Holger R\"ohm, Alexander Colsmann, Marco Schott, Pascal Friederich
Abstract: Solution-processed electrochromic materials offer high potential for energy-efficient smart windows and displays. Their performance varies with material choice and processing conditions. Electrochromic thin film electrodes require a smooth, defect-free coating for optimal contrast between bleached and colored states. The complexity of optimizing the spin-coated electrochromic thin layer poses challenges for rapid development. This study demonstrates the use of self-driving laboratories to accelerate the development of electrochromic coatings by coupling automation with machine learning. Our system combines automated data acquisition, image processing, spectral analysis, and Bayesian optimization to explore processing parameters efficiently. This approach not only increases throughput but also enables a pointed search for optimal processing parameters. The approach can be applied to various solution-processed materials, highlighting the potential of self-driving labs in enhancing materials discovery and process optimization.
Authors: Xin Li
Abstract: Contemporary ML separates the static structure of parameters from the dynamic flow of inference, yielding systems that lack the sample efficiency and thermodynamic frugality of biological cognition. In this theoretical work, we propose \textbf{Memory-Amortized Inference (MAI)}, a formal framework rooted in algebraic topology that unifies learning and memory as phase transitions of a single geometric substrate. Central to our theory is the \textbf{Homological Parity Principle}, which posits a fundamental dichotomy: even-dimensional homology ($H_{even}$) physically instantiates stable \textbf{Content} (stable scaffolds or ``what''), while odd-dimensional homology ($H_{odd}$) instantiates dynamic \textbf{Context} (dynamic flows or ``where''). We derive the logical flow of MAI as a topological trinity transformation: \textbf{Search $\to$ Closure $\to$ Structure}. Specifically, we demonstrate that cognition operates by converting high-complexity recursive search (modeled by \textit{Savitch's Theorem} in NPSPACE) into low-complexity lookup (modeled by \textit{Dynamic Programming} in P) via the mechanism of \textbf{Topological Cycle Closure}. We further show that this consolidation process is governed by a topological generalization of the Wake-Sleep algorithm, functioning as a coordinate descent that alternates between optimizing the $H_{odd}$ flow (inference/wake) and condensing persistent cycles into the $H_{even}$ scaffold (learning/sleep). This framework offers a rigorous explanation for the emergence of fast-thinking (intuition) from slow-thinking (reasoning) and provides a blueprint for post-Turing architectures that compute via topological resonance.
Authors: Andrea Della Valle, Annalisa D'Arco, Tiziana Mancini, Rosanna Mosetti, Maria Chiara Paolozzi, Stefano Lupi, Sebastiano Pilati, Andrea Perali
Abstract: Volatile Organic Compounds (VOCs) are organic molecules that have low boiling points and therefore easily evaporate into the air. They pose significant risks to human health, making their accurate detection the crux of efforts to monitor and minimize exposure. Infrared (IR) spectroscopy enables the ultrasensitive detection at low-concentrations of VOCs in the atmosphere by measuring their IR absorption spectra. However, the complexity of the IR spectra limits the possibility to implement VOC recognition and quantification in real-time. While deep neural networks (NNs) are increasingly used for the recognition of complex data structures, they typically require massive datasets for the training phase. Here, we create an experimental VOC dataset for nine different classes of compounds at various concentrations, using their IR absorption spectra. To further increase the amount of spectra and their diversity in term of VOC concentration, we augment the experimental dataset with synthetic spectra created via conditional generative NNs. This allows us to train robust discriminative NNs, able to reliably identify the nine VOCs, as well as to precisely predict their concentrations. The trained NN is suitable to be incorporated into sensing devices for VOCs recognition and analysis.
Authors: S. M. Mustaqim, Anantaa Kotal, Paul H. Yi
Abstract: Generative models are increasingly used to produce privacy-preserving synthetic data as a safe alternative to sharing sensitive training datasets. However, we demonstrate that such synthetic releases can still leak information about the underlying training samples through structural overlap in the data manifold. We propose a black-box membership inference attack that exploits this vulnerability without requiring access to model internals or real data. The attacker repeatedly queries the generative model to obtain large numbers of synthetic samples, performs unsupervised clustering to identify dense regions of the synthetic distribution, and then analyzes cluster medoids and neighborhoods that correspond to high-density regions in the original training data. These neighborhoods act as proxies for training samples, enabling the adversary to infer membership or reconstruct approximate records. Our experiments across healthcare, finance, and other sensitive domains show that cluster overlap between real and synthetic data leads to measurable membership leakage-even when the generator is trained with differential privacy or other noise mechanisms. The results highlight an under-explored attack surface in synthetic data generation pipelines and call for stronger privacy guarantees that account for distributional neighborhood inference rather than sample-level memorization alone, underscoring its role in privacy-preserving data publishing. Implementation and evaluation code are publicly available at:github.com/Cluster-Medoid-Leakage-Attack.
Authors: Ufuk \c{C}ak{\i}r, Victor-Alexandru Darvariu, Bruno Lacerda, Nick Hawes
Abstract: Artificial intelligence methods are increasingly being explored for managing wildfires and other natural hazards. In particular, reinforcement learning (RL) is a promising path towards improving outcomes in such uncertain decision-making scenarios and moving beyond reactive strategies. However, training RL agents requires many environment interactions, and the speed of existing wildfire simulators is a severely limiting factor. We introduce $\texttt{JaxWildfire}$, a simulator underpinned by a principled probabilistic fire spread model based on cellular automata. It is implemented in JAX and enables vectorized simulations using $\texttt{vmap}$, allowing high throughput of simulations on GPUs. We demonstrate that $\texttt{JaxWildfire}$ achieves 6-35x speedup over existing software and enables gradient-based optimization of simulator parameters. Furthermore, we show that $\texttt{JaxWildfire}$ can be used to train RL agents to learn wildfire suppression policies. Our work is an important step towards enabling the advancement of RL techniques for managing natural hazards.
Authors: Isaac Liao, Albert Gu
Abstract: Conventional wisdom in the age of LLMs dictates that solving IQ-test-like visual puzzles from the ARC-AGI-1 benchmark requires capabilities derived from massive pretraining. To counter this, we introduce CompressARC, a 76K parameter model without any pretraining that solves 20% of evaluation puzzles by minimizing the description length (MDL) of the target puzzle purely during inference time. The MDL endows CompressARC with extreme generalization abilities typically unheard of in deep learning. To our knowledge, CompressARC is the only deep learning method for ARC-AGI where training happens only on a single sample: the target inference puzzle itself, with the final solution information removed. Moreover, CompressARC does not train on the pre-provided ARC-AGI "training set". Under these extremely data-limited conditions, we do not ordinarily expect any puzzles to be solvable at all. Yet CompressARC still solves a diverse distribution of creative ARC-AGI puzzles, suggesting MDL to be an alternative feasible way to produce intelligence, besides conventional pretraining.
Authors: Arthur Mukwaya, Nancy Kasamala, Nana Kankam Gyimah, Judith Mwakalonge, Gurcan Comert, Saidi Siuhi, Denis Ruganuza, Mark Ngotonie
Abstract: The Federal Highway Administration (FHWA) mandates that state Departments of Transportation (DOTs) collect reliable Annual Average Daily Traffic (AADT) data. However, many U.S. DOTs struggle to obtain accurate AADT, especially for unmonitored roads. While continuous count (CC) stations offer accurate traffic volume data, their implementation is expensive and difficult to deploy widely, compelling agencies to rely on short-duration traffic counts. This study proposes a machine learning framework, the first to our knowledge, to identify optimal representative days for conducting short count (SC) data collection to improve AADT prediction accuracy. Using 2022 and 2023 traffic volume data from the state of Texas, we compare two scenarios: an 'optimal day' approach that iteratively selects the most informative days for AADT estimation and a 'no optimal day' baseline reflecting current practice by most DOTs. To align with Texas DOT's traffic monitoring program, continuous count data were utilized to simulate the 24 hour short counts. The actual field short counts were used to enhance feature engineering through using a leave-one-out (LOO) technique to generate unbiased representative daily traffic features across similar road segments. Our proposed methodology outperforms the baseline across the top five days, with the best day (Day 186) achieving lower errors (RMSE: 7,871.15, MAE: 3,645.09, MAPE: 11.95%) and higher R^2 (0.9756) than the baseline (RMSE: 11,185.00, MAE: 5,118.57, MAPE: 14.42%, R^2: 0.9499). This research offers DOTs an alternative to conventional short-duration count practices, improving AADT estimation, supporting Highway Performance Monitoring System compliance, and reducing the operational costs of statewide traffic data collection.
Authors: Georgi Hrusanov, Duy-Thanh Vu, Duy-Cat Can, Sophie Tascedda, Margaret Ryan, Julien Bodelet, Katarzyna Koscielska, Carsten Magnus, Oliver Y. Ch\'en
Abstract: Early forecasting of individual cognitive decline in Alzheimer's disease (AD) is central to disease evaluation and management. Despite advances, it is as of yet challenging for existing methodological frameworks to integrate multimodal data for longitudinal personalized forecasting while maintaining interpretability. To address this gap, we present the Neural Koopman Machine (NKM), a new machine learning architecture inspired by dynamical systems and attention mechanisms, designed to forecast multiple cognitive scores simultaneously using multimodal genetic, neuroimaging, proteomic, and demographic data. NKM integrates analytical ($\alpha$) and biological ($\beta$) knowledge to guide feature grouping and control the hierarchical attention mechanisms to extract relevant patterns. By implementing Fusion Group-Aware Hierarchical Attention within the Koopman operator framework, NKM transforms complex nonlinear trajectories into interpretable linear representations. To demonstrate NKM's efficacy, we applied it to study the Alzheimer's Disease Neuroimaging Initiative (ADNI) dataset. Our results suggest that NKM consistently outperforms both traditional machine learning methods and deep learning models in forecasting trajectories of cognitive decline. Specifically, NKM (1) forecasts changes of multiple cognitive scores simultaneously, (2) quantifies differential biomarker contributions to predicting distinctive cognitive scores, and (3) identifies brain regions most predictive of cognitive deterioration. Together, NKM advances personalized, interpretable forecasting of future cognitive decline in AD using past multimodal data through an explainable, explicit system and reveals potential multimodal biological underpinnings of AD progression.
Authors: Marcus M. Noack, Mark D. Risser, Hengrui Luo, Vardaan Tekriwal, Ronald J. Pandolfi
Abstract: Despite a large corpus of recent work on scaling up Gaussian processes, a stubborn trade-off between computational speed, prediction and uncertainty quantification accuracy, and customizability persists. This is because the vast majority of existing methodologies exploit various levels of approximations that lower accuracy and limit the flexibility of kernel and noise-model designs -- an unacceptable drawback at a time when expressive non-stationary kernels are on the rise in many fields. Here, we propose a methodology we term \emph{gp2Scale} that scales exact Gaussian processes to more than 10 million data points without relying on inducing points, kernel interpolation, or neighborhood-based approximations, and instead leveraging the existing capabilities of a GP: its kernel design. Highly flexible, compactly supported, and non-stationary kernels lead to the identification of naturally occurring sparse structure in the covariance matrix, which is then exploited for the calculations of the linear system solution and the log-determinant for training. We demonstrate our method's functionality on several real-world datasets and compare it with state-of-the-art approximation algorithms. Although we show superior approximation performance in many cases, the method's real power lies in its agnosticism toward arbitrary GP customizations -- core kernel design, noise, and mean functions -- and the type of input space, making it optimally suited for modern Gaussian process applications.
Authors: Barproda Halder, Pasan Dissanayake, Sanghamitra Dutta
Abstract: Learning invariant graph representations for out-of-distribution (OOD) generalization remains challenging because the learned representations often retain spurious components. To address this challenge, this work introduces a new tool from information theory called Partial Information Decomposition (PID) that goes beyond classical information-theoretic measures. We identify limitations in existing approaches for invariant representation learning that solely rely on classical information-theoretic measures, motivating the need to precisely focus on redundant information about the target $Y$ shared between spurious subgraphs $G_s$ and invariant subgraphs $G_c$ obtained via PID. Next, we propose a new multi-level optimization framework that we call -- Redundancy-guided Invariant Graph learning (RIG) -- that maximizes redundant information while isolating spurious and causal subgraphs, enabling OOD generalization under diverse distribution shifts. Our approach relies on alternating between estimating a lower bound of redundant information (which itself requires an optimization) and maximizing it along with additional objectives. Experiments on both synthetic and real-world graph datasets demonstrate the generalization capabilities of our proposed RIG framework.
Authors: Lindong Liu, Zhixiong Jin, Seongjin Choi
Abstract: High-resolution highway traffic state information is essential for Intelligent Transportation Systems, but typical traffic data acquired from loop detectors and probe vehicles are often too sparse and noisy to capture the detailed dynamics of traffic flow. We propose PMA-Diffusion, a physics-guided mask-aware diffusion framework that reconstructs unobserved highway speed fields from sparse, incomplete observations. Our approach trains a diffusion prior directly on sparsely observed speed fields using two mask-aware training strategies: Single-Mask and Double-Mask. At the inference phase, the physics-guided posterior sampler alternates reverse-diffusion updates, observation projection, and physics-guided projection based on adaptive anisotropic smoothing to reconstruct the missing speed fields. The proposed framework is tested on the I-24 MOTION dataset with varying visibility ratios. Even under severe sparsity, with only 5% visibility, PMA-Diffusion outperforms other baselines across three reconstruction error metrics. Furthermore, PMA-diffusion trained with sparse observation nearly matches the performance of the baseline model trained on fully observed speed fields. The results indicate that combining mask-aware diffusion priors with a physics-guided posterior sampler provides a reliable and flexible solution for traffic state estimation under realistic sensing sparsity.
Authors: Tomohiro Yamashita, Daichi Amagata, Yusuke Matsui
Abstract: Approximate Nearest Neighbor Search (ANNS) has recently gained significant attention due to its many applications, such as Retrieval-Augmented Generation. Such applications require ANNS algorithms that support dynamic data, so the ANNS problem on dynamic data has attracted considerable interest. However, a comprehensive evaluation methodology for data deletion in ANNS has yet to be established. This study proposes an experimental framework and comprehensive evaluation metrics to assess the efficiency of data deletion for ANNS indexes under practical use cases. Specifically, we categorize data deletion methods in graph-based ANNS into three approaches and formalize them mathematically. The performance is assessed in terms of accuracy, query speed, and other relevant metrics. Finally, we apply the proposed evaluation framework to Hierarchical Navigable Small World, one of the state-of-the-art ANNS methods, to analyze the effects of data deletion, and propose Deletion Control, a method which dynamically selects the appropriate deletion method under a required search accuracy.
Authors: K2 Team, Zhengzhong Liu, Liping Tang, Linghao Jin, Haonan Li, Nikhil Ranjan, Desai Fan, Shaurya Rohatgi, Richard Fan, Omkar Pangarkar, Huijuan Wang, Zhoujun Cheng, Suqi Sun, Seungwook Han, Bowen Tan, Gurpreet Gosal, Xudong Han, Varad Pimpalkhute, Shibo Hao, Ming Shan Hee, Joel Hestness, Haolong Jia, Liqun Ma, Aaryamonvikram Singh, Daria Soboleva, Natalia Vassilieva, Renxi Wang, Yingquan Wu, Yuekai Sun, Taylor Killian, Alexander Moreno, John Maggs, Hector Ren, Guowei He, Hongyi Wang, Xuezhe Ma, Yuqi Wang, Mikhail Yurochkin, Eric P. Xing
Abstract: We introduce K2-V2, a 360-open LLM built from scratch as a superior base for reasoning adaptation, in addition to functions such as conversation and knowledge retrieval from general LLMs. It stands as the strongest fully open model, rivals open-weight leaders in its size class, outperforms Qwen2.5-72B and approaches the performance of Qwen3-235B. We actively infuse domain knowledge, reasoning, long-context, and tool use throughout the training process. This explicitly prepares the model for complex reasoning tasks. We demonstrate this potential using simple supervised fine-tuning, establishing a strong baseline that indicates significant headroom for advanced alignment. By releasing the full training history and data composition, we maximize the effectiveness of continuous training, a key open source production scenario. We release the model weights and signature LLM360 artifacts, such as complete training data, to empower the community with a capable, reasoning-centric foundation.
Authors: Rodney Lafuente-Mercado, Daniela Rus, T. Konstantin Rusch
Abstract: How much does a trained RL policy actually use its past observations? We propose \emph{Temporal Range}, a model-agnostic metric that treats first-order sensitivities of multiple vector outputs across a temporal window to the input sequence as a temporal influence profile and summarizes it by the magnitude-weighted average lag. Temporal Range is computed via reverse-mode automatic differentiation from the Jacobian blocks $\partial y_s/\partial x_t\in\mathbb{R}^{c\times d}$ averaged over final timesteps $s\in\{t+1,\dots,T\}$ and is well-characterized in the linear setting by a small set of natural axioms. Across diagnostic and control tasks (POPGym; flicker/occlusion; Copy-$k$) and architectures (MLPs, RNNs, SSMs), Temporal Range (i) remains small in fully observed control, (ii) scales with the task's ground-truth lag in Copy-$k$, and (iii) aligns with the minimum history window required for near-optimal return as confirmed by window ablations. We also report Temporal Range for a compact Long Expressive Memory (LEM) policy trained on the task, using it as a proxy readout of task-level memory. Our axiomatic treatment draws on recent work on range measures, specialized here to temporal lag and extended to vector-valued outputs in the RL setting. Temporal Range thus offers a practical per-sequence readout of memory dependence for comparing agents and environments and for selecting the shortest sufficient context.
Authors: Huizhen Yu, Yi Wan, Richard S. Sutton
Abstract: This paper applies the authors' recent results on asynchronous stochastic approximation (SA) in the Borkar-Meyn framework to reinforcement learning in average-reward semi-Markov decision processes (SMDPs). We establish the convergence of an asynchronous SA analogue of Schweitzer's classical relative value iteration algorithm, RVI Q-learning, for finite-space, weakly communicating SMDPs. In particular, we show that the algorithm converges almost surely to a compact, connected subset of solutions to the average-reward optimality equation, with convergence to a unique, sample path-dependent solution under additional stepsize and asynchrony conditions. Moreover, to make full use of the SA framework, we introduce new monotonicity conditions for estimating the optimal reward rate in RVI Q-learning. These conditions substantially expand the previously considered algorithmic framework and are addressed through novel arguments in the stability and convergence analysis of RVI Q-learning.
Authors: Haiyang Yu, Meng-Chieh Lee, Xiang song, Qi Zhu, Christos Faloutsos
Abstract: We explore the node classification task in the context of graph domain adaptation, which uses both source and target graph structures along with source labels to enhance the generalization capabilities of Graph Neural Networks (GNNs) on target graphs. Structure domain shifts frequently occur, especially when graph data are collected at different times or from varying areas, resulting in poor performance of GNNs on target graphs. Surprisingly, we find that simply incorporating an auxiliary loss function for denoising graph edges on target graphs can be extremely effective in enhancing GNN performance on target graphs. Based on this insight, we propose our framework, GraphDeT, a framework that integrates this auxiliary edge task into GNN training for node classification under domain adaptation. Our theoretical analysis connects this auxiliary edge task to the graph generalization bound with -distance, demonstrating such auxiliary task can imposes a constraint which tightens the bound and thereby improves generalization. The experimental results demonstrate superior performance compared to the existing baselines in handling both time and regional domain graph shifts.
Authors: Rohan Pandey, Eric Ye
Abstract: Backdoor attacks embed input-dependent malicious behavior into neural networks while preserving high clean accuracy, making them a persistent threat for deployed ML systems. At the same time, real-world deployments almost never serve full-precision models: post-training quantization to INT8 or lower precision is now standard practice for reducing memory and latency. This work asks a simple question: how do existing backdoor defenses behave under standard quantization pipelines? We conduct a systematic empirical study of five representative defenses across three precision settings (FP32, INT8 dynamic, INT4 simulated) and two standard vision benchmarks using a canonical BadNet attack. We observe that INT8 quantization reduces the detection rate of all evaluated defenses to 0% while leaving attack success rates above 99%. For INT4, we find a pronounced dataset dependence: Neural Cleanse remains effective on GTSRB but fails on CIFAR-10, even though backdoors continue to survive quantization with attack success rates above 90%. Our results expose a mismatch between how defenses are commonly evaluated (on FP32 models) and how models are actually deployed (in quantized form), and they highlight quantization robustness as a necessary axis in future evaluations and designs of backdoor defenses.
Authors: Caleb Ju, Guanghui Lan
Abstract: The exploration-exploitation dilemma in reinforcement learning (RL) is a fundamental challenge to efficient RL algorithms. Existing algorithms for finite state and action discounted RL problems address this by assuming sufficient exploration over both state and action spaces. However, this yields non-implementable algorithms and sub-optimal performance. To resolve these limitations, we introduce a new class of methods with auto-exploration, or methods that automatically explore both state and action spaces in a parameter-free way, i.e.,~without a priori knowledge of problem-dependent parameters. We present two variants: one for the tabular setting and one for linear function approximation. Under algorithm-independent assumptions on the existence of an exploring optimal policy, both methods attain $O(\epsilon^{-2})$ sample complexity to solve to $\epsilon$ error. Crucially, these complexities are novel since they are void of algorithm-dependent parameters seen in prior works, which may be arbitrarily large. The methods are also simple to implement because they are parameter-free and do not directly estimate the unknown parameters. These feats are achieved by new algorithmic innovations for RL, including a dynamic mixing time, a discounted state distribution for sampling, a simple robust gradient estimator, and a recent advantage gap function to certify convergence.
Authors: Chris Tava
Abstract: Autonomous agents often require multiple strategies to solve complex tasks, but determining when to switch between strategies remains challenging. This research introduces a reinforcement learning technique to learn switching thresholds between two orthogonal navigation policies. Using maze navigation as a case study, this work demonstrates how an agent can dynamically transition between systematic exploration (coverage) and goal-directed pathfinding (convergence) to improve task performance. Unlike fixed-threshold approaches, the agent uses Q-learning to adapt switching behavior based on coverage percentage and distance to goal, requiring only minimal domain knowledge: maze dimensions and target location. The agent does not require prior knowledge of wall positions, optimal threshold values, or hand-crafted heuristics; instead, it discovers effective switching strategies dynamically during each run. The agent discretizes its state space into coverage and distance buckets, then adapts which coverage threshold (20-60\%) to apply based on observed progress signals. Experiments across 240 test configurations (4 maze sizes from 16$\times$16 to 128$\times$128 $\times$ 10 unique mazes $\times$ 6 agent variants) demonstrate that adaptive threshold learning outperforms both single-strategy agents and fixed 40\% threshold baselines. Results show 23-55\% improvements in completion time, 83\% reduction in runtime variance, and 71\% improvement in worst-case scenarios. The learned switching behavior generalizes within each size class to unseen wall configurations. Performance gains scale with problem complexity: 23\% improvement for 16$\times$16 mazes, 34\% for 32$\times$32, and 55\% for 64$\times$64, demonstrating that as the space of possible maze structures grows, the value of adaptive policy selection over fixed heuristics increases proportionally.
Authors: Homayoon Farrahi, A. Rupam Mahmood
Abstract: When creating new reinforcement learning tasks, practitioners often accelerate the learning process by incorporating into the task several accessory components, such as breaking the environment interaction into independent episodes and frequently resetting the environment. Although they can enable the learning of complex intelligent behaviors, such task accessories can result in unnatural task setups and hinder long-term performance in the real world. In this work, we explore the challenges of learning without episode terminations and robot embodiment resets using the Soft Actor-Critic (SAC) algorithm. To learn without terminations, we present a continuing version of the SAC algorithm and show that, with simple modifications to the reward functions of existing tasks, continuing SAC can perform as well as or better than episodic SAC while reducing the sensitivity of performance to the value of the discount rate $\gamma$. On a modified Gym Reacher task, we investigate possible explanations for the failure of continuing SAC when learning without embodiment resets. Our results suggest that embodiment resets help with exploration of the state space in the SAC algorithm, and removing embodiment resets can lead to poor exploration of the state space and failure of or significantly slower learning. Finally, on additional simulated tasks and a real-robot vision task, we show that increasing the entropy of the policy when performance trends worse or remains static is an effective intervention for recovering the performance lost due to not using embodiment resets.
Authors: Hanmo Zhang, Zenghui Sun, Kai Wang
Abstract: Restless Multi-Armed Bandits (RMABs) are a powerful framework for sequential decision-making, widely applied in resource allocation and intervention optimization challenges in public health. However, traditional RMABs assume independence among arms, limiting their ability to account for interactions between individuals that can be common and significant in a real-world environment. This paper introduces Networked RMAB, a novel framework that integrates the RMAB model with the independent cascade model to capture interactions between arms in networked environments. We define the Bellman equation for networked RMAB and present its computational challenge due to exponentially large action and state spaces. To resolve the computational challenge, we establish the submodularity of Bellman equation and apply the hill-climbing algorithm to achieve a $1-\frac{1}{e}$ approximation guarantee in Bellman updates. Lastly, we prove that the approximate Bellman updates are guaranteed to converge by a modified contraction analysis. We experimentally verify these results by developing an efficient Q-learning algorithm tailored to the networked setting. Experimental results on real-world graph data demonstrate that our Q-learning approach outperforms both $k$-step look-ahead and network-blind approaches, highlighting the importance of capturing and leveraging network effects where they exist.
Authors: Houssam El Cheairi, David Gamarnik, Rahul Mazumder
Abstract: Pruning and quantization techniques have been broadly successful in reducing the number of parameters needed for large neural networks, yet theoretical justification for their empirical success falls short. We consider a randomized greedy compression algorithm for pruning and quantization post-training and use it to rigorously show the existence of pruned/quantized subnetworks of multilayer perceptrons (MLPs) with competitive performance. We further extend our results to structured pruning of MLPs and convolutional neural networks (CNNs), thus providing a unified analysis of pruning in wide networks. Our results are free of data assumptions, and showcase a tradeoff between compressibility and network width. The algorithm we consider bears some similarities with Optimal Brain Damage (OBD) and can be viewed as a post-training randomized version of it. The theoretical results we derive bridge the gap between theory and application for pruning/quantization, and provide a justification for the empirical success of compression in wide multilayer perceptrons.
Authors: Fatima Ashraf, Muhammad Ayub Sabir, Jiaxin Deng, Junbiao Pang, Haitao Yu
Abstract: Urban transit agencies increasingly turn to social media to monitor emerging service risks such as crowding, delays, and safety incidents, yet the signals of concern are sparse, short, and easily drowned by routine chatter. We address this challenge by jointly modeling linguistic interactions and user influence. First, we construct an influence-weighted keyword co-occurrence graph from cleaned posts so that socially impactful posts contributes proportionally to the underlying evidence. The core of our framework is a Poisson Deconvolution Factorization (PDF) that decomposes this graph into a low-rank topical structure and topic-localized residual interactions, producing an interpretable topic--keyword basis together with topic importance scores. A decorrelation regularizer \emph{promotes} distinct topics, and a lightweight optimization procedure ensures stable convergence under nonnegativity and normalization constraints. Finally, the number of topics is selected through a coherence-driven sweep that evaluates the quality and distinctness of the learned topics. On large-scale social streams, the proposed model achieves state-of-the-art topic coherence and strong diversity compared with leading baselines. The code and dataset are publicly available at https://github.com/pangjunbiao/Topic-Modeling_ITS.git
Authors: Luca Di Carlo, Chase Goddard, David J. Schwab
Abstract: Modern neural networks exhibit a striking property: basins of attraction in the loss landscape are often connected by low-loss paths, yet optimization dynamics generally remain confined to a single convex basin and rarely explore intermediate points. We resolve this paradox by identifying entropic barriers arising from the interplay between curvature variations along these paths and noise in optimization dynamics. Empirically, we find that curvature systematically rises away from minima, producing effective forces that bias noisy dynamics back toward the endpoints - even when the loss remains nearly flat. These barriers persist longer than energetic barriers, shaping the late-time localization of solutions in parameter space. Our results highlight the role of curvature-induced entropic forces in governing both connectivity and confinement in deep learning landscapes.
Authors: Jihun Ahn, Gabriella Pasya Irianti, Vikram Thapar, Su-Mi Hur
Abstract: Machine learning has transformed material discovery for inorganic compounds and small molecules, yet polymers remain largely inaccessible to these methods. While data scarcity is often cited as the primary bottleneck, we demonstrate that strategic molecular representations can overcome this limitation. We introduce CI-LLM (Chemically Informed Language Model), a framework combining HAPPY (Hierarchically Abstracted rePeat unit of PolYmer), which encodes chemical substructures as tokens, with numerical descriptors within transformer architectures. For property prediction, De$^3$BERTa, our descriptor-enriched encoder, achieves 3.5x faster inference than SMILES-based models with improved accuracy ($R^2$ score gains of 0.9-4.1 percent across four properties), while providing interpretable structure-property insights at the subgroup level. For inverse design, our GPT-based generator produces polymers with targeted properties, achieving 100 percent scaffold retention and successful multi-property optimization for negatively correlated objectives. This comprehensive framework demonstrates both forward prediction and inverse design capabilities, showcasing how strategic molecular representation advances machine learning applications in polymer science.
Authors: Preksha Girish, Rachana Mysore, Kiran K. N., Hiranmayee R., Shipra Prashanth, Shrey Kumar
Abstract: Understanding the dynamic reorganization of brain networks is critical for predicting cognitive decline, neurological progression, and individual variability in clinical outcomes. This work proposes a multimodal graph neural network framework that integrates structural MRI, diffusion tensor imaging, and functional MRI to model spatiotemporal brain network reorganization. Brain regions are represented as nodes and structural and functional connectivity as edges, forming longitudinal brain graphs for each subject. Temporal evolution is captured via fractional stochastic differential operators embedded within graph-based recurrent networks, enabling the modeling of long-term dependencies and stochastic fluctuations in network dynamics. Attention mechanisms fuse multimodal information and generate interpretable biomarkers, including network energy entropy, graph curvature, fractional memory indices, and modality-specific attention scores. These biomarkers are combined into a composite prognostic index to quantify individual risk of network instability or cognitive decline. Experiments on longitudinal neuroimaging datasets demonstrate both predictive accuracy and interpretability. The results highlight the potential of mathematically rigorous, multimodal graph-based approaches for deriving clinically meaningful biomarkers from existing imaging data without requiring new data collection.
Authors: Ronald Katende
Abstract: Interpretability is central to trustworthy machine learning, yet existing metrics rarely quantify how effectively data support an interpretive representation. We propose Interpretive Efficiency, a normalized, task-aware functional that measures the fraction of task-relevant information transmitted through an interpretive channel. The definition is grounded in five axioms ensuring boundedness, Blackwell-style monotonicity, data-processing stability, admissible invariance, and asymptotic consistency. We relate the functional to mutual information and derive a local Fisher-geometric expansion, then establish asymptotic and finite-sample estimation guarantees using standard empirical-process tools. Experiments on controlled image and signal tasks demonstrate that the measure recovers theoretical orderings, exposes representational redundancy masked by accuracy, and correlates with robustness, making it a practical, theory-backed diagnostic for representation design.
Authors: Tong Xie, Andrew Bai, Yuanhao Ban, Yunqi Hong, Haoyu Li, Cho-jui Hsieh
Abstract: Reward models are central to Large Language Model (LLM) alignment within the framework of RLHF. The standard objective used in reward modeling is the Bradley-Terry (BT) loss, which learns from pairwise data consisting of a pair of chosen and rejected responses. In this work, we analyze the per-sample gradient of BT-loss and show that its norm scales with two distinct components: (1) the difference in predicted rewards between chosen and rejected responses, which reflects the prediction error, and critically, (2) representation distance between the pair measured in the output space of the final layer. While the first term captures the intended training signal, we show that the second term can significantly impact the update magnitude and misalign learning. Specifically, pairs with small representation distance often receive vanishingly weak updates, even when misranked, while pairs with large distance receive disproportionately strong updates. This leads to gradients from large-distance pairs to overshadow those from small-distance pairs, where fine-grained distinctions are especially important. To overcome this limitation, we propose NormBT, an adaptive pair-wise normalization scheme that balances representation-driven effects and focuses learning signals on prediction error. NormBT is a lightweight, drop-in integration to BT loss with negligible overhead. Across various LLM backbones and datasets, NormBT improves reward model performance consistently, with notable gains of over 5% on the Reasoning category of RewardBench, which contains numerous small-distance pairs. This work reveals a key limitation in the widely used BT objective and provides a simple, effective correction.
Authors: Naoki Yoshida, Isao Ishikawa, Masaaki Imaizumi
Abstract: We theoretically demonstrate that the generalization error of interpolators for machine learning models under teacher-student settings becomes 0 once the number of training samples exceeds a certain threshold. Understanding the high generalization ability of large-scale models such as deep neural networks (DNNs) remains one of the central open problems in machine learning theory. While recent theoretical studies have attributed this phenomenon to the implicit bias of stochastic gradient descent (SGD) toward well-generalizing solutions, empirical evidences indicate that it primarily stems from properties of the model itself. Specifically, even randomly sampled interpolators, which are parameters that achieve zero training error, have been observed to generalize effectively. In this study, under a teacher-student framework, we prove that the generalization error of randomly sampled interpolators becomes exactly zero once the number of training samples exceeds a threshold determined by the geometric structure of the interpolator set in parameter space. As a proof technique, we leverage tools from algebraic geometry to mathematically characterize this geometric structure.
Authors: Zhiying Yang, Fang Liu, Wei Zhang, Xin Lou, Malcolm Yoke Hean Low, Boon Ping Gan
Abstract: This paper presents \textsc{Luca}, a \underline{l}arge language model (LLM)-\underline{u}pgraded graph reinforcement learning framework for \underline{c}arbon-\underline{a}ware flexible job shop scheduling. \textsc{Luca} addresses the challenges of dynamic and sustainable scheduling in smart manufacturing systems by integrating a graph neural network and an LLM, guided by a carefully designed in-house prompting strategy, to produce a fused embedding that captures both structural characteristics and contextual semantics of the latest scheduling state. This expressive embedding is then processed by a deep reinforcement learning policy network, which generates real-time scheduling decisions optimized for both makespan and carbon emission objectives. To support sustainability goals, \textsc{Luca} incorporates a dual-objective reward function that encourages both energy efficiency and scheduling timeliness. Experimental results on both synthetic and public datasets demonstrate that \textsc{Luca} consistently outperforms comparison algorithms. For instance, on the synthetic dataset, it achieves an average of 4.1\% and up to 12.2\% lower makespan compared to the best-performing comparison algorithm while maintaining the same emission level. On public datasets, additional gains are observed for both makespan and emission. These results demonstrate that \textsc{Luca} is effective and practical for carbon-aware scheduling in smart manufacturing.
Authors: Yifan Song, Fenglin Yu, Yihong Luo, Xingjian Tao, Siya Qiu, Kai Han, Jing Tang
Abstract: Incomplete node features are ubiquitous in real-world scenarios, e.g., the attributes of web users may be partly private, which causes the performance of Graph Neural Networks (GNNs) to decline significantly. Feature propagation (FP) is a well-known method that performs well for imputation of missing node features on graphs, but it still has the following three issues: 1) it struggles with graphs that are not fully connected, 2) imputed features face the over-smoothing problem, and 3) FP is tailored for transductive tasks, overlooking the feature distribution shift in inductive tasks. To address these challenges, we introduce DDFI, a Diverse and Distribution-aware Missing Feature Imputation method that combines feature propagation with a graph-based Masked AutoEncoder (MAE) in a nontrivial manner. It first designs a simple yet effective algorithm, namely Co-Label Linking (CLL), that randomly connects nodes in the training set with the same label to enhance the performance on graphs with numerous connected components. Then we develop a novel two-step representation generation process at the inference stage. Specifically, instead of directly using FP-imputed features as input during inference, DDFI further reconstructs the features through the whole MAE to reduce feature distribution shift in the inductive tasks and enhance the diversity of node features. Meanwhile, since existing feature imputation methods for graphs only evaluate by simulating the missing scenes with manually masking the features, we collect a new dataset called Sailing from the records of voyages that contains naturally missing features to help better evaluate the effectiveness. Extensive experiments conducted on six public datasets and Sailing show that DDFI outperforms the state-of-the-art methods under both transductive and inductive settings.
Authors: Tony Sallooma, Okyay Kaynak, Xinbo Yub, Wei He
Abstract: Multi-step time-series prediction is an essential supportive step for decision-makers in several industrial areas. Artificial intelligence techniques, which use a neural network component in various forms, have recently frequently been used to accomplish this step. However, the complexity of the neural network structure still stands up as a critical problem against prediction accuracy. In this paper, a method inspired by the proportional-integral-derivative (PID) control approach is investigated to enhance the performance of neural network models used for multi-step ahead prediction of periodic time-series information while maintaining a negligible impact on the complexity of the system. The PID-based method is applied to the predicted value at each time step to bring that value closer to the real value. The water demand forecasting problem is considered as a case study, where two deep neural network models from the literature are used to prove the effectiveness of the proposed boosting method. Furthermore, to prove the applicability of this PID-based booster to other types of periodic time-series prediction problems, it is applied to enhance the accuracy of a neural network model used for multi-step forecasting of hourly energy consumption. The comparison between the results of the original prediction models and the results after using the proposed technique demonstrates the superiority of the proposed method in terms of prediction accuracy and system complexity.
Authors: Jaerin Lee, Kyoung Mu Lee
Abstract: We lay the theoretical foundation for automating optimizer design in gradient-based learning. Based on the greedy principle, we formulate the problem of designing optimizers as maximizing the instantaneous decrease in loss. By treating an optimizer as a function that translates loss gradient signals into parameter motions, the problem reduces to a family of convex optimization problems over the space of optimizers. Solving these problems under various constraints not only recovers a wide range of popular optimizers as closed-form solutions, but also produces the optimal hyperparameters of these optimizers with respect to the problems at hand. This enables a systematic approach to design optimizers and tune their hyperparameters according to the gradient statistics that are collected during the training process. Furthermore, this optimization of optimization can be performed dynamically during training.
Authors: Runlong Zhou, Lefan Zhang, Shang-Chen Wu, Kelvin Zou, Hanzhi Zhou, Ke Ye, Yihao Feng, Dong Yin, Alex Guillen Garcia, Dmytro Babych, Rohit Chatterjee, Matthew Hopkins, Xiang Kong, Chang Lan, Lezhi Li, Yiping Ma, Daniele Molinari, Senyu Tong, Yanchao Sun, Thomas Voice, Jianyu Wang, Chong Wang, Simon Wang, Floris Weers, Yechen Xu, Guolin Yin, Muyang Yu, Yi Zhang, Zheng Zhou, Danyang Zhuo, Ruoming Pang, Cheng Leong
Abstract: Reinforcement learning (RL) has emerged as the de-facto paradigm for improving the reasoning capabilities of large language models (LLMs). We have developed RLAX, a scalable RL framework on TPUs. RLAX employs a parameter-server architecture. A master trainer periodically pushes updated model weights to the parameter server while a fleet of inference workers pull the latest weights and generates new rollouts. We introduce a suite of system techniques to enable scalable and preemptible RL for a diverse set of state-of-art RL algorithms. To accelerate convergence and improve model quality, we have devised new dataset curation and alignment techniques. Large-scale evaluations show that RLAX improves QwQ-32B's pass@8 accuracy by 12.8% in just 12 hours 48 minutes on 1024 v5p TPUs, while remaining robust to preemptions during training.
Authors: Yifan Sun (College of Information Science and Electronic Engineering, Zhejiang University, Hangzhou, China), Lei Cheng (College of Information Science and Electronic Engineering, Zhejiang University, Hangzhou, China), Jianlong Li (College of Information Science and Electronic Engineering, Zhejiang University, Hangzhou, China), Peter Gerstoft (Scripps Institution of Oceanography, University of California San Diego, La Jolla, USA)
Abstract: Fast and accurate underwater acoustic charting is crucial for downstream tasks such as environment-aware sensor placement optimization and autonomous vehicle path planning. Conventional methods rely on computationally expensive while accurate numerical solvers, which are not scalable for large-scale or real-time applications. Although deep learning-based surrogate models can accelerate these computations, they often suffer from limitations such as fixed-resolution constraints or dependence on explicit partial differential equation formulations. These issues hinder their applicability and generalization across diverse environments. We propose Hankel-FNO, a Fourier Neural Operator (FNO)-based model for efficient and accurate acoustic charting. By incorporating sound propagation knowledge and bathymetry, our method has high accuracy while maintaining high computational speed. Results demonstrate that Hankel-FNO outperforms traditional solvers in speed and surpasses data-driven alternatives in accuracy, especially in long-range predictions. Experiments show the model's adaptability to diverse environments and sound source settings with minimal fine-tuning.
Authors: Andrea Combette, Antoine Venaille, Nelly Pustelnik
Abstract: Proper initialisation strategy is of primary importance to mitigate gradient explosion or vanishing when training neural networks. Yet, the impact of initialisation parameters still lacks a precise theoretical understanding for several well-established architectures. Here, we propose a new initialisation for networks with sinusoidal activation functions such as \texttt{SIREN}, focusing on gradients control, their scaling with network depth, their impact on training and on generalization. To achieve this, we identify a closed-form expression for the initialisation of the parameters, differing from the original \texttt{SIREN} scheme. This expression is derived from fixed points obtained through the convergence of pre-activation distribution and the variance of Jacobian sequences. Controlling both gradients and targeting vanishing pre-activation helps preventing the emergence of inappropriate frequencies during estimation, thereby improving generalization. We further show that this initialisation strongly influences training dynamics through the Neural Tangent Kernel framework (NTK). Finally, we benchmark \texttt{SIREN} with the proposed initialisation against the original scheme and other baselines on function fitting and image reconstruction. The new initialisation consistently outperforms state-of-the-art methods across a wide range of reconstruction tasks, including those involving physics-informed neural networks.
Authors: Angelos-Christos Maroudis, Sotirios Xydis
Abstract: Neural Network Pruning has been established as driving force in the exploration of memory and energy efficient solutions with high throughput both during training and at test time. In this paper, we introduce a novel criterion for model compression, named "Expressiveness". Unlike existing pruning methods that rely on the inherent "Importance" of neurons' and filters' weights, ``Expressiveness" emphasizes a neuron's or group of neurons ability to redistribute informational resources effectively, based on the overlap of activations. This characteristic is strongly correlated to a network's initialization state, establishing criterion autonomy from the learning state stateless and thus setting a new fundamental basis for the expansion of compression strategies in regards to the "When to Prune" question. We show that expressiveness is effectively approximated with arbitrary data or limited dataset's representative samples, making ground for the exploration of Data-Agnostic strategies. Our work also facilitates a "hybrid" formulation of expressiveness and importance-based pruning strategies, illustrating their complementary benefits and delivering up to 10x extra gains w.r.t. weight-based approaches in parameter compression ratios, with an average of 1% in performance degradation. We also show that employing expressiveness (independently) for pruning leads to an improvement over top-performing and foundational methods in terms of compression efficiency. Finally, on YOLOv8, we achieve a 46.1% MACs reduction by removing 55.4\% of the parameters, with an increase of 3% in the mean Absolute Precision ($mAP_{50-95}$) for object detection on COCO dataset.
Authors: Huizheng Wang, Hongbin Wang, Shaojun Wei, Yang Hu, Shouyi Yin
Abstract: Attention-based large language models (LLMs) have transformed modern AI applications, but the quadratic cost of self-attention imposes significant compute and memory overhead. Dynamic sparsity (DS) attention mitigates this, yet its hardware efficiency is limited by the added prediction stage and the heavy memory traffic it entails. To address these limitations, this paper proposes BitStopper, a fine-grained algorithm-architecture co-design that operates without a sparsity predictor. First, a bit-serial enable stage fusion (BESF) mechanism is proposed to reuse and minimize the memory access by progressively terminating trivial tokens and merging the prediction stage into the execution stage. Second, a lightweight and adaptive token selection (LATS) strategy is developed to work in concert with the bit-level sparsity speculation. Third, a bit-level asynchronous processing (BAP) strategy is employed to improve compute utilization during the on-demand bit-grained memory fetching. Finally, an elaborate architecture is designed to translate the theoretical complexity reduction into practical performance improvement. Extensive evaluations demonstrate that, compared to state-of-the-art (SOTA) Transformer accelerators, BitStopper achieves 2.03x and 1.89x speedups over Sanger and SOFA, respectively, while delivering 2.4x and 2.1x improvements in energy efficiency.
Authors: Nathan P. Lawrence, Ali Mesbah
Abstract: Goal-conditioned reinforcement learning (RL) concerns the problem of training an agent to maximize the probability of reaching target goal states. This paper presents an analysis of the goal-conditioned setting based on optimal control. In particular, we derive an optimality gap between more classical, often quadratic, objectives and the goal-conditioned reward, elucidating the success of goal-conditioned RL and why classical ``dense'' rewards can falter. We then consider the partially observed Markov decision setting and connect state estimation to our probabilistic reward, further making the goal-conditioned reward well suited to dual control problems. The advantages of goal-conditioned policies are validated on nonlinear and uncertain environments using both RL and predictive control techniques.
Authors: Agatsya Yadav, Renta Chintala Bhargavi
Abstract: Large Language Models (LLMs) offer powerful capabilities, but their significant size and computational requirements hinder deployment on resource-constrained mobile devices. This paper investigates Post-Training Quantization (PTQ) for compressing LLMs for mobile execution. We apply 4-bit PTQ using the BitsAndBytes library with the Hugging Face Transformers framework to Meta's Llama 3.2 3B model. The quantized model is converted to GGUF format using llama.cpp tools for optimized mobile inference. The PTQ workflow achieves a 68.66% reduction in model size through 4-bit quantization, enabling the Llama 3.2 3B model to run efficiently on an Android device. Qualitative validation shows that the 4-bit quantized model can perform inference tasks successfully. We demonstrate the feasibility of running the quantized GGUF model on an Android device using the Termux environment and the Ollama framework. PTQ, especially at 4-bit precision combined with mobile-optimized formats like GGUF, provides a practical pathway for deploying capable LLMs on mobile devices, balancing model size and performance.
Authors: Mengqi Xu, Subha Maity, Joel Dubin
Abstract: In the intensive care unit, the underlying causes of critical illness vary substantially across diagnoses, yet prediction models accounting for diagnostic heterogeneity have not been systematically studied. To address the gap, we evaluate transfer learning approaches for diagnosis-specific mortality prediction and apply both GLM- and XGBoost-based models to the eICU Collaborative Research Database. Our results demonstrate that transfer learning consistently outperforms models trained only on diagnosis-specific data and those using a well-known ICU severity-of-illness score, i.e., APACHE IVa, alone, while also achieving better calibration than models trained on the pooled data. Our findings also suggest that the Youden cutoff is a more appropriate decision threshold than the conventional 0.5 for binary outcomes, and that transfer learning maintains consistently high predictive performance across various cutoff criteria.
Authors: Zihan Pengmei, Spencer C. Guo, Chatipat Lorpaiboon, Aaron R. Dinner
Abstract: Molecular dynamics simulations can generate atomically detailed trajectories of complex systems, but analyzing these dynamics can be challenging when systems lack well-established quantitative descriptors (features). Graph neural networks (GNNs) in which messages are passed between nodes that represent atoms that are spatial neighbors promise to obviate manual feature engineering, but the use of GNNs with biomolecular systems of more than a few hundred residues has been limited in the context of analyzing dynamics by both difficulties in capturing the details of long-range interactions with message passing and the memory and runtime requirements associated with large graphs. Here, we show how local information can be aggregated to reduce memory and runtime requirements without sacrificing atomic detail. We demonstrate that this approach opens the door to analyzing simulations of protein-nucleic acid complexes with thousands of residues on single GPUs within minutes. For systems with hundreds of residues, for which there are sufficient data to make quantitative comparisons, we show that the approach improves performance and interpretability.
Authors: Ming Chen, Sheng Tang, Rong-Xi Tan, Ziniu Li, Jiacheng Chen, Ke Xue, Chao Qian
Abstract: Decoding-based regression, which reformulates regression as a sequence generation task, has emerged as a promising paradigm of applying large language models for numerical prediction. However, its progress is hindered by the misalignment between discrete token-level objectives (e.g., cross-entropy) and continuous numerical values. Existing approaches relying on token-level constraints often fail to capture the global magnitude of the target value, limiting their precision and generalization. In this paper, we propose to unlock the potential of decoding-based regression via Reinforcement Learning (RL). We formulate the generation process as a Markov Decision Process, utilizing sequence-level rewards to enforce global numerical coherence. Extensive experiments on tabular regression and code metric regression demonstrate that our method (specifically with ReMax and GRPO) consistently outperforms both state-of-the-art token-level baselines and traditional regression heads, showing the superiority of introducing sequence-level signals. Our analysis further reveals that RL significantly enhances sampling efficiency and predictive precision, establishing decoding-based regression as a robust and accurate paradigm for general-purpose numerical prediction.
Authors: Xiaocan Li, Shiliang Wu, Zheng Shen
Abstract: Decoupled loss has been a successful reinforcement learning (RL) algorithm to deal with the high data staleness under the asynchronous RL setting. Decoupled loss improves coupled-loss style of algorithms' (e.g., PPO, GRPO) learning stability by introducing a proximal policy to decouple the off-policy corrections (importance weight) from the controlling policy updates (trust region). However, the proximal policy requires an extra forward pass through the network at each training step, creating a computational bottleneck for large language models. We observe that since the proximal policy only serves as a trust region anchor between the behavior and target policies, we can approximate it through simple interpolation without explicit computation. We call this approach A-3PO (APproximated Proximal Policy Optimization). A-3PO eliminates this overhead, reducing training time by 18% while maintaining comparable performance. Code & off-the-shelf example are available at: https://github.com/inclusionAI/AReaL/blob/main/docs/algorithms/prox_approx.md
URLs: https://github.com/inclusionAI/AReaL/blob/main/docs/algorithms/prox_approx.md
Authors: Max Y. Ma, Gen-Hua Shi
Abstract: This work develops the global equations of neural networks through stacked piecewise manifolds, fixed--point theory, and boundary--conditioned iteration. Once fixed coordinates and operators are removed, a neural network appears as a learnable numerical computation shaped by manifold complexity, high--order nonlinearity, and boundary conditions. Real--world data impose strong data complexity, near-infinite scope, scale, and minibatch fragmentation, while training dynamics produce learning complexity through shifting node covers, curvature accumulation, and the rise and decay of plasticity. These forces constrain learnability and explain why capability emerges only when fixed--point regions stabilize. Neural networks do not begin with fixed points; they construct them through residual--driven iteration. This perspective clarifies the limits of monolithic models under geometric and data--induced plasticity and motivates architectures and federated systems that distribute manifold complexity across many elastic models, forming a coherent world--modeling framework grounded in geometry, algebra, fixed points, and real--data complexity.
Authors: Isaac Kofi Nti
Abstract: Recurrent neural architectures such as LSTM and GRU remain widely used in sequence modeling, but they continue to face two core limitations: redundant gate-specific parameters and reduced ability to retain information across long temporal distances. This paper introduces the Quantum-Leap LSTM (QL-LSTM), a recurrent architecture designed to address both challenges through two independent components. The Parameter-Shared Unified Gating mechanism replaces all gate-specific transformations with a single shared weight matrix, reducing parameters by approximately 48 percent while preserving full gating behavior. The Hierarchical Gated Recurrence with Additive Skip Connections component adds a multiplication-free pathway that improves long-range information flow and reduces forget-gate degradation. We evaluate QL-LSTM on sentiment classification using the IMDB dataset with extended document lengths, comparing it to LSTM, GRU, and BiLSTM reference models. QL-LSTM achieves competitive accuracy while using substantially fewer parameters. Although the PSUG and HGR-ASC components are more efficient per time step, the current prototype remains limited by the inherent sequential nature of recurrent models and therefore does not yet yield wall-clock speed improvements without further kernel-level optimization.
Authors: James King, Lewis Cornwall, Andrei Cristian Nica, James Day, Aaron Sim, Neil Dalchau, Lilly Wollman, Joshua Meyers
Abstract: Accurate prediction of protein-protein binding affinity is vital for understanding molecular interactions and designing therapeutics. We adapt Boltz-2, a state-of-the-art structure-based protein-ligand affinity predictor, for protein-protein affinity regression and evaluate it on two datasets, TCR3d and PPB-affinity. Despite high structural accuracy, Boltz-2-PPI underperforms relative to sequence-based alternatives in both small- and larger-scale data regimes. Combining embeddings from Boltz-2-PPI with sequence-based embeddings yields complementary improvements, particularly for weaker sequence models, suggesting different signals are learned by sequence- and structure-based models. Our results echo known biases associated with training with structural data and suggest that current structure-based representations are not primed for performant affinity prediction.
Authors: Humzah Merchant, Bradford Levy
Abstract: Applying LLMs to predictive tasks in finance is challenging due to look-ahead bias resulting from their training on long time-series data. This precludes the backtests typically employed in finance since retraining frontier models from scratch with a specific knowledge cutoff is prohibitive. In this paper, we introduce a fast, effective, and low-cost alternative. Our method guides generation at inference time by adjusting the logits of a large base model using a pair of smaller, specialized models -- one fine-tuned on information to be forgotten and another on information to be retained. We demonstrate that our method effectively removes both verbatim and semantic knowledge, corrects biases, and outperforms prior methods.
Authors: Tongda Xu, Wendi Zheng, Jiajun He, Jose Miguel Hernandez-Lobato, Yan Wang, Ya-Qin Zhang, Jie Tang
Abstract: Vector quantized variational autoencoder (VQ-VAE) is a discrete auto-encoder that compresses images into discrete tokens. It is difficult to train due to discretization. In this paper, we propose a simple yet effective technique, dubbed Gaussian Quant (GQ), that converts a Gaussian VAE with certain constraint into a VQ-VAE without training. GQ generates random Gaussian noise as a codebook and finds the closest noise to the posterior mean. Theoretically, we prove that when the logarithm of the codebook size exceeds the bits-back coding rate of the Gaussian VAE, a small quantization error is guaranteed. Practically, we propose a heuristic to train Gaussian VAE for effective GQ, named target divergence constraint (TDC). Empirically, we show that GQ outperforms previous VQ-VAEs, such as VQGAN, FSQ, LFQ, and BSQ, on both UNet and ViT architectures. Furthermore, TDC also improves upon previous Gaussian VAE discretization methods, such as TokenBridge. The source code is provided in https://github.com/tongdaxu/VQ-VAE-from-Gaussian-VAE.
Authors: Chi-Sheng Chen, Xinyu Zhang, Rong Fu, Qiuzhe Xie, Fan Zhang
Abstract: Quantum machine learning offers a promising pathway for enhancing stock market prediction, particularly under complex, noisy, and highly dynamic financial environments. However, many classical forecasting models struggle with noisy input, regime shifts, and limited generalization capacity. To address these challenges, we propose a Quantum Temporal Convolutional Neural Network (QTCNN) that combines a classical temporal encoder with parameter-efficient quantum convolution circuits for cross-sectional equity return prediction. The temporal encoder extracts multi-scale patterns from sequential technical indicators, while the quantum processing leverages superposition and entanglement to enhance feature representation and suppress overfitting. We conduct a comprehensive benchmarking study on the JPX Tokyo Stock Exchange dataset and evaluate predictions through long-short portfolio construction using out-of-sample Sharpe ratio as the primary performance metric. QTCNN achieves a Sharpe ratio of 0.538, outperforming the best classical baseline by approximately 72\%. These results highlight the practical potential of quantum-enhanced forecasting model, QTCNN, for robust decision-making in quantitative finance.
Authors: Isha Karn, David Jensen
Abstract: Graph neural networks (GNNs) are widely used for the detection of fake news by modeling the content and propagation structure of news articles on social media. We show that two of the most commonly used benchmark data sets - GossipCop and PolitiFact - are poorly suited to evaluating the utility of models that use propagation structure. Specifically, these data sets exhibit shallow, ego-like graph topologies that provide little or no ability to differentiate among modeling methods. We systematically benchmark five GNN architectures against a structure-agnostic multilayer perceptron (MLP) that uses the same node features. We show that MLPs match or closely trail the performance of GNNs, with performance gaps often within 1-2% and overlapping confidence intervals. To isolate the contribution of structure in these datasets, we conduct controlled experiments where node features are shuffled or edge structures randomized. We find that performance collapses under feature shuffling but remains stable under edge randomization. This suggests that structure plays a negligible role in these benchmarks. Structural analysis further reveals that over 75% of nodes are only one hop from the root, exhibiting minimal structural diversity. In contrast, on synthetic datasets where node features are noisy and structure is informative, GNNs significantly outperform MLPs. These findings provide strong evidence that widely used benchmarks do not meaningfully test the utility of modeling structural features, and they motivate the development of datasets with richer, more diverse graph topologies.
Authors: Xiao Li
Abstract: Since the emergence of joint-stock companies, financial fraud by listed firms has repeatedly undermined capital markets. Fraud is difficult to detect because of covert tactics and the high labor and time costs of audits. Traditional statistical models are interpretable but struggle with nonlinear feature interactions, while machine learning models are powerful but often opaque. In addition, most existing methods judge fraud only for the current year based on current year data, limiting timeliness. This paper proposes a financial fraud detection framework for Chinese A-share listed companies based on convolutional neural networks (CNNs). We design a feature engineering scheme that transforms firm-year panel data into image like representations, enabling the CNN to capture cross-sectional and temporal patterns and to predict fraud in advance. Experiments show that the CNN outperforms logistic regression and LightGBM in accuracy, robustness, and early-warning performance, and that proper tuning of the classification threshold is crucial in high-risk settings. To address interpretability, we analyze the model along the dimensions of entity, feature, and time using local explanation techniques. We find that solvency, ratio structure, governance structure, and internal control are general predictors of fraud, while environmental indicators matter mainly in high-pollution industries. Non-fraud firms share stable feature patterns, whereas fraud firms exhibit heterogeneous patterns concentrated in short time windows. A case study of Guanong Shares in 2022 shows that cash flow analysis, social responsibility, governance structure, and per-share indicators are the main drivers of the model's fraud prediction, consistent with the company's documented misconduct.
Authors: Camellia Zakaria, Aryan Sadeghi, Weaam Jaafar, Junshi Xu, Alex Mariakakis, Marianne Hatzopoulou
Abstract: Black carbon (BC) emissions in urban areas are primarily driven by traffic, with hotspots near major roads disproportionately affecting marginalized communities. Because BC monitoring is typically performed using costly and specialized instruments. there is little to no available data on BC from local traffic sources that could help inform policy interventions targeting local factors. By contrast, traffic monitoring systems are widely deployed in cities around the world, highlighting the imbalance between what we know about traffic conditions and what do not know about their environmental consequences. To bridge this gap, we propose a machine learning-driven system that extracts visual information from traffic video to capture vehicles behaviors and conditions. Combining these features with weather data, our model estimates BC at street level, achieving an R-squared value of 0.72 and RMSE of 129.42 ng/m3 (nanogram per cubic meter). From a sustainability perspective, this work leverages resources already supported by urban infrastructure and established modeling techniques to generate information relevant to traffic emission. Obtaining BC concentration data provides actionable insights to support pollution reduction, urban planning, public health, and environmental justice at the local municipal level.
Authors: Xiaolei Lu, Shamim Nemati
Abstract: Accurate prediction of the need for invasive mechanical ventilation (IMV) in intensive care units (ICUs) patients is crucial for timely interventions and resource allocation. However, variability in patient populations, clinical practices, and electronic health record (EHR) systems across institutions introduces domain shifts that degrade the generalization performance of predictive models during deployment. Test-Time Training (TTT) has emerged as a promising approach to mitigate such shifts by adapting models dynamically during inference without requiring labeled target-domain data. In this work, we introduce Adaptive Test-Time Training (AdaTTT), an enhanced TTT framework tailored for EHR-based IMV prediction in ICU settings. We begin by deriving information-theoretic bounds on the test-time prediction error and demonstrate that it is constrained by the uncertainty between the main and auxiliary tasks. To enhance their alignment, we introduce a self-supervised learning framework with pretext tasks: reconstruction and masked feature modeling optimized through a dynamic masking strategy that emphasizes features critical to the main task. Additionally, to improve robustness against domain shifts, we incorporate prototype learning and employ Partial Optimal Transport (POT) for flexible, partial feature alignment while maintaining clinically meaningful patient representations. Experiments across multi-center ICU cohorts demonstrate competitive classification performance on different test-time adaptation benchmarks.
Authors: Jehyeok Yeon, Federico Cinus, Yifan Wu, Luca Luceri
Abstract: Large language models (LLMs) face critical safety challenges, as they can be manipulated to generate harmful content through adversarial prompts and jailbreak attacks. Many defenses are typically either black-box guardrails that filter outputs, or internals-based methods that steer hidden activations by operationalizing safety as a single latent feature or dimension. While effective for simple concepts, this assumption is limiting, as recent evidence shows that abstract concepts such as refusal and temporality are distributed across multiple features rather than isolated in one. To address this limitation, we introduce Graph-Regularized Sparse Autoencoders (GSAEs), which extends SAEs with a Laplacian smoothness penalty on the neuron co-activation graph. Unlike standard SAEs that assign each concept to a single latent feature, GSAEs recover smooth, distributed safety representations as coherent patterns spanning multiple features. We empirically demonstrate that GSAE enables effective runtime safety steering, assembling features into a weighted set of safety-relevant directions and controlling them with a two-stage gating mechanism that activates interventions only when harmful prompts or continuations are detected during generation. This approach enforces refusals adaptively while preserving utility on benign queries. Across safety and QA benchmarks, GSAE steering achieves an average 82% selective refusal rate, substantially outperforming standard SAE steering (42%), while maintaining strong task accuracy (70% on TriviaQA, 65% on TruthfulQA, 74% on GSM8K). Robustness experiments further show generalization across LLaMA-3, Mistral, Qwen, and Phi families and resilience against jailbreak attacks (GCG, AutoDAN), consistently maintaining >= 90% refusal of harmful content.
Authors: Panagiota Kiourti, Anu Singh, Preeti Duraipandian, Weichao Zhou, Wenchao Li
Abstract: This paper studies the robustness of feature attribution methods for deep neural networks. It challenges the current notion of attributional robustness that largely ignores the difference in the model's outputs and introduces a new way of evaluating the robustness of attribution methods. Specifically, we propose a new definition of similar inputs, a new robustness metric, and a novel method based on generative adversarial networks to generate these inputs. In addition, we present a comprehensive evaluation with existing metrics and state-of-the-art attribution methods. Our findings highlight the need for a more objective metric that reveals the weaknesses of an attribution method rather than that of the neural network, thus providing a more accurate evaluation of the robustness of attribution methods.
Authors: Urav Maniar
Abstract: Time series classification faces a fundamental trade-off between accuracy and computational efficiency. While comprehensive ensembles like HIVE-COTE 2.0 achieve state-of-the-art accuracy, their 340-hour training time on the UCR benchmark renders them impractical for large-scale datasets. We investigate whether targeted combinations of two efficient algorithms from complementary paradigms can capture ensemble benefits while maintaining computational feasibility. Combining Hydra (competing convolutional kernels) and Quant (hierarchical interval quantiles) across six ensemble configurations, we evaluate performance on 10 large-scale MONSTER datasets (7,898 to 1,168,774 training instances). Our strongest configuration improves mean accuracy from 0.829 to 0.836, succeeding on 7 of 10 datasets. However, prediction-combination ensembles capture only 11% of theoretical oracle potential, revealing a substantial meta-learning optimization gap. Feature-concatenation approaches exceeded oracle bounds by learning novel decision boundaries, while prediction-level complementarity shows moderate correlation with ensemble gains. The central finding: the challenge has shifted from ensuring algorithms are different to learning how to combine them effectively. Current meta-learning strategies struggle to exploit the complementarity that oracle analysis confirms exists. Improved combination strategies could potentially double or triple ensemble gains across diverse time series classification applications.
Authors: Shrihari Sridharan, Deepak Ravikumar, Anand Raghunathan, Kaushik Roy
Abstract: Instruction tuning is one of the key steps required for adapting large language models (LLMs) to a broad spectrum of downstream applications. However, this procedure is difficult because real-world datasets are rarely homogeneous; they consist of a mixture of diverse information, causing gradient interference, where conflicting gradients pull the model in opposing directions, degrading performance. A common strategy to mitigate this issue is to group data based on semantic or embedding similarity. However, this fails to capture how data influences model parameters during learning. While recent works have attempted to cluster gradients directly, they randomly project gradients into lower dimensions to manage memory, which leads to accuracy loss. Moreover, these methods rely on expert ensembles which necessitates multiple inference passes and expensive on-the-fly gradient computations during inference. To address these limitations, we propose GradientSpace, a framework that clusters samples directly in full-dimensional gradient space. We introduce an online SVD-based algorithm that operates on LoRA gradients to identify latent skills without the infeasible cost of storing all sample gradients. Each cluster is used to train a specialized LoRA expert along with a lightweight router trained to select the best expert during inference. We show that routing to a single, appropriate expert outperforms expert ensembles used in prior work, while significantly reducing inference latency. Our experiments across mathematical reasoning, code generation, finance, and creative writing tasks demonstrate that GradientSpace leads to coherent expert specialization and consistent accuracy gains over state-of-the-art clustering methods and finetuning techniques.
Authors: Shiye Lei, Zhihao Cheng, Dacheng Tao
Abstract: Offline Behavior Distillation (OBD), which condenses massive offline RL data into a compact synthetic behavioral dataset, offers a promising approach for efficient policy training and can be applied across various downstream RL tasks. In this paper, we uncover a misalignment between original and distilled datasets, observing that a high-quality original dataset does not necessarily yield a superior synthetic dataset. Through an empirical analysis of policy performance under varying levels of training loss, we show that datasets with greater state diversity outperforms those with higher state quality when training loss is substantial, as is often the case in OBD, whereas the relationship reverses under minimal loss, which contributes to the misalignment. By associating state quality and diversity in reducing pivotal and surrounding error, respectively, our theoretical analysis establishes that surrounding error plays a more crucial role in policy performance when pivotal error is large, thereby highlighting the importance of state diversity in OBD scenario. Furthermore, we propose a novel yet simple algorithm, state density weighted (SDW) OBD, which emphasizes state diversity by weighting the distillation objective using the reciprocal of state density, thereby distilling a more diverse state information into synthetic data. Extensive experiments across multiple D4RL datasets confirm that SDW significantly enhances OBD performance when the original dataset exhibits limited state diversity.
Authors: Haipeng Cao, Kaining Zhang, Dacheng Tao, Zhaofeng Su
Abstract: Quantum generative models leverage quantum superposition and entanglement to enhance learning efficiency for both classical and quantum data. The quantum denoising diffusion probabilistic model (QuDDPM), inspired by its classical counterpart, has been proposed as a promising framework for quantum generative learning. QuDDPM is capable of efficiently learning and generating quantum data, and it demonstrates excellent performance in learning correlated quantum noise models, quantum many-body phases, and the topological structure of quantum data. However, we show that barren plateaus emerge in QuDDPMs due to the use of 2-design states as the input for the denoising process, which severely undermines the performance of QuDDPM. Through theoretical analysis and experimental validation, we confirm the presence of barren plateaus in the original QuDDPM. To address this issue, we introduce an improved QuDDPM that utilizes a distribution maintaining a certain distance from the Haar distribution, ensuring better trainability. Experimental results demonstrate that our approach effectively mitigates the barren plateau problem and generates samples with higher quality, paving the way for scalable and efficient quantum generative learning.
Authors: Xiangjun Meng, Zhongjian Wang
Abstract: We provide attainable analytical tools to estimate the error of flow-based generative models under the Wasserstein metric and to establish the optimal sampling iteration complexity bound with respect to dimension as $O(\sqrt{d})$. We show this error can be explicitly controlled by two parts: the Lipschitzness of the push-forward maps of the backward flow which scales independently of the dimension; and a local discretization error scales $O(\sqrt{d})$ in terms of dimension. The former one is related to the existence of Lipschitz changes of variables induced by the (heat) flow. The latter one consists of the regularity of the score function in both spatial and temporal directions. These assumptions are valid in the flow-based generative model associated with the F\"{o}llmer process and $1$-rectified flow under the Gaussian tail assumption. As a consequence, we show that the sampling iteration complexity grows linearly with the square root of the trace of the covariance operator, which is related to the invariant distribution of the forward process.
Authors: Waleed Razzaq, Yun-Bo Zhao
Abstract: Estimating the Remaining Useful Life (RUL) of mechanical systems is pivotal in Prognostics and Health Management (PHM). Rolling-element bearings are among the most frequent causes of machinery failure, highlighting the need for robust RUL estimation methods. Existing approaches often suffer from poor generalization, lack of robustness, high data demands, and limited interpretability. This paper proposes a novel multimodal-RUL framework that jointly leverages image representations (ImR) and time-frequency representations (TFR) of multichannel, nonstationary vibration signals. The architecture comprises three branches: (1) an ImR branch and (2) a TFR branch, both employing multiple dilated convolutional blocks with residual connections to extract spatial degradation features; and (3) a fusion branch that concatenates these features and feeds them into an LSTM to model temporal degradation patterns. A multi-head attention mechanism subsequently emphasizes salient features, followed by linear layers for final RUL regression. To enable effective multimodal learning, vibration signals are converted into ImR via the Bresenham line algorithm and into TFR using Continuous Wavelet Transform. We also introduce multimodal Layer-wise Relevance Propagation (multimodal-LRP), a tailored explainability technique that significantly enhances model transparency. The approach is validated on the XJTU-SY and PRONOSTIA benchmark datasets. Results show that our method matches or surpasses state-of-the-art baselines under both seen and unseen operating conditions, while requiring ~28 % less training data on XJTU-SY and ~48 % less on PRONOSTIA. The model exhibits strong noise resilience, and multimodal-LRP visualizations confirm the interpretability and trustworthiness of predictions, making the framework highly suitable for real-world industrial deployment.
Authors: Tony Salloom, Okyay Kaynak, Wei He
Abstract: Short-term water demand forecasting (StWDF) is the foundation stone in the derivation of an optimal plan for controlling water supply systems. Deep learning (DL) approaches provide the most accurate solutions for this purpose. However, they suffer from complexity problem due to the massive number of parameters, in addition to the high forecasting error at the extreme points. In this work, an effective method to alleviate the error at these points is proposed. It is based on extending the data by inserting virtual data within the actual data to relieve the nonlinearity around them. To our knowledge, this is the first work that considers the problem related to the extreme points. Moreover, the water demand forecasting model proposed in this work is a novel DL model with relatively low complexity. The basic model uses the gated recurrent unit (GRU) to handle the sequential relationship in the historical demand data, while an unsupervised classification method, K-means, is introduced for the creation of new features to enhance the prediction accuracy with less number of parameters. Real data obtained from two different water plants in China are used to train and verify the model proposed. The prediction results and the comparison with the state-of-the-art illustrate that the method proposed reduces the complexity of the model six times of what achieved in the literature while conserving the same accuracy. Furthermore, it is found that extending the data set significantly reduces the error by about 30%. However, it increases the training time.
Authors: Tian Lan
Abstract: We present a novel approach to EEG decoding for non-invasive brain machine interfaces (BMIs), with a focus on motor-behavior classification. While conventional convolutional architectures such as EEGNet and DeepConvNet are effective in capturing local spatial patterns, they are markedly less suited for modeling long-range temporal dependencies and nonlinear dynamics. To address this limitation, we integrate an Echo State Network (ESN), a prominent paradigm in reservoir computing into the decoding pipeline. ESNs construct a high-dimensional, sparsely connected recurrent reservoir that excels at tracking temporal dynamics, thereby complementing the spatial representational power of CNNs. Evaluated on a skateboard-trick EEG dataset preprocessed via the PREP pipeline and implemented in MNE-Python, our ESNNet achieves 83.2% within-subject and 51.3% LOSO accuracies, surpassing widely used CNN-based baselines. Code is available at https://github.com/Yutiankunkun/Motion-Decoding-Using-Biosignals
URLs: https://github.com/Yutiankunkun/Motion-Decoding-Using-Biosignals
Authors: Sourjya Roy, Shrihari Sridharan, Surya Selvam, Anand Raghunathan
Abstract: As Large Language Models (LLMs) scale in size and context length, the memory requirements of the key value (KV) cache have emerged as a major bottleneck during autoregressive decoding. The KV cache grows with sequence length and embedding dimension, often exceeding the memory footprint of the model itself and limiting achievable batch sizes and context windows. To address this challenge, we present KV CAR, a unified and architecture agnostic framework that significantly reduces KV cache storage while maintaining model fidelity. KV CAR combines two complementary techniques. First, a lightweight autoencoder learns compact representations of key and value tensors along the embedding dimension, compressing them before they are stored in the KV cache and restoring them upon retrieval. Second, a similarity driven reuse mechanism identifies opportunities to reuse KV tensors of specific attention heads across adjacent layers. Together, these methods reduce the dimensional and structural redundancy in KV tensors without requiring changes to the transformer architecture. Evaluations on GPT 2 and TinyLLaMA models across Wikitext, C4, PIQA, and Winogrande datasets demonstrate that KV CAR achieves up to 47.85 percent KV cache memory reduction with minimal impact on perplexity and zero shot accuracy. System level measurements on an NVIDIA A40 GPU show that the reduced KV footprint directly translates into longer sequence lengths and larger batch sizes during inference. These results highlight the effectiveness of KV CAR in enabling memory efficient LLM inference.
Authors: Lin Yang, Xiang Li, Xin Ma, Xinxin Zhao
Abstract: Patients with motor dysfunction show low subjective engagement in rehabilitation training. Traditional SSVEP-based brain-computer interface (BCI) systems rely heavily on external visual stimulus equipment, limiting their practicality in real-world settings. This study proposes an augmented reality steady-state visually evoked potential (AR-SSVEP) system to address the lack of patient initiative and the high workload on therapists. Firstly, we design four HoloLens 2-based EEG classes and collect EEG data from seven healthy subjects for analysis. Secondly, we build upon the conventional CNN-BiLSTM architecture by integrating a multi-head attention mechanism (MACNN-BiLSTM). We extract ten temporal-spectral EEG features and feed them into a CNN to learn high-level representations. Then, we use BiLSTM to model sequential dependencies and apply a multi-head attention mechanism to highlight motor-intention-related patterns. Finally, the SHAP (SHapley Additive exPlanations) method is applied to visualize EEG feature contributions to the neural network's decision-making process, enhancing the model's interpretability. These findings enhance real-time motor intention recognition and support recovery in patients with motor impairments.
Authors: Nikhil Verma, Joonas Linnosmaa, Espinosa-Leal Leonardo, Napat Vajragupta
Abstract: The paper presents the formulation, implementation, and evaluation of the ArcGD optimiser. The evaluation is conducted initially on a non-convex benchmark function and subsequently on a real-world ML dataset. The initial comparative study using the Adam optimiser is conducted on a stochastic variant of the highly non-convex and notoriously challenging Rosenbrock function, renowned for its narrow, curved valley, across dimensions ranging from 2D to 1000D and an extreme case of 50,000D. Two configurations were evaluated to eliminate learning-rate bias: (i) both using ArcGD's effective learning rate and (ii) both using Adam's default learning rate. ArcGD consistently outperformed Adam under the first setting and, although slower under the second, achieved super ior final solutions in most cases. In the second evaluation, ArcGD is evaluated against state-of-the-art optimizers (Adam, AdamW, Lion, SGD) on the CIFAR-10 image classification dataset across 8 diverse MLP architectures ranging from 1 to 5 hidden layers. ArcGD achieved the highest average test accuracy (50.7%) at 20,000 iterations, outperforming AdamW (46.6%), Adam (46.8%), SGD (49.6%), and Lion (43.4%), winning or tying on 6 of 8 architectures. Notably, while Adam and AdamW showed strong early convergence at 5,000 iterations, but regressed with extended training, whereas ArcGD continued improving, demonstrating generalization and resistance to overfitting without requiring early stopping tuning. Strong performance on geometric stress tests and standard deep-learning benchmarks indicates broad applicability, highlighting the need for further exploration. Moreover, it is also shown that a variant of ArcGD can be interpreted as a special case of the Lion optimiser, highlighting connections between the inherent mechanisms of such optimisation methods.
Authors: Chang Liu, Vivian Li, Linus Leong, Vladimir Radenkovic, Pietro Li\`o, Chaitanya K. Joshi
Abstract: Geometric Graph Neural Networks (GNNs) and Transformers have become state-of-the-art for learning from 3D protein structures. However, their reliance on message passing prevents them from capturing the hierarchical interactions that govern protein function, such as global domains and long-range allosteric regulation. In this work, we argue that the network architecture itself should mirror this biological hierarchy. We introduce Geometric Graph U-Nets, a new class of models that learn multi-scale representations by recursively coarsening and refining the protein graph. We prove that this hierarchical design can theoretically more expressive than standard Geometric GNNs. Empirically, on the task of protein fold classification, Geometric U-Nets substantially outperform invariant and equivariant baselines, demonstrating their ability to learn the global structural patterns that define protein folds. Our work provides a principled foundation for designing geometric deep learning architectures that can learn the multi-scale structure of biomolecules.
Authors: Zilong Wang, Shuai Li
Abstract: The problem of two-sided matching markets is well-studied in computer science and economics, owing to its diverse applications across numerous domains. Since market participants are usually uncertain about their preferences in various online matching platforms, an emerging line of research is dedicated to the online setting where one-side participants (players) learn their unknown preferences through multiple rounds of interactions with the other side (arms). Sankararaman et al. provide an $\Omega\left( \frac{N\log(T)}{\Delta^2} + \frac{K\log(T)}{\Delta} \right)$ regret lower bound for this problem under serial dictatorship assumption, where $N$ is the number of players, $K (\geq N)$ is the number of arms, $\Delta$ is the minimum reward gap across players and arms, and $T$ is the time horizon. Serial dictatorship assumes arms have the same preferences, which is common in reality when one side participants have a unified evaluation standard. Recently, the work of Kong and Li proposes the ET-GS algorithm and achieves an $O\left( \frac{K\log(T)}{\Delta^2} \right)$ regret upper bound, which is the best upper bound attained so far. Nonetheless, a gap between the lower and upper bounds, ranging from $N$ to $K$, persists. It remains unclear whether the lower bound or the upper bound needs to be improved. In this paper, we propose a multi-level successive selection algorithm that obtains an $O\left( \frac{N\log(T)}{\Delta^2} + \frac{K\log(T)}{\Delta} \right)$ regret bound when the market satisfies serial dictatorship. To the best of our knowledge, we are the first to propose an algorithm that matches the lower bound in the problem of matching markets with bandits.
Authors: Weiqi Guan, Zihao Shi
Abstract: While Dirichlet energy serves as a prevalent metric for quantifying over-smoothing, it is inherently restricted to capturing first-order feature derivatives. To address this limitation, we propose a generalized family of node similarity measures based on the energy of higher-order feature derivatives. Through a rigorous theoretical analysis of the relationships among these measures, we establish the decay rates of Dirichlet energy under both continuous heat diffusion and discrete aggregation operators. Furthermore, our analysis reveals an intrinsic connection between the over-smoothing decay rate and the spectral gap of the graph Laplacian. Finally, empirical results demonstrate that attention-based Graph Neural Networks (GNNs) suffer from over-smoothing when evaluated under these proposed metrics.
Authors: Vasileios Sevetlidis, George Pavlidis, Antonios Gasteratos
Abstract: Positive-Unlabeled (PU) learning addresses classification problems where only a subset of positive examples is labeled and the remaining data is unlabeled, making explicit negative supervision unavailable. Existing PU methods often rely on negative-risk estimation or pseudo-labeling, which either require strong distributional assumptions or can collapse in high-dimensional settings. We propose AngularPU, a novel PU framework that operates on the unit hypersphere using cosine similarity and angular margin. In our formulation, the positive class is represented by a learnable prototype vector, and classification reduces to thresholding the cosine similarity between an embedding and this prototype-eliminating the need for explicit negative modeling. To counteract the tendency of unlabeled embeddings to cluster near the positive prototype, we introduce an angular regularizer that encourages dispersion of the unlabeled set over the hypersphere, improving separation. We provide theoretical guarantees on the Bayes-optimality of the angular decision rule, consistency of the learned prototype, and the effect of the regularizer on the unlabeled distribution. Experiments on benchmark datasets demonstrate that AngularPU achieves competitive or superior performance compared to state-of-the-art PU methods, particularly in settings with scarce positives and high-dimensional embeddings, while offering geometric interpretability and scalability.
Authors: Vedansh Sharma
Abstract: Classical convergence guarantees for gradient-based learning in games require the pseudo-gradient to be (strongly) monotone in Euclidean geometry as shown by rosen(1965), a condition that often fails even in simple games with strong cross-player couplings. We introduce Small-Gain Nash (SGN), a block small-gain condition in a custom block-weighted geometry. SGN converts local curvature and cross-player Lipschitz coupling bounds into a tractable certificate of contraction. It constructs a weighted block metric in which the pseudo-gradient becomes strongly monotone on any region where these bounds hold, even when it is non-monotone in the Euclidean sense. The continuous flow is exponentially contracting in this designed geometry, and projected Euler and RK4 discretizations converge under explicit step-size bounds derived from the SGN margin and a local Lipschitz constant. Our analysis reveals a certified ``timescale band'', a non-asymptotic, metric-based certificate that plays a TTUR-like role: rather than forcing asymptotic timescale separation via vanishing, unequal step sizes, SGN identifies a finite band of relative metric weights for which a single-step-size dynamics is provably contractive. We validate the framework on quadratic games where Euclidean monotonicity analysis fails to predict convergence, but SGN successfully certifies it, and extend the construction to mirror/Fisher geometries for entropy-regularized policy gradient in Markov games. The result is an offline certification pipeline that estimates curvature, coupling, and Lipschitz parameters on compact regions, optimizes block weights to enlarge the SGN margin, and returns a structural, computable convergence certificate consisting of a metric, contraction rate, and safe step-sizes for non-monotone games.
Authors: Agung Nugraha, Heungjun Im, Jihwan Lee
Abstract: High-performance concrete offers exceptional strength and durability but requires complex mix designs involving many interdependent variables and practical constraints. While data-driven methods have advanced predictive modeling for forward design, inverse design, which focuses on determining mix compositions that achieve target performance, remains limited, particularly in design situations where some mix variables are fixed by constraints and only the remaining variables must be determined. This study proposes a cooperative neural network framework for the partial inverse design of high-performance concrete. The framework combines two coupled neural network models, an imputation model that infers the undetermined variables and a surrogate model that predicts compressive strength. Through cooperative learning, the model generates valid and performance-consistent mix designs in a single forward pass while accommodating different constraint combinations without retraining. Its performance is compared with both probabilistic and generative approaches, including Bayesian inference based on a Gaussian process surrogate and autoencoder-based models. Evaluated on a benchmark dataset, the proposed model achieves stable and higher R-squared values of 0.87-0.92 and reduces mean squared error by an average of 50 percent compared with autoencoder baselines and by an average of 70 percent compared with Bayesian inference. The results demonstrate that the cooperative neural network provides an accurate, robust, and computationally efficient foundation for constraint-aware, data-driven mix proportioning in concrete engineering.
Authors: Zhenhao Li, Xu Cheng, Yi Zhou
Abstract: This paper studies the key problems of bearing fault diagnosis of high-speed train. As the core component of the train operation system, the health of bearings is directly related to the safety of train operation. The traditional diagnostic methods are facing the challenge of insufficient diagnostic accuracy under complex conditions. To solve these problems, we propose a novel Neural Factorization-based Classification (NFC) framework for bearing fault diagnosis. It is built on two core idea: 1) Embedding vibration time series into multiple mode-wise latent feature vectors to capture diverse fault-related patterns; 2) Leveraging neural factorization principles to fuse these vectors into a unified vibration representation. This design enables effective mining of complex latent fault characteristics from raw time-series data. We further instantiate the framework with two models CP-NFC and Tucker-NFC based on CP and Tucker fusion schemes, respectively. Experimental results show that both models achieve superior diagnostic performance compared with traditional machine learning methods. The comparative analysis provides valuable empirical evidence and practical guidance for selecting effective diagnostic strategies in high-speed train bearing monitoring.
Authors: Clifford F, Devika Jay, Abhishek Sarkar, Satheesh K Perepu, Santhosh G S, Kaushik Dey, Balaraman Ravindran
Abstract: As Reinforcement Learning (RL) agents are increasingly deployed in real-world applications, ensuring their behavior is transparent and trustworthy is paramount. A key component of trust is explainability, yet much of the work in Explainable RL (XRL) focuses on local, single-step decisions. This paper addresses the critical need for explaining an agent's long-term behavior through trajectory-level analysis. We introduce a novel framework that ranks entire trajectories by defining and aggregating a new state-importance metric. This metric combines the classic Q-value difference with a "radical term" that captures the agent's affinity to reach its goal, providing a more nuanced measure of state criticality. We demonstrate that our method successfully identifies optimal trajectories from a heterogeneous collection of agent experiences. Furthermore, by generating counterfactual rollouts from critical states within these trajectories, we show that the agent's chosen path is robustly superior to alternatives, thereby providing a powerful "Why this, and not that?" explanation. Our experiments in standard OpenAI Gym environments validate that our proposed importance metric is more effective at identifying optimal behaviors compared to classic approaches, offering a significant step towards trustworthy autonomous systems.
Authors: Alexandr Plashchinsky
Abstract: We introduce the Parent-Guided Semantic Reward Model (PGSRM), a lightweight reward framework for reinforcement learning (RL) of transformer language models. PGSRM replaces binary correctness signals, human preference data, and trained reward models with a simple signal: cosine similarity between a parent model's reference output embedding and a child model's generated output for the same input. This yields a dense, semantically meaningful reward with no human annotation or additional model training. We apply PGSRM on five language tasks and find that it produces smoother reward improvement and more stable PPO dynamics than a binary reward baseline, suggesting that embedding-based semantic rewards are a practical alternative to RLHF-style reward modeling for parent-guided alignment in smaller transformer models.
Authors: Aseer Al Faisal
Abstract: Phishing is a cybercrime in which individuals are deceived into revealing personal information, often resulting in financial loss. These attacks commonly occur through fraudulent messages, misleading advertisements, and compromised legitimate websites. This study proposes a Quantile Regression Deep Q-Network (QR-DQN) approach that integrates RoBERTa semantic embeddings with handcrafted lexical features to enhance phishing detection while accounting for uncertainties. Unlike traditional DQN methods that estimate single scalar Q-values, QR-DQN leverages quantile regression to model the distribution of returns, improving stability and generalization on unseen phishing data. A diverse dataset of 105,000 URLs was curated from PhishTank, OpenPhish, Cloudflare, and other sources, and the model was evaluated using an 80/20 train-test split. The QR-DQN framework achieved a test accuracy of 99.86%, precision of 99.75%, recall of 99.96%, and F1-score of 99.85%, demonstrating high effectiveness. Compared to standard DQN with lexical features, the hybrid QR-DQN with lexical and semantic features reduced the generalization gap from 1.66% to 0.04%, indicating significant improvement in robustness. Five-fold cross-validation confirmed model reliability, yielding a mean accuracy of 99.90% with a standard deviation of 0.04%. These results suggest that the proposed hybrid approach effectively identifies phishing threats, adapts to evolving attack strategies, and generalizes well to unseen data.
Authors: Salma Albelali, Moataz Ahmed
Abstract: Deep learning (DL) models, a specialized class of multilayer neural networks, have become central to time-series forecasting in critical domains such as environmental monitoring and the Internet of Things (IoT). Among these, Bidirectional Long Short-Term Memory (BiLSTM) architectures are particularly effective in capturing complex temporal dependencies. However, the robustness and generalization of such models are highly sensitive to input data characteristics - an aspect that remains underexplored in existing literature. This study presents a systematic empirical analysis of two key data-centric factors: input sequence length and additive noise. To support this investigation, a modular and reproducible forecasting pipeline is developed, incorporating standardized preprocessing, sequence generation, model training, validation, and evaluation. Controlled experiments are conducted on three real-world datasets with varying sampling frequencies to assess BiLSTM performance under different input conditions. The results yield three key findings: (1) longer input sequences significantly increase the risk of overfitting and data leakage, particularly in data-constrained environments; (2) additive noise consistently degrades predictive accuracy across sampling frequencies; and (3) the simultaneous presence of both factors results in the most substantial decline in model stability. While datasets with higher observation frequencies exhibit greater robustness, they remain vulnerable when both input challenges are present. These findings highlight important limitations in current DL-based forecasting pipelines and underscore the need for data-aware design strategies. This work contributes to a deeper understanding of DL model behavior in dynamic time-series environments and provides practical insights for developing more reliable and generalizable forecasting systems.
Authors: MinCheol Jeon
Abstract: Time series forecasting in real world environments faces significant challenges non stationarity, multi scale temporal patterns, and distributional shifts that degrade model stability and accuracy. This study propose AdaMamba, a unified forecasting architecture that integrates adaptive normalization, multi scale trend extraction, and contextual sequence modeling to address these challenges. AdaMamba begins with an Adaptive Normalization Block that removes non stationary components through multi scale convolutional trend extraction and channel wise recalibration, enabling consistent detrending and variance stabilization. The normalized sequence is then processed by a Context Encoder that combines patch wise embeddings, positional encoding, and a Mamba enhanced Transformer layer with a mixture of experts feed forward module, allowing efficient modeling of both long range dependencies and local temporal dynamics. A lightweight prediction head generates multi horizon forecasts, and a denormalization mechanism reconstructs outputs by reintegrating local trends to ensure robustness under varying temporal conditions. AdaMamba provides strong representational capacity with modular extensibility, supporting deterministic prediction and compatibility with probabilistic extensions. Its design effectively mitigates covariate shift and enhances predictive reliability across heterogeneous datasets. Experimental evaluations demonstrate that AdaMamba's combination of adaptive normalization and expert augmented contextual modeling yields consistent improvements in stability and accuracy over conventional Transformer based baselines.
Authors: Salma Albelali, Moataz Ahmed
Abstract: Deep learning models, particularly Long Short-Term Memory (LSTM) networks, are widely used in time series forecasting due to their ability to capture complex temporal dependencies. However, evaluation integrity is often compromised by data leakage, a methodological flaw in which input-output sequences are constructed before dataset partitioning, allowing future information to unintentionally influence training. This study investigates the impact of data leakage on performance, focusing on how validation design mediates leakage sensitivity. Three widely used validation techniques (2-way split, 3-way split, and 10-fold cross-validation) are evaluated under both leaky (pre-split sequence generation) and clean conditions, with the latter mitigating leakage risk by enforcing temporal separation during data splitting prior to sequence construction. The effect of leakage is assessed using RMSE Gain, which measures the relative increase in RMSE caused by leakage, computed as the percentage difference between leaky and clean setups. Empirical results show that 10-fold cross-validation exhibits RMSE Gain values of up to 20.5% at extended lag steps. In contrast, 2-way and 3-way splits demonstrate greater robustness, typically maintaining RMSE Gain below 5% across diverse configurations. Moreover, input window size and lag step significantly influence leakage sensitivity: smaller windows and longer lags increase the risk of leakage, whereas larger windows help reduce it. These findings underscore the need for configuration-aware, leakage-resistant evaluation pipelines to ensure reliable performance estimation.
Authors: Munshi Mahbubur Rahman, Shimei Pan, James R. Foulds
Abstract: The increasing use of Artificial Intelligence (AI) in critical societal domains has amplified concerns about fairness, particularly regarding unequal treatment across sensitive attributes such as race, gender, and socioeconomic status. While there has been substantial work on ensuring AI fairness, navigating trade-offs between competing notions of fairness as well as predictive accuracy remains challenging, creating barriers to the practical deployment of fair AI systems. To address this, we introduce a unifying human-centered fairness framework that systematically covers eight distinct fairness metrics, formed by combining individual and group fairness, infra-marginal and intersectional assumptions, and outcome-based and equality-of-opportunity (EOO) perspectives. This structure allows stakeholders to align fairness interventions with their values and contextual considerations. The framework uses a consistent and easy-to-understand formulation for all metrics to reduce the learning curve for non-experts. Rather than privileging a single fairness notion, the framework enables stakeholders to assign weights across multiple fairness objectives, reflecting their priorities and facilitating multi-stakeholder compromises. We apply this approach to four real-world datasets: the UCI Adult census dataset for income prediction, the COMPAS dataset for criminal recidivism, the German Credit dataset for credit risk assessment, and the MEPS dataset for healthcare utilization. We show that adjusting weights reveals nuanced trade-offs between different fairness metrics. Finally, through case studies in judicial decision-making and healthcare, we demonstrate how the framework can inform practical and value-sensitive deployment of fair AI systems.
Authors: Adrian Przybysz, Miko{\l}aj Ko{\l}ek, Franciszek Sobota, Jarek Duda
Abstract: Estimating the Hessian matrix, especially for neural network training, is a challenging problem due to high dimensionality and cost. In this work, we compare the classical Sherman-Morrison update used in the popular BFGS method (Broy-den-Fletcher-Goldfarb-Shanno), which maintains a positive definite Hessian approximation under a convexity assumption, with a novel approach called Online Gradient Regression (OGR). OGR performs regression of gradients against positions using an exponential moving average to estimate second derivatives online, without requiring Hessian inversion. Unlike BFGS, OGR allows estimation of a general (not necessarily positive definite) Hessian and can thus handle non-convex structures. We evaluate both methods across standard test functions and demonstrate that OGR achieves faster convergence and improved loss, particularly in non-convex settings.
Authors: Ben Jacobsen, Kassem Fawaz
Abstract: We study the classic problem of prediction with expert advice under the constraint of local differential privacy (LDP). In this context, we first show that a classical algorithm naturally satisfies LDP and then design two new algorithms that improve it: RW-AdaBatch and RW-Meta. For RW-AdaBatch, we exploit the limited-switching behavior induced by LDP to provide a novel form of privacy amplification that grows stronger on easier data, analogous to the shuffle model in offline learning. Drawing on the theory of random walks, we prove that this improvement carries essentially no utility cost. For RW-Meta, we develop a general method for privately selecting between experts that are themselves non-trivial learning algorithms, and we show that in the context of LDP this carries no extra privacy cost. In contrast, prior work has only considered data-independent experts. We also derive formal regret bounds that scale inversely with the degree of independence between experts. Our analysis is supplemented by evaluation on real-world data reported by hospitals during the COVID-19 pandemic; RW-Meta outperforms both the classical baseline and a state-of-the-art \textit{central} DP algorithm by 1.5-3$\times$ on the task of predicting which hospital will report the highest density of COVID patients each week.
Authors: Yu Yu, Qian Xie, Nairen Cao, Li Jin
Abstract: Designing state encoders for reinforcement learning (RL) with multiple information sources -- such as sensor measurements, time-series signals, image observations, and textual instructions -- remains underexplored and often requires manual design. We formalize this challenge as a problem of composite neural architecture search (NAS), where multiple source-specific modules and a fusion module are jointly optimized. Existing NAS methods overlook useful side information from the intermediate outputs of these modules -- such as their representation quality -- limiting sample efficiency in multi-source RL settings. To address this, we propose an LLM-driven NAS pipeline that leverages language-model priors and intermediate-output signals to guide sample-efficient search for high-performing composite state encoders. On a mixed-autonomy traffic control task, our approach discovers higher-performing architectures with fewer candidate evaluations than traditional NAS baselines and the LLM-based GENIUS framework.
Authors: Emily Jin, Andrei Cristian Nica, Mikhail Galkin, Jarrid Rector-Brooks, Kin Long Kelvin Lee, Santiago Miret, Frances H. Arnold, Michael Bronstein, Avishek Joey Bose, Alexander Tong, Cheng-Hao Liu
Abstract: Accurately predicting experimentally-realizable 3D molecular crystal structures from their 2D chemical graphs is a long-standing open challenge in computational chemistry called crystal structure prediction (CSP). Efficiently solving this problem has implications ranging from pharmaceuticals to organic semiconductors, as crystal packing directly governs the physical and chemical properties of organic solids. In this paper, we introduce OXtal, a large-scale 100M parameter all-atom diffusion model that directly learns the conditional joint distribution over intramolecular conformations and periodic packing. To efficiently scale OXtal, we abandon explicit equivariant architectures imposing inductive bias arising from crystal symmetries in favor of data augmentation strategies. We further propose a novel crystallization-inspired lattice-free training scheme, Stoichiometric Stochastic Shell Sampling ($S^4$), that efficiently captures long-range interactions while sidestepping explicit lattice parametrization -- thus enabling more scalable architectural choices at all-atom resolution. By leveraging a large dataset of 600K experimentally validated crystal structures (including rigid and flexible molecules, co-crystals, and solvates), OXtal achieves orders-of-magnitude improvements over prior ab initio machine learning CSP methods, while remaining orders of magnitude cheaper than traditional quantum-chemical approaches. Specifically, OXtal recovers experimental structures with conformer $\text{RMSD}_1<0.5$ {\AA} and attains over 80\% packing similarity rate, demonstrating its ability to model both thermodynamic and kinetic regularities of molecular crystallization.
Authors: Minshen Zhang, Xiang Hu, Jianguo Li, Wei Wu, Kewei Tu
Abstract: We explore Multi-Head FFN (MH-FFN) as a replacement of FFN in the Transformer architecture, motivated by the structural similarity between single-head attention and FFN. While multi-head mechanisms enhance expressivity in attention, naively applying them to FFNs faces two challenges: memory consumption scaling with the head count, and an imbalanced ratio between the growing intermediate size and the fixed head dimension as models scale, which degrades scalability and expressive power. To address these challenges, we propose Flash Multi-Head FFN (FlashMHF), with two key innovations: an I/O-aware fused kernel computing outputs online in SRAM akin to FlashAttention, and a design using dynamically weighted parallel sub-networks to maintain a balanced ratio between intermediate and head dimensions. Validated on models from 128M to 1.3B parameters, FlashMHF consistently improves perplexity and downstream task accuracy over SwiGLU FFNs, while reducing peak memory usage by 3-5x and accelerating inference by up to 1.08x. Our work establishes the multi-head design as a superior architectural principle for FFNs, presenting FlashMHF as a powerful, efficient, and scalable alternative to FFNs in Transformers.
Authors: Ali Ebrahimpour-Boroojeny
Abstract: We propose new methodologies for both unlearning random set of samples and class unlearning and show that they outperform existing methods. The main driver of our unlearning methods is the similarity of predictions to a retrained model on both the forget and remain samples. We introduce Adversarial Machine UNlearning (AMUN), which surpasses prior state-of-the-art methods for image classification based on SOTA MIA scores. AMUN lowers the model's confidence on forget samples by fine-tuning on their corresponding adversarial examples. Through theoretical analysis, we identify factors governing AMUN's performance, including smoothness. To facilitate training of smooth models with a controlled Lipschitz constant, we propose FastClip, a scalable method that performs layer-wise spectral-norm clipping of affine layers. In a separate study, we show that increased smoothness naturally improves adversarial example transfer, thereby supporting the second factor above. Following the same principles for class unlearning, we show that existing methods fail in replicating a retrained model's behavior by introducing a nearest-neighbor membership inference attack (MIA-NN) that uses the probabilities assigned to neighboring classes to detect unlearned samples and demonstrate the vulnerability of such methods. We then propose a fine-tuning objective that mitigates this leakage by approximating, for forget-class inputs, the distribution over remaining classes that a model retrained from scratch would produce. To construct this approximation, we estimate inter-class similarity and tilt the target model's distribution accordingly. The resulting Tilted ReWeighting(TRW) distribution serves as the desired target during fine-tuning. Across multiple benchmarks, TRW matches or surpasses existing unlearning methods on prior metrics.
Authors: Kevin Lee, Pablo Millan Arias
Abstract: Layer-wise Relevance Propagation (LRP) provides principled attribution for neural networks through conservation properties and foundations in Deep Taylor Decomposition. However, existing implementations operate at the module level, requiring architecture-specific propagation rules and modifications. These limit the generality of target model and sustainability of implementations as architectures evolve. We introduce DynamicLRP, a model-agnostic LRP framework operating at the tensor operation level. By decomposing attribution to individual operations within computation graphs and introducing a novel mechanism for deferred activation resolution, named the Promise System, our approach achieves true architecture agnosticity while maintaining LRP's theoretical guarantees. This design operates independently of backpropagation machinery, enabling operation on arbitrary computation graphs without model modification and side-by-side execution with gradient backpropagation. Being based on computation graphs, this method is theoretically extensible to other deep learning libraries that support auto-differentiation. We demonstrate faithfulness matching or exceeding specialized implementations (1.77 vs 1.69 ABPC on VGG, equivalent performance on ViT, 93.70\% and 95.06\% top-1 attribution accuracy for explaining RoBERTa-large and Flan-T5-large answers on SQuADv2, respectively) while maintaining practical efficiency on models with hundreds of millions of parameters. We achieved 99.92\% node coverage across 31,465 computation graph nodes from 15 diverse architectures, including state-space models (Mamba), audio transformers (Whisper), and multimodal systems (DePlot) without any model-specific code with rules for 47 fundamental operations implemented. Our operation-level decomposition and Promise System establish a sustainable, extensible foundation for LRP across evolving architectures.
Authors: Daniel Ohayon, Itay Lamprecht, Itay Hubara, Israel Cohen, Daniel Soudry, Noam Elata
Abstract: Modern large language models increasingly require long contexts for reasoning and multi-document tasks, but attention's quadratic complexity creates a severe computational bottleneck. We present Block-Sparse FlashAttention (BSFA), a drop-in replacement that accelerates long-context inference while preserving model quality. Unlike methods that predict importance before computing scores, BSFA computes exact query-key similarities to select the top-k most important value blocks for each query. By comparing per-block maximum scores against calibrated thresholds, we skip approximately 50% of the computation and memory transfers for pruned blocks. Our training-free approach requires only a one-time threshold calibration on a small dataset to learn the per-layer and per-head attention score distributions. We provide a CUDA kernel implementation that can be used as a drop-in replacement for FlashAttention. On Llama-3.1-8B, BSFA achieves up to 1.10x speedup on real-world reasoning benchmarks and up to 1.24x for needle-in-a-haystack retrieval tasks while maintaining above 99% baseline accuracy, with certain configurations even improving accuracy by focusing on the most relevant content, substantially outperforming existing sparse attention methods. The implementation is available at https://github.com/Danielohayon/Block-Sparse-Flash-Attention
URLs: https://github.com/Danielohayon/Block-Sparse-Flash-Attention
Authors: Jose Geraldo Fernandes, Luiz Facury de Souza, Pedro Robles Dutenhefner, Gisele L. Pappa, Wagner Meira Jr
Abstract: Deep learning models have shown high accuracy in classifying electrocardiograms (ECGs), but their black box nature hinders clinical adoption due to a lack of trust and interpretability. To address this, we propose a novel three-stage training paradigm that transfers knowledge from multimodal clinical data (laboratory exams, vitals, biometrics) into a powerful, yet unimodal, ECG encoder. We employ a self-supervised, joint-embedding pre-training stage to create an ECG representation that is enriched with contextual clinical information, while only requiring the ECG signal at inference time. Furthermore, as an indirect way to explain the model's output we train it to also predict associated laboratory abnormalities directly from the ECG embedding. Evaluated on the MIMIC-IV-ECG dataset, our model outperforms a standard signal-only baseline in multi-label diagnosis classification and successfully bridges a substantial portion of the performance gap to a fully multimodal model that requires all data at inference. Our work demonstrates a practical and effective method for creating more accurate and trustworthy ECG classification models. By converting abstract predictions into physiologically grounded \emph{explanations}, our approach offers a promising path toward the safer integration of AI into clinical workflows.
Authors: Sakib Mostafa, Lei Xing, Md. Tauhidul Islam
Abstract: Complex biological networks are fundamental to biomedical science, capturing interactions among molecules, cells, genes, and tissues. Deciphering these networks is critical for understanding health and disease, yet their scale and complexity represent a daunting challenge for current computational methods. Traditional biological network analysis methods, including deep learning approaches, while powerful, face inherent challenges such as limited scalability, oversmoothing long-range dependencies, difficulty in multimodal integration, expressivity bounds, and poor interpretability. We present Graph2Image, a framework that transforms large biological networks into sets of two-dimensional images by spatially arranging representative network nodes on a 2D grid. This transformation decouples the nodes as images, enabling the use of convolutional neural networks (CNNs) with global receptive fields and multi-scale pyramids, thus overcoming limitations of existing biological network analysis methods in scalability, memory efficiency, and long-range context capture. Graph2Image also facilitates seamless integration with other imaging and omics modalities and enhances interpretability through direct visualization of node-associated images. When applied to several large-scale biological network datasets, Graph2Image improved classification accuracy by up to 67.2% over existing methods and provided interpretable visualizations that revealed biologically coherent patterns. It also allows analysis of very large biological networks (nodes > 1 billion) on a personal computer. Graph2Image thus provides a scalable, interpretable, and multimodal-ready approach for biological network analysis, offering new opportunities for disease diagnosis and the study of complex biological systems.
Authors: Jiannan Yang, Veronika Thost, Tengfei Ma
Abstract: Self-supervised learning (SSL) plays a central role in molecular representation learning. Yet, many recent innovations in masking-based pretraining are introduced as heuristics and lack principled evaluation, obscuring which design choices are genuinely effective. This work cast the entire pretrain-finetune workflow into a unified probabilistic framework, enabling a transparent comparison and deeper understanding of masking strategies. Building on this formalism, we conduct a controlled study of three core design dimensions: masking distribution, prediction target, and encoder architecture, under rigorously controlled settings. We further employ information-theoretic measures to assess the informativeness of pretraining signals and connect them to empirically benchmarked downstream performance. Our findings reveal a surprising insight: sophisticated masking distributions offer no consistent benefit over uniform sampling for common node-level prediction tasks. Instead, the choice of prediction target and its synergy with the encoder architecture are far more critical. Specifically, shifting to semantically richer targets yields substantial downstream improvements, particularly when paired with expressive Graph Transformer encoders. These insights offer practical guidance for developing more effective SSL methods for molecular graphs.
Authors: Anton Morgunov, Victor S. Batista
Abstract: Progress in computer-aided synthesis planning (CASP) is obscured by the lack of standardized evaluation infrastructure and the reliance on metrics that prioritize topological completion over chemical validity. We introduce RetroCast, a unified evaluation suite that standardizes heterogeneous model outputs into a common schema to enable statistically rigorous, apples-to-apples comparison. The framework includes a reproducible benchmarking pipeline with stratified sampling and bootstrapped confidence intervals, accompanied by SynthArena, an interactive platform for qualitative route inspection. We utilize this infrastructure to evaluate leading search-based and sequence-based algorithms on a new suite of standardized benchmarks. Our analysis reveals a divergence between "solvability" (stock-termination rate) and route quality; high solvability scores often mask chemical invalidity or fail to correlate with the reproduction of experimental ground truths. Furthermore, we identify a "complexity cliff" in which search-based methods, despite high solvability rates, exhibit a sharp performance decay in reconstructing long-range synthetic plans compared to sequence-based approaches. We release the full framework, benchmark definitions, and a standardized database of model predictions to support transparent and reproducible development in the field.
Authors: Yuan-Ting Zhong, Ting Huang, Xiaolin Xiao, Yue-Jiao Gong
Abstract: Many optimization tasks involve streaming data with unknown concept drifts, posing a significant challenge as Streaming Data-Driven Optimization (SDDO). Existing methods, while leveraging surrogate model approximation and historical knowledge transfer, are often under restrictive assumptions such as fixed drift intervals and fully environmental observability, limiting their adaptability to diverse dynamic environments. We propose TRACE, a TRAnsferable C}oncept-drift Estimator that effectively detects distributional changes in streaming data with varying time scales. TRACE leverages a principled tokenization strategy to extract statistical features from data streams and models drift patterns using attention-based sequence learning, enabling accurate detection on unseen datasets and highlighting the transferability of learned drift patterns. Further, we showcase TRACE's plug-and-play nature by integrating it into a streaming optimizer, facilitating adaptive optimization under unknown drifts. Comprehensive experimental results on diverse benchmarks demonstrate the superior generalization, robustness, and effectiveness of our approach in SDDO scenarios.
Authors: Zhixiang Wang
Abstract: Background: The deployment of personalized Large Language Models (LLMs) is currently constrained by the stability-plasticity dilemma. Prevailing alignment methods, such as Supervised Fine-Tuning (SFT), rely on stochastic weight updates that often incur an "alignment tax" -- degrading general reasoning capabilities. Methods: We propose the Soul Engine, a framework based on the Linear Representation Hypothesis, which posits that personality traits exist as orthogonal linear subspaces. We introduce SoulBench, a dataset constructed via dynamic contextual sampling. Using a dual-head architecture on a frozen Qwen-2.5 base, we extract disentangled personality vectors without modifying the backbone weights. Results: Our experiments demonstrate three breakthroughs. First, High-Precision Profiling: The model achieves a Mean Squared Error (MSE) of 0.011 against psychological ground truth. Second, Geometric Orthogonality: T-SNE visualization confirms that personality manifolds are distinct and continuous, allowing for "Zero-Shot Personality Injection" that maintains original model intelligence. Third, Deterministic Steering: We achieve robust control over behavior via vector arithmetic, validated through extensive ablation studies. Conclusion: This work challenges the necessity of fine-tuning for personalization. By transitioning from probabilistic prompting to deterministic latent intervention, we provide a mathematically rigorous foundation for safe, controllable AI personalization.
Authors: Hong Wang, Yinglong Zhang, Hanhan Guo, Xuewen Xia, Xing Xu
Abstract: Pretrained language models offer strong text understanding capabilities but remain difficult to deploy in real-world text-attributed networks due to their heavy dependence on labeled data. Meanwhile, community detection methods typically ignore textual semantics, limiting their usefulness in downstream applications such as content organization, recommendation, and risk monitoring. To overcome these limitations, we present Dual Refinement Cycle Learning (DRCL), a fully unsupervised framework designed for practical scenarios where no labels or category definitions are available. DRCL integrates structural and semantic information through a warm-start initialization and a bidirectional refinement cycle between a GCN-based Community Detection Module (GCN-CDM) and a Text Semantic Modeling Module (TSMM). The two modules iteratively exchange pseudo-labels, allowing semantic cues to enhance structural clustering and structural patterns to guide text representation learning without manual supervision. Across several text-attributed graph datasets, DRCL consistently improves the structural and semantic quality of discovered communities. Moreover, a Mamba-based classifier trained solely from DRCL's community signals achieves accuracy comparable to supervised models, demonstrating its potential for deployment in large-scale systems where labeled data are scarce or costly.
Authors: Ziqing Wen, Jiahuan Wang, Ping Luo, Dongsheng Li, Tao Sun
Abstract: Large language models (LLMs) have demonstrated remarkable performance due to their large parameter counts and extensive training data. However, their scale leads to significant memory bottlenecks during training, especially when using memory-intensive optimizers like Adam. Existing memory-efficient approaches often rely on techniques such as singular value decomposition (SVD), projections, or weight freezing, which can introduce substantial computational overhead, require additional memory for projections, or degrade model performance. In this paper, we propose Folded Optimizer with Approximate Moment (FOAM), a method that compresses optimizer states by computing block-wise gradient means and incorporates a residual correction to recover lost information. Theoretically, FOAM achieves convergence rates equivalent to vanilla Adam under standard non-convex optimization settings. Empirically, FOAM reduces total training memory by approximately 50\%, eliminates up to 90\% of optimizer state memory overhead, and accelerates convergence. Furthermore, FOAM is compatible with other memory-efficient optimizers, delivering performance and throughput that match or surpass both full-rank and existing memory-efficient baselines.
Authors: Kepeng Lin, Qizhe Zhang, Rui Wang, Xuehai Hu, Wei Xu
Abstract: Understanding the underlying linguistic rules of plant genomes remains a fundamental challenge in computational biology. Recent advances including AgroNT and PDLLMs have made notable progress although, they suffer from excessive parameter size and limited ability to model the bidirectional nature of DNA strands respectively. To address these limitations, we propose PlantBiMoE, a lightweight and expressive plant genome language model that integrates bidirectional Mamba and a Sparse Mixture-of-Experts (SparseMoE) framework. The bidirectional Mamba enables the model to effectively capture structural dependencies across both the forward and reverse DNA strands, while SparseMoE significantly reduces the number of active parameters, improving computational efficiency without sacrificing modeling capacity. We evaluated and tested our model on the Modified Plants Genome Benchmark (MPGB), an enhanced genomic benchmark, which consolidates 31 datasets across 11 representative tasks, with input sequence lengths ranging from 50 to 6,000 bp. Experimental results demonstrate that PlantBiMoE achieves the best performance on 20 out of 31 datasets and the average best when comparing with existing models. In summary, all above results demonstrate that our model can effectively represent plant genomic sequences, serving as a robust computational tool for diverse genomic tasks, while making substantive contributions to plant genomics, gene editing, and synthetic biology. The code is available at: https://github.com/HUST-Keep-Lin/PlantBiMoE
Authors: Tanay Arora, Christof Teuscher
Abstract: The Lottery Ticket Hypothesis asserts the existence of highly sparse, trainable subnetworks ('winning tickets') within dense, randomly initialized neural networks. However, state-of-the-art methods of drawing these tickets, like Lottery Ticket Rewinding (LTR), are computationally prohibitive, while more efficient saliency-based Pruning-at-Initialization (PaI) techniques suffer from a significant accuracy-sparsity trade-off and fail basic sanity checks. In this work, we argue that PaI's reliance on first-order saliency metrics, which ignore inter-weight dependencies, contributes substantially to this performance gap, especially in the sparse regime. To address this, we introduce Concrete Ticket Search (CTS), an algorithm that frames subnetwork discovery as a holistic combinatorial optimization problem. By leveraging a Concrete relaxation of the discrete search space and a novel gradient balancing scheme (GRADBALANCE) to control sparsity, CTS efficiently identifies high-performing subnetworks near initialization without requiring sensitive hyperparameter tuning. Motivated by recent works on lottery ticket training dynamics, we further propose a knowledge distillation-inspired family of pruning objectives, finding that minimizing the reverse Kullback-Leibler divergence between sparse and dense network outputs (CTS-KL) is particularly effective. Experiments on varying image classification tasks show that CTS produces subnetworks that robustly pass sanity checks and achieve accuracy comparable to or exceeding LTR, while requiring only a small fraction of the computation. For example, on ResNet-20 on CIFAR10, it reaches 99.3% sparsity with 74.0% accuracy in 7.9 minutes, while LTR attains the same sparsity with 68.3% accuracy in 95.2 minutes. CTS's subnetworks outperform saliency-based methods across all sparsities, but its advantage over LTR is most pronounced in the highly sparse regime.
Authors: Jonghyun Park, Jong Chul Ye
Abstract: Deep generative models have become powerful priors for solving inverse problems, and various training-free methods have been developed. However, when applied to latent flow models, existing methods often fail to converge to the posterior mode or suffer from manifold deviation within latent spaces. To mitigate this, here we introduce a novel training-free framework, FlowLPS, that solves inverse problems with pretrained flow models via a Langevin Proximal Sampling (LPS) strategy. Our method integrates Langevin dynamics for manifold-consistent exploration with proximal optimization for precise mode seeking, achieving a superior balance between reconstruction fidelity and perceptual quality across multiple inverse tasks on FFHQ and DIV2K, outperforming state of the art inverse solvers.
Authors: Jucheng Shen, Gaurav Sarkar, Yeonju Ro, Sharath Nittur Sridhar, Zhangyang Wang, Aditya Akella, Souvik Kundu
Abstract: We present CadLLM, a training-free method to accelerate the inference throughput of diffusion-based LLMs (dLLMs). We first investigate the dynamic nature of token unmasking confidence across blocks and steps. Based on this observation, we present a lightweight adaptive approach that controls the generation block size, step size, and threshold based on the average confidence of unmasked tokens. We further reduce softmax overhead by dynamically leveraging a subset of the vocabulary to regulate sampling breadth. CadLLM is a plug-and-play, model-agnostic method compatible with KV-cache-based dLLMs. Extensive experiments on four popular tasks demonstrate that CadLLM yields up to 2.28x throughput improvement over the state-of-the-art baseline with competitive accuracy.
Authors: Yibo Wang, Qing-Guo Chen, Zhao Xu, Weihua Luo, Kaifu Zhang, Lijun Zhang
Abstract: Self-play fine-tuning has demonstrated promising abilities in adapting large language models (LLMs) to downstream tasks with limited real-world data. The basic principle is to iteratively refine the model with real samples and synthetic ones generated from itself. However, the existing methods primarily focus on the relative gaps between the rewards for two types of data, neglecting their absolute values. Through theoretical analysis, we identify that the gap-based methods suffer from unstable evolution, due to the potentially degenerated objectives. To address this limitation, we introduce a novel self-play fine-tuning method, namely Self-PlAy via Noise Contrastive Estimation (SPACE), which leverages noise contrastive estimation to capture the real-world data distribution. Specifically, SPACE treats synthetic samples as auxiliary components, and discriminates them from the real ones in a binary classification manner. As a result, SPACE independently optimizes the absolute reward values for each type of data, ensuring a consistently meaningful objective and thereby avoiding the instability issue. Theoretically, we show that the optimal solution of the objective in SPACE aligns with the underlying distribution of real-world data, and SPACE guarantees a provably stable convergence to the optimal distribution. Empirically, we show that SPACE significantly improves the performance of LLMs over various tasks, and outperforms supervised fine-tuning that employs much more real-world samples. Compared to gap-based self-play fine-tuning methods, SPACE exhibits remarkable superiority and stable evolution.
Authors: Da Zhang, Bingyu Li, Zhuyuan Zhao, Junyu Gao, Feiping Nie, Xuelong Li
Abstract: As multimodal data proliferates across diverse real-world applications, leveraging heterogeneous information such as texts and timestamps for accurate time series forecasting (TSF) has become a critical challenge. While diffusion models demonstrate exceptional performance in generation tasks, their application to TSF remains largely confined to modeling single-modality numerical sequences, overlooking the abundant cross-modal signals inherent in complex heterogeneous data. To address this gap, we propose UniDiff, a unified diffusion framework for multimodal time series forecasting. To process the numerical sequence, our framework first tokenizes the time series into patches, preserving local temporal dynamics by mapping each patch to an embedding space via a lightweight MLP. At its core lies a unified and parallel fusion module, where a single cross-attention mechanism adaptively weighs and integrates structural information from timestamps and semantic context from texts in one step, enabling a flexible and efficient interplay between modalities. Furthermore, we introduce a novel classifier-free guidance mechanism designed for multi-source conditioning, allowing for decoupled control over the guidance strength of textual and temporal information during inference, which significantly enhances model robustness. Extensive experiments on real-world benchmark datasets across eight domains demonstrate that the proposed UniDiff model achieves state-of-the-art performance.
Authors: Zhen Huang, Jiaxin Deng, Jiayu Xu, Junbiao Pang, Haitao Yu
Abstract: In bus arrival time prediction, the process of organizing road infrastructure network data into homogeneous entities is known as segmentation. Segmenting a road network is widely recognized as the first and most critical step in developing an arrival time prediction system, particularly for auto-regressive-based approaches. Traditional methods typically employ a uniform segmentation strategy, which fails to account for varying physical constraints along roads, such as road conditions, intersections, and points of interest, thereby limiting prediction efficiency. In this paper, we propose a Reinforcement Learning (RL)-based approach to efficiently and adaptively learn non-uniform road segments for arrival time prediction. Our method decouples the prediction process into two stages: 1) Non-uniform road segments are extracted based on their impact scores using the proposed RL framework; and 2) A linear prediction model is applied to the selected segments to make predictions. This method ensures optimal segment selection while maintaining computational efficiency, offering a significant improvement over traditional uniform approaches. Furthermore, our experimental results suggest that the linear approach can even achieve better performance than more complex methods. Extensive experiments demonstrate the superiority of the proposed method, which not only enhances efficiency but also improves learning performance on large-scale benchmarks. The dataset and the code are publicly accessible at: https://github.com/pangjunbiao/Less-is-More.
Authors: Fei Luo, Ziwei Zhao, Mingxuan Wang, Duoyang Li, Zhe Qian, Jiayi Tuo, Chenyue Zhou, Yanbiao Ma
Abstract: Federated Prompt Learning (FPL) offers a parameter-efficient solution for collaboratively training large models, but its performance is severely hindered by data heterogeneity, which causes locally trained prompts to become biased. Existing methods, focusing on aggregation or regularization, fail to address this root cause of local training bias. To this end, we propose Geometry-Guided Text Prompt Calibration (GGTPC), a novel framework that directly corrects this bias by providing clients with a global geometric prior. This prior, representing the shape of the global data distribution derived from the covariance matrix, is reconstructed on the server in a privacy-preserving manner. Clients then use a novel Geometry-Prior Calibration Layer (GPCL) to align their local feature distributions with this global prior during training. Extensive experiments show GGTPC's effectiveness. On the label-skewed CIFAR-100 dataset ($\beta$=0.1), it outperforms the state-of-the-art by 2.15\%. Under extreme skew ($\beta$=0.01), it improves upon the baseline by 9.17\%. Furthermore, as a plug-and-play module on the domain-skewed Office-Home dataset, it boosts FedAvg's performance by 4.60\%. These results demonstrate that GGTPC effectively mitigates data heterogeneity by correcting the fundamental local training bias, serving as a versatile module to enhance various FL algorithms.
Authors: Qiwei Tian, Chenhao Lin, Zhengyu Zhao, Chao Shen
Abstract: To address the trade-off between robustness and performance for robust VLM, we observe that function words could incur vulnerability of VLMs against cross-modal adversarial attacks, and propose Function-word De-Attention (FDA) accordingly to mitigate the impact of function words. Similar to differential amplifiers, our FDA calculates the original and the function-word cross-attention within attention heads, and differentially subtracts the latter from the former for more aligned and robust VLMs. Comprehensive experiments include 2 SOTA baselines under 6 different attacks on 2 downstream tasks, 3 datasets, and 3 models. Overall, our FDA yields an average 18/13/53% ASR drop with only 0.2/0.3/0.6% performance drops on the 3 tested models on retrieval, and a 90% ASR drop with a 0.3% performance gain on visual grounding. We demonstrate the scalability, generalization, and zero-shot performance of FDA experimentally, as well as in-depth ablation studies and analysis. Code will be made publicly at https://github.com/michaeltian108/FDA.
Authors: Elizaveta Kovtun, Maksim Makarenko, Natalia Semenova, Alexey Zaytsev, Semen Budennyy
Abstract: A graph with semantically attributed nodes are a common data structure in a wide range of domains. It could be interlinked web data or citation networks of scientific publications. The essential problem for such a data type is to determine nodes that carry greater importance than all the others, a task that markedly enhances system monitoring and management. Traditional methods to identify important nodes in networks introduce centrality measures, such as node degree or more complex PageRank. However, they consider only the network structure, neglecting the rich node attributes. Recent methods adopt neural networks capable of handling node features, but they require supervision. This work addresses the identified gap--the absence of approaches that are both unsupervised and attribute-aware--by introducing a Pipeline for Important Node Exploration (PINE). At the core of the proposed framework is an attention-based graph model that incorporates node semantic features in the learning process of identifying the structural graph properties. The PINE's node importance scores leverage the obtained attention distribution. We demonstrate the superior performance of the proposed PINE method on various homogeneous and heterogeneous attributed networks. As an industry-implemented system, PINE tackles the real-world challenge of unsupervised identification of key entities within large-scale enterprise graphs.
Authors: Jingran Yang, Min Zhang, Lingfeng Zhang, Zhaohui Wang, Yonggang Zhang
Abstract: Because machine learning has significantly improved efficiency and convenience in the society, it's increasingly used to assist or replace human decision-making. However, the data-based pattern makes related algorithms learn and even exacerbate potential bias in samples, resulting in discriminatory decisions against certain unprivileged groups, depriving them of the rights to equal treatment, thus damaging the social well-being and hindering the development of related applications. Therefore, we propose a pre-processing method IFFair based on the influence function. Compared with other fairness optimization approaches, IFFair only uses the influence disparity of training samples on different groups as a guidance to dynamically adjust the sample weights during training without modifying the network structure, data features and decision boundaries. To evaluate the validity of IFFair, we conduct experiments on multiple real-world datasets and metrics. The experimental results show that our approach mitigates bias of multiple accepted metrics in the classification setting, including demographic parity, equalized odds, equality of opportunity and error rate parity without conflicts. It also demonstrates that IFFair achieves better trade-off between multiple utility and fairness metrics compared with previous pre-processing methods.
Authors: Sijia Li, Yuchen Huang, Zifan Liu, Zijian Li, Jingjing fu, Lei Song, Jiang Bian, Jun Zhang, Rui Wang
Abstract: Despite impressive advances in agent systems, multi-turn tool-use scenarios remain challenging. It is mainly because intent is clarified progressively and the environment evolves with each tool call. While reusing past experience is natural, current LLM agents either treat entire trajectories or pre-defined subtasks as indivisible units, or solely exploit tool-to-tool dependencies, hindering adaptation as states and information evolve across turns. In this paper, we propose a State Integrated Tool Graph (SIT-Graph), which enhances multi-turn tool use by exploiting partially overlapping experience. Inspired by human decision-making that integrates episodic and procedural memory, SIT-Graph captures both compact state representations (episodic-like fragments) and tool-to-tool dependencies (procedural-like routines) from historical trajectories. Specifically, we first build a tool graph from accumulated tool-use sequences, and then augment each edge with a compact state summary of the dialog and tool history that may shape the next action. At inference time, SIT-Graph enables a human-like balance between episodic recall and procedural execution: when the next decision requires recalling prior context, the agent retrieves the state summaries stored on relevant edges and uses them to guide its next action; when the step is routine, it follows high-confidence tool dependencies without explicit recall. Experiments across multiple stateful multi-turn tool-use benchmarks show that SIT-Graph consistently outperforms strong memory- and graph-based baselines, delivering more robust tool selection and more effective experience transfer.
Authors: Andrei V. Konstantinov, Valerii A. Zuev, Lev V. Utkin
Abstract: Deep learning models for tabular data typically do not allow for imposing a graph of external dependencies between samples, which can be useful for accounting for relatedness in tasks such as treatment effect estimation. Graph neural networks only consider adjacent nodes, making them difficult to apply to sparse graphs. This paper proposes several solutions based on a modified attention mechanism, which accounts for possible relationships between data points by adding a term to the attention matrix. Our models are compared with each other and the gradient boosting decision trees in a regression task on synthetic and real-world datasets, as well as in a treatment effect estimation task on the IHDP dataset.
Authors: Bosun Kang, Hyejun Park, Chenglin Fan
Abstract: We revisit the classic ski rental problem through the lens of Bayesian decision-making and machine-learned predictions. While traditional algorithms minimize worst-case cost without assumptions, and recent learning-augmented approaches leverage noisy forecasts with robustness guarantees, our work unifies these perspectives. We propose a discrete Bayesian framework that maintains exact posterior distributions over the time horizon, enabling principled uncertainty quantification and seamless incorporation of expert priors. Our algorithm achieves prior-dependent competitive guarantees and gracefully interpolates between worst-case and fully-informed settings. Our extensive experimental evaluation demonstrates superior empirical performance across diverse scenarios, achieving near-optimal results under accurate priors while maintaining robust worst-case guarantees. This framework naturally extends to incorporate multiple predictions, non-uniform priors, and contextual information, highlighting the practical advantages of Bayesian reasoning in online decision problems with imperfect predictions.
Authors: Zhengquan Luo, Guy Tadmor, Or Amar, David Zeevi, Zhiqiang Xu
Abstract: Knowledge graph embedding (KGE) relies on the geometry of the embedding space to encode semantic and structural relations. Existing methods place all entities on one homogeneous manifold, Euclidean, spherical, hyperbolic, or their product/multi-curvature variants, to model linear, symmetric, or hierarchical patterns. Yet a predefined, homogeneous manifold cannot accommodate the sharply varying curvature that real-world graphs exhibit across local regions. Since this geometry is imposed a priori, any mismatch with the knowledge graph's local curvatures will distort distances between entities and hurt the expressiveness of the resulting KGE. To rectify this, we propose RicciKGE to have the KGE loss gradient coupled with local curvatures in an extended Ricci flow such that entity embeddings co-evolve dynamically with the underlying manifold geometry towards mutual adaptation. Theoretically, when the coupling coefficient is bounded and properly selected, we rigorously prove that i) all the edge-wise curvatures decay exponentially, meaning that the manifold is driven toward the Euclidean flatness; and ii) the KGE distances strictly converge to a global optimum, which indicates that geometric flattening and embedding optimization are promoting each other. Experimental improvements on link prediction and node classification benchmarks demonstrate RicciKGE's effectiveness in adapting to heterogeneous knowledge graph structures.
Authors: Yezi Liu, Hanning Chen, Wenjun Huang, Yang Ni, Mohsen Imani
Abstract: Unlearning in large foundation models (e.g., LLMs) is essential for enabling dynamic knowledge updates, enforcing data deletion rights, and correcting model behavior. However, existing unlearning methods often require full-model fine-tuning or access to the original training data, which limits their scalability and practicality. In this work, we introduce Recover-to-Forget (R2F), a novel framework for efficient unlearning in LLMs based on reconstructing full-model gradient directions from low-rank LoRA adapter updates. Rather than performing backpropagation through the full model, we compute gradients with respect to LoRA parameters using multiple paraphrased prompts and train a gradient decoder to approximate the corresponding full-model gradients. To ensure applicability to larger or black-box models, the decoder is trained on a proxy model and transferred to target models. We provide a theoretical analysis of cross-model generalization and demonstrate that our method achieves effective unlearning while preserving general model performance. Experimental results demonstrate that R2F offers a scalable and lightweight alternative for unlearning in pretrained LLMs without requiring full retraining or access to internal parameters.
Authors: Yezi Liu, Hanning Chen, Wenjun Huang, Yang Ni, Mohsen Imani
Abstract: Large language models (LLMs) possess vast knowledge acquired from extensive training corpora, but they often cannot remove specific pieces of information when needed, which makes it hard to handle privacy, bias mitigation, and knowledge correction. Traditional model unlearning approaches require computationally expensive fine-tuning or direct weight editing, making them impractical for real-world deployment. In this work, we introduce LoRA-based Unlearning with Negative Examples (LUNE), a lightweight framework that performs negative-only unlearning by updating only low-rank adapters while freezing the backbone, thereby localizing edits and avoiding disruptive global changes. Leveraging Low-Rank Adaptation (LoRA), LUNE targets intermediate representations to suppress (or replace) requested knowledge with an order-of-magnitude lower compute and memory than full fine-tuning or direct weight editing. Extensive experiments on multiple factual unlearning tasks show that LUNE: (I) achieves effectiveness comparable to full fine-tuning and memory-editing methods, and (II) reduces computational cost by about an order of magnitude.
Authors: Gilhyun Nam, Taewon Kim, Joonhyun Jeong, Eunho Yang
Abstract: Test-time adaptation (TTA) enables efficient adaptation of deployed models, yet it often leads to poorly calibrated predictive uncertainty - a critical issue in high-stakes domains such as autonomous driving, finance, and healthcare. Existing calibration methods typically assume fixed models or static distributions, resulting in degraded performance under real-world, dynamic test conditions. To address these challenges, we introduce Style Invariance as a Correctness Likelihood (SICL), a framework that leverages style-invariance for robust uncertainty estimation. SICL estimates instance-wise correctness likelihood by measuring prediction consistency across style-altered variants, requiring only the model's forward pass. This makes it a plug-and-play, backpropagation-free calibration module compatible with any TTA method. Comprehensive evaluations across four baselines, five TTA methods, and two realistic scenarios with three model architecture demonstrate that SICL reduces calibration error by an average of 13 percentage points compared to conventional calibration approaches.
Authors: Yann Bourdin (ASTRAL), Pierrick Legrand (ASTRAL, ENSC, IMS), Fanny Roche
Abstract: This paper investigates the optimization of Truncated Backpropagation Through Time (TBPTT) for training neural networks in digital audio effect modeling, with a focus on dynamic range compression. The study evaluates key TBPTT hyperparameters -- sequence number, batch size, and sequence length -- and their influence on model performance. Using a convolutional-recurrent architecture, we conduct extensive experiments across datasets with and without conditionning by user controls. Results demonstrate that carefully tuning these parameters enhances model accuracy and training stability, while also reducing computational demands. Objective evaluations confirm improved performance with optimized settings, while subjective listening tests indicate that the revised TBPTT configuration maintains high perceptual quality.
Authors: Giulia Lanzillotta, Damiano Meier, Thomas Hofmann
Abstract: A persistent paradox in continual learning (CL) is that neural networks often retain linearly separable representations of past tasks even when their output predictions fail. We formalize this distinction as the gap between deep feature-space and shallow classifier-level forgetting. We reveal a critical asymmetry in Experience Replay: while minimal buffers successfully anchor feature geometry and prevent deep forgetting, mitigating shallow forgetting typically requires substantially larger buffer capacities. To explain this, we extend the Neural Collapse framework to the sequential setting. We characterize deep forgetting as a geometric drift toward out-of-distribution subspaces and prove that any non-zero replay fraction asymptotically guarantees the retention of linear separability. Conversely, we identify that the "strong collapse" induced by small buffers leads to rank-deficient covariances and inflated class means, effectively blinding the classifier to true population boundaries. By unifying CL with out-of-distribution detection, our work challenges the prevailing reliance on large buffers, suggesting that explicitly correcting these statistical artifacts could unlock robust performance with minimal replay.
Authors: Giray \"On\"ur, Azita Dabiri, Bart De Schutter
Abstract: Effective traffic control is essential for mitigating congestion in transportation networks. Conventional traffic management strategies, including route guidance, ramp metering, and traffic signal control, often rely on state feedback controllers, used for their simplicity and reactivity; however, they lack the adaptability required to cope with complex and time-varying traffic dynamics. This paper proposes a multi-agent reinforcement learning framework in which each agent adaptively tunes the parameters of a state feedback traffic controller, combining the reactivity of state feedback controllers with the adaptability of reinforcement learning. By tuning parameters at a lower frequency rather than directly determining control actions at a high frequency, the reinforcement learning agents achieve improved training efficiency while maintaining adaptability to varying traffic conditions. The multi-agent structure further enhances system robustness, as local controllers can operate independently in the event of partial failures. The proposed framework is evaluated on a simulated multi-class transportation network under varying traffic conditions. Results show that the proposed multi-agent framework outperforms the no control and fixed-parameter state feedback control cases, while performing on par with the single-agent RL-based adaptive state feedback control, with a much better resilience to partial failures.
Authors: Haidong Kang, Jun Du, Lihong Lin
Abstract: Mixed-Precision Quantization (MPQ) liberates the Deep Neural Networks (DNNs) from the Out-Of-Memory (OOM) bottleneck, which garnered increasing research attention. However, conventional methods either searched from costly differentiable optimization, which is neither efficient nor flexible, or learned a quantized DNN from the proxy (i.e., HAWQ) manually designed by human experts, which is labor-intensive and requires huge expert knowledge. Can we design a proxy without involving any human experts and training? In this paper, we provide an affirmative answer by proposing a novel Large Language Models (LLMs)-driven Training-free Automatic Proxy (dubbed TAP) discovery framework, which reforms the design paradigm of MPQ by utilizing LLMs to find superior TAP tailored for MPQ, automatically. In addition, to bridge the gap between black-box LLMs and the tough MPQ task, we ingeniously propose simple Direct Policy Optimization (DPO) based reinforcement learning to enhance LLMs' reasoning by optimizing prompts, which can construct a positive feedback loop between the LLM and the MPQ task, enabling LLMs to generate better TAP in the next evolution. Extensive experiments on mainstream benchmarks demonstrate that TAP achieves state-of-the-art performance. Finally, we truly believe that our TAP will significantly contribute to the MPQ community by providing a new perspective on LLM-driven design algorithms.
Authors: Yangle Li, Danli Luo, Haifeng Hu
Abstract: Existing methods in domain generalization for Multimodal Sentiment Analysis (MSA) often overlook inter-modal synergies during invariant features extraction, which prevents the accurate capture of the rich semantic information within multimodal data. Additionally, while knowledge injection techniques have been explored in MSA, they often suffer from fragmented cross-modal knowledge, overlooking specific representations that exist beyond the confines of unimodal. To address these limitations, we propose a novel MSA framework designed for domain generalization. Firstly, the framework incorporates a Mixture of Invariant Experts model to extract domain-invariant features, thereby enhancing the model's capacity to learn synergistic relationships between modalities. Secondly, we design a Cross-Modal Adapter to augment the semantic richness of multimodal representations through cross-modal knowledge injection. Extensive domain experiments conducted on three datasets demonstrate that the proposed MIDG achieves superior performance.
Authors: Yezi Liu, William Youngwoo Chung, Yang Ni, Hanning Chen, Mohsen Imani
Abstract: Graph hyperdimensional computing (HDC) has emerged as a promising paradigm for cognitive tasks, emulating brain-like computation with high-dimensional vectors known as hypervectors. While HDC offers robustness and efficiency on graph-structured data, its fairness implications remain largely unexplored. In this paper, we study fairness in graph HDC, where biases in data representation and decision rules can lead to unequal treatment of different groups. We show how hypervector encoding and similarity-based classification can propagate or even amplify such biases, and we propose a fairness-aware training framework, FairGHDC, to mitigate them. FairGHDC introduces a bias correction term, derived from a gap-based demographic-parity regularizer, and converts it into a scalar fairness factor that scales the update of the class hypervector for the ground-truth label. This enables debiasing directly in the hypervector space without modifying the graph encoder or requiring backpropagation. Experimental results on six benchmark datasets demonstrate that FairGHDC substantially reduces demographic-parity and equal-opportunity gaps while maintaining accuracy comparable to standard GNNs and fairness-aware GNNs. At the same time, FairGHDC preserves the computational advantages of HDC, achieving up to about one order of magnitude ($\approx 10\times$) speedup in training time on GPU compared to GNN and fairness-aware GNN baselines.
Authors: Chenwei Shi, Xueyu Luan
Abstract: DreamerV3 is a state-of-the-art online model-based reinforcement learning (MBRL) algorithm known for remarkable sample efficiency. Concurrently, Kolmogorov-Arnold Networks (KANs) have emerged as a promising alternative to Multi-Layer Perceptrons (MLPs), offering superior parameter efficiency and interpretability. To mitigate KANs' computational overhead, variants like FastKAN leverage Radial Basis Functions (RBFs) to accelerate inference. In this work, we investigate integrating KAN architectures into the DreamerV3 framework. We introduce KAN-Dreamer, replacing specific MLP and convolutional components of DreamerV3 with KAN and FastKAN layers. To ensure efficiency within the JAX-based World Model, we implement a tailored, fully vectorized version with simplified grid management. We structure our investigation into three subsystems: Visual Perception, Latent Prediction, and Behavior Learning. Empirical evaluations on the DeepMind Control Suite (walker_walk) analyze sample efficiency, training time, and asymptotic performance. Experimental results demonstrate that utilizing our adapted FastKAN as a drop-in replacement for the Reward and Continue predictors yields performance on par with the original MLP-based architecture, maintaining parity in both sample efficiency and training speed. This report serves as a preliminary study for future developments in KAN-based world models.
Authors: Imran Ahsan (Department of Smart Cities, Chung-Ang University), Hyunwook Yu (Department of Computer Science and Engineering, Chung-Ang University), Jinsung Kim (Department of Computer Science and Engineering, Chung-Ang University), Mucheol Kim (Department of Computer Science and Engineering, Chung-Ang University)
Abstract: Graph neural networks (GNNs) are increasingly used to model complex patterns in graph-structured data. However, enabling them to "forget" designated information remains challenging, especially under privacy regulations such as the GDPR. Existing unlearning methods largely optimize for efficiency and scalability, yet they offer little transparency, and the black-box nature of GNNs makes it difficult to verify whether forgetting has truly occurred. We propose an explainability-driven verifier for GNN unlearning that snapshots the model before and after deletion, using attribution shifts and localized structural changes (for example, graph edit distance) as transparent evidence. The verifier uses five explainability metrics: residual attribution, heatmap shift, explainability score deviation, graph edit distance, and a diagnostic graph rule shift. We evaluate two backbones (GCN, GAT) and four unlearning strategies (Retrain, GraphEditor, GNNDelete, IDEA) across five benchmarks (Cora, Citeseer, Pubmed, Coauthor-CS, Coauthor-Physics). Results show that Retrain and GNNDelete achieve near-complete forgetting, GraphEditor provides partial erasure, and IDEA leaves residual signals. These explanation deltas provide the primary, human-readable evidence of forgetting; we also report membership-inference ROC-AUC as a complementary, graph-wide privacy signal.
Authors: Rongmei Liang, Zizheng Liu, Xiaofei Wu, Jingwen Tu
Abstract: In the era of rapid development of artificial intelligence, its applications span across diverse fields, relying heavily on effective data processing and model optimization. Combined Regularized Support Vector Machines (CR-SVMs) can effectively handle the structural information among data features, but there is a lack of efficient algorithms in distributed-stored big data. To address this issue, we propose a unified optimization framework based on consensus structure. This framework is not only applicable to various loss functions and combined regularization terms but can also be effectively extended to non-convex regularization terms, showing strong scalability. Based on this framework, we develop a distributed parallel alternating direction method of multipliers (ADMM) algorithm to efficiently compute CR-SVMs when data is stored in a distributed manner. To ensure the convergence of the algorithm, we also introduce the Gaussian back-substitution method. Meanwhile, for the integrity of the paper, we introduce a new model, the sparse group lasso support vector machine (SGL-SVM), and apply it to music information retrieval. Theoretical analysis confirms that the computational complexity of the proposed algorithm is not affected by different regularization terms and loss functions, highlighting the universality of the parallel algorithm. Experiments on synthetic and free music archiv datasets demonstrate the reliability, stability, and efficiency of the algorithm.
Authors: Niklas Dobberstein, Jan Hamaekers
Abstract: We present Materium: an autoregressive transformer for generating crystal structures that converts 3D material representations into token sequences. These sequences include elements with oxidation states, fractional coordinates and lattice parameters. Unlike diffusion approaches, which refine atomic positions iteratively through many denoising steps, Materium places atoms at precise fractional coordinates, enabling fast, scalable generation. With this design, the model can be trained in a few hours on a single GPU and generate samples much faster on GPUs and CPUs than diffusion-based approaches. The model was trained and evaluated using multiple properties as conditions, including fundamental properties, such as density and space group, as well as more practical targets, such as band gap and magnetic density. In both single and combined conditions, the model performs consistently well, producing candidates that align with the requested inputs.
Authors: Zhiyu Liu, Zhi Han, Yandong Tang, Jun Fan, Yao Wang
Abstract: The problem of low-tubal-rank tensor estimation is a fundamental task with wide applications across high-dimensional signal processing, machine learning, and image science. Traditional approaches tackle such a problem by performing tensor singular value decomposition, which is computationally expensive and becomes infeasible for large-scale tensors. Recent approaches address this issue by factorizing the tensor into two smaller factor tensors and solving the resulting problem using gradient descent. However, this kind of approach requires an accurate estimate of the tensor rank, and when the rank is overestimated, the convergence of gradient descent and its variants slows down significantly or even diverges. To address this problem, we propose an Alternating Preconditioned Gradient Descent (APGD) algorithm, which accelerates convergence in the over-parameterized setting by adding a preconditioning term to the original gradient and updating these two factors alternately. Based on certain geometric assumptions on the objective function, we establish linear convergence guarantees for more general low-tubal-rank tensor estimation problems. Then we further analyze the specific cases of low-tubal-rank tensor factorization and low-tubal-rank tensor recovery. Our theoretical results show that APGD achieves linear convergence even under over-parameterization, and the convergence rate is independent of the tensor condition number. Extensive simulations on synthetic data are carried out to validate our theoretical assertions.
Authors: Nikita Gabdullin
Abstract: The overall neural network (NN) performance is closely related to the properties of its embedding distribution in latent space (LS). It has recently been shown that predefined vector systems, specifically An root system vectors, can be used as targets for latent space configurations (LSC) to ensure the desired LS structure. One of the main LSC advantage is the possibility of training classifier NNs without classification layers, which facilitates training NNs on datasets with extremely large numbers of classes. This paper provides a more general overview of possible vector systems for NN training along with their properties and methods for vector system construction. These systems are used to configure LS of encoders and visual transformers to significantly speed up ImageNet-1K and 50k-600k classes LSC training. It is also shown that using the minimum number of LS dimensions for a specific number of classes results in faster convergence. The latter has potential advantages for reducing the size of vector databases used to store NN embeddings.
Authors: Alexander Gammerman
Abstract: This Inaugural Lecture was given at Royal Holloway University of London in 1996. It covers an introduction to machine learning and describes various theoretical advances and practical projects in the field. The Lecture here is presented in its original format, but a few remarks have been added in 2025 to reflect recent developments, and the list of references has been updated to enhance the convenience and accuracy for readers. When did machine learning start? Maybe a good starting point is 1949, when Claude Shannon proposed a learning algorithm for chess-playing programs. Or maybe we should go back to the 1930s when Ronald Fisher developed discriminant analysis - a type of learning where the problem is to construct a decision rule that separates two types of vectors. Or could it be the 18th century when David Hume discussed the idea of induction? Or the 14th century, when William of Ockham formulated the principle of "simplicity" known as "Ockham's razor" (Ockham, by the way, is a small village not far from Royal Holloway). Or it may be that, like almost everything else in Western civilisation and culture, the origin of these ideas lies in the Mediterranean. After all, it was Aristotle who said that "we learn some things only by doing things". The field of machine learning has been greatly influenced by other disciplines and the subject is in itself not a very homogeneous discipline, but includes separate, overlapping subfields. There are many parallel lines of research in ML: inductive learning, neural networks, clustering, and theories of learning. They are all part of the more general field of machine learning.
Authors: Nishanth Venkatesh, Andreas A. Malikopoulos
Abstract: We investigate model-based reinforcement learning in contextual Markov decision processes (C-MDPs) in which the context is unobserved and induces confounding in the offline dataset. In such settings, conventional model-learning methods are fundamentally inconsistent, as the transition and reward mechanisms generated under a behavioral policy do not correspond to the interventional quantities required for evaluating a state-based policy. To address this issue, we adapt a proximal off-policy evaluation approach that identifies the confounded reward expectation using only observable state-action-reward trajectories under mild invertibility conditions on proxy variables. When combined with a behavior-averaged transition model, this construction yields a surrogate MDP whose Bellman operator is well defined and consistent for state-based policies, and which integrates seamlessly with the maximum causal entropy (MaxCausalEnt) model-learning framework. The proposed formulation enables principled model learning and planning in confounded environments where contextual information is unobserved, unavailable, or impractical to collect.
Authors: Qingyuan Yang, Shizhuo, Dongyue Chen, Da Teng, Zehua Gan
Abstract: Traditional Transformers face a major bottleneck in long-sequence time series forecasting due to their quadratic complexity $(\mathcal{O}(T^2))$ and their limited ability to effectively exploit frequency-domain information. Inspired by RWKV's $\mathcal{O}(T)$ linear attention and frequency-domain modeling, we propose FRWKV, a frequency-domain linear-attention framework that overcomes these limitations. Our model integrates linear attention mechanisms with frequency-domain analysis, achieving $\mathcal{O}(T)$ computational complexity in the attention path while exploiting spectral information to enhance temporal feature representations for scalable long-sequence modeling. Across eight real-world datasets, FRWKV achieves a first-place average rank. Our ablation studies confirm the critical roles of both the linear attention and frequency-encoder components. This work demonstrates the powerful synergy between linear attention and frequency analysis, establishing a new paradigm for scalable time series modeling. Code is available at this repository: https://github.com/yangqingyuan-byte/FRWKV.
Authors: Jad Mounayer, Sebastian Rodriguez, Jerome Tomezyk, Chady Ghnatios, Francisco Chinesta
Abstract: Most existing latent-space models for dynamical systems require fixing the latent dimension in advance, they rely on complex loss balancing to approximate linear dynamics, and they don't regularize the latent variables. We introduce RRAEDy, a model that removes these limitations by discovering the appropriate latent dimension, while enforcing both regularized and linearized dynamics in the latent space. Built upon Rank-Reduction Autoencoders (RRAEs), RRAEDy automatically rank and prune latent variables through their singular values while learning a latent Dynamic Mode Decomposition (DMD) operator that governs their temporal progression. This structure-free yet linearly constrained formulation enables the model to learn stable and low-dimensional dynamics without auxiliary losses or manual tuning. We provide theoretical analysis demonstrating the stability of the learned operator and showcase the generality of our model by proposing an extension that handles parametric ODEs. Experiments on canonical benchmarks, including the Van der Pol oscillator, Burgers' equation, 2D Navier-Stokes, and Rotating Gaussians, show that RRAEDy achieves accurate and robust predictions. Our code is open-source and available at https://github.com/JadM133/RRAEDy. We also provide a video summarizing the main results at https://youtu.be/ox70mSSMGrM.
URLs: https://github.com/JadM133/RRAEDy., https://youtu.be/ox70mSSMGrM.
Authors: Shimin Zhang, Xianwei Chen, Yufan Shen, Ziyuan Ye, Jibin Wu
Abstract: Reinforcement Learning with Verifiable Rewards (RLVR) has recently demonstrated remarkable potential in enhancing the reasoning capability of Large Reasoning Models (LRMs). However, RLVR often leads to entropy collapse, resulting in premature policy convergence and performance saturation. While manipulating token-level entropy has proven effective for promoting policy exploration, we argue that the latent dynamics underlying token generation encode a far richer computational structure for steering policy optimization toward a more effective exploration-exploitation tradeoff. To enable tractable analysis and intervention of the latent dynamics of LRMs, we leverage Koopman operator theory to obtain a linearized representation of their hidden-state dynamics. This enables us to introduce Dynamic Spectral Dispersion (DSD), a new metric to quantify the heterogeneity of the model's latent dynamics, serving as a direct indicator of policy exploration. Building upon these foundations, we propose Reasoning with Latent eXploration (ReLaX), a paradigm that explicitly incorporates latent dynamics to regulate exploration and exploitation during policy optimization. Comprehensive experiments across a wide range of multimodal and text-only reasoning benchmarks show that ReLaX significantly mitigates premature convergence and consistently achieves state-of-the-art performance.
Authors: Joel Ekstrand, Tor Mattsson, Zahra Taghiyarrenani, Slawomir Nowaczyk, Jens Lundstr\"om, Mikael Lind\'en
Abstract: Reliable forecasting of multivariate time series under anomalous conditions is crucial in applications such as ATM cash logistics, where sudden demand shifts can disrupt operations. Modern deep forecasters achieve high accuracy on normal data but often fail when distribution shifts occur. We propose Weighted Contrastive Adaptation (WECA), a Weighted contrastive objective that aligns normal and anomaly-augmented representations, preserving anomaly-relevant information while maintaining consistency under benign variations. Evaluations on a nationwide ATM transaction dataset with domain-informed anomaly injection show that WECA improves SMAPE on anomaly-affected data by 6.1 percentage points compared to a normally trained baseline, with negligible degradation on normal data. These results demonstrate that WECA enhances forecasting reliability under anomalies without sacrificing performance during regular operations.
Authors: Yongbo Yu, Jari Peeperkorn, Johannes De Smedt, Jochen De Weerdt
Abstract: Process Model Forecasting (PMF) aims to predict how the control-flow structure of a process evolves over time by modeling the temporal dynamics of directly-follows (DF) relations, complementing predictive process monitoring that focuses on single-case prefixes. Prior benchmarks show that machine learning and deep learning models provide only modest gains over statistical baselines, mainly due to the sparsity and heterogeneity of the DF time series. We investigate Time Series Foundation Models (TSFMs), large pre-trained models for generic time series, as an alternative for PMF. Using DF time series derived from real-life event logs, we compare zero-shot use of TSFMs, without additional training, with fine-tuned variants adapted on PMF-specific data. TSFMs generally achieve lower forecasting errors (MAE and RMSE) than traditional and specialized models trained from scratch on the same logs, indicating effective transfer of temporal structure from non-process domains. While fine-tuning can further improve accuracy, the gains are often small and may disappear on smaller or more complex datasets, so zero-shot use remains a strong default. Our study highlights the generalization capability and data efficiency of TSFMs for process-related time series and, to the best of our knowledge, provides the first systematic evaluation of temporal foundation models for PMF.
Authors: Georgios Tzachristas, Lei Deng, Ioannis Tzachristas, Gong Zhang, Renhai Chen
Abstract: We develop a unified mathematical framework for certified Top-$k$ attention truncation that quantifies approximation error at both the distribution and output levels. For a single attention distribution $P$ and its Top-$k$ truncation $\hat P$, we show that the total-variation distance coincides with the discarded softmax tail mass and satisfies $\mathrm{TV}(P,\hat P)=1-e^{-\mathrm{KL}(\hat P\Vert P)}$, yielding sharp Top-$k$-specific bounds in place of generic inequalities. From this we derive non-asymptotic deterministic bounds -- from a single boundary gap through multi-gap and blockwise variants -- that control $\mathrm{TV}(P,\hat P)$ using only the ordered logits. Using an exact head-tail decomposition, we prove that the output error factorizes as $\|\mathrm{Attn}(q,K,V)-\mathrm{Attn}_k(q,K,V)\|_2=\tau\|\mu_{\mathrm{tail}}-\mu_{\mathrm{head}}\|_2$ with $\tau=\mathrm{TV}(P,\hat P)$, yielding a new head-tail diameter bound $\|\mathrm{Attn}(q,K,V)-\mathrm{Attn}_k(q,K,V)\|_2\le\tau\,\mathrm{diam}_{H,T}$ and refinements linking the error to $\mathrm{Var}_P(V)$. Under an i.i.d. Gaussian score model $s_i\sim\mathcal N(\mu,\sigma^2)$ we derive closed-form tail masses and an asymptotic rule for the minimal $k_\varepsilon$ ensuring $\mathrm{TV}(P,\hat P)\le\varepsilon$, namely $k_\varepsilon/n\approx\Phi_c(\sigma+\Phi^{-1}(\varepsilon))$. Experiments on bert-base-uncased and synthetic logits confirm the predicted scaling of $k_\varepsilon/n$ and show that certified Top-$k$ can reduce scored keys by 2-4$\times$ on average while meeting the prescribed total-variation budget.
Authors: Gracjan G\'oral, Marysia Winkels, Steven Basart
Abstract: Large language models sometimes assert falsehoods despite internally representing the correct answer, failures of honesty rather than accuracy, which undermines auditability and safety. Existing approaches largely optimize factual correctness or depend on retraining and brittle single-layer edits, offering limited leverage over truthful reporting. We present a training-free activation steering method that weights steering strength across network depth using a Gaussian schedule. On the MASK benchmark, which separates honesty from knowledge, we evaluate seven models spanning the LLaMA, Qwen, and Mistral families and find that Gaussian scheduling improves honesty over no-steering and single-layer baselines in six of seven models. Equal-budget ablations on LLaMA-3.1-8B-Instruct and Qwen-2.5-7B-Instruct show the Gaussian schedule outperforms random, uniform, and box-filter depth allocations, indicating that how intervention is distributed across depth materially affects outcomes beyond total strength. The method is simple, model-agnostic, requires no finetuning, and provides a low-cost control knob for eliciting truthful reporting from models' existing capabilities.
Authors: Hongjian Lan, Yucong Liu, Florian Sch\"afer
Abstract: Machine learning models trained with \emph{stochastic} gradient descent (SGD) can generalize better than those trained with deterministic gradient descent (GD). In this work, we study SGD's impact on generalization through the lens of the statistical bootstrap: SGD uses gradient variability under batch sampling as a proxy for solution variability under the randomness of the data collection process. We use empirical results and theoretical analysis to substantiate this claim. In idealized experiments on empirical risk minimization, we show that SGD is drawn to parameter choices that are robust under resampling and thus avoids spurious solutions even if they lie in wider and deeper minima of the training loss. We prove rigorously that by implicitly regularizing the trace of the gradient covariance matrix, SGD controls the algorithmic variability. This regularization leads to solutions that are less sensitive to sampling noise, thereby improving generalization. Numerical experiments on neural network training show that explicitly incorporating the estimate of the algorithmic variability as a regularizer improves test performance. This fact supports our claim that bootstrap estimation underpins SGD's generalization advantages.
Authors: Saroj Gopali, Bipin Chhetri, Deepika Giri, Sima Siami-Namini, Akbar Siami Namin
Abstract: Existing data-driven approaches in modeling and predicting time series data include ARIMA (Autoregressive Integrated Moving Average), Transformer-based models, LSTM (Long Short-Term Memory) and TCN (Temporal Convolutional Network). These approaches, and in particular deep learning-based models such as LSTM and TCN, have shown great results in predicting time series data. With the advancement of leveraging pre-trained foundation models such as Large Language Models (LLMs) and more notably Google's recent foundation model for time series data, {\it TimesFM} (Time Series Foundation Model), it is of interest to investigate whether these foundation models have the capability of outperforming existing modeling approaches in analyzing and predicting time series data. This paper investigates the performance of using LLM models for time series data prediction. We investigate the in-context learning methodology in the training of LLM models that are specific to the underlying application domain. More specifically, the paper explores training LLMs through in-context, zero-shot and few-shot learning and forecasting time series data with OpenAI {\tt o4-mini} and Gemini 2.5 Flash Lite, as well as the recent Google's Transformer-based TimesFM, a time series-specific foundation model, along with two deep learning models, namely TCN and LSTM networks. The findings indicate that TimesFM has the best overall performance with the lowest RMSE value (0.3023) and the competitive inference time (266 seconds). Furthermore, OpenAI's o4-mini also exhibits a good performance based on Zero Shot learning. These findings highlight pre-trained time series foundation models as a promising direction for real-time forecasting, enabling accurate and scalable deployment with minimal model adaptation.
Authors: Yonggeon Lee, Jibin Hwang, Alfred Malengo Kondoro, Juhyun Song, Youngtae Noh
Abstract: Electric vehicles (EVs) are key to sustainable mobility, yet their lithium-ion batteries (LIBs) degrade more rapidly under prolonged high states of charge (SOC). This can be mitigated by delaying full charging \ours until just before departure, which requires accurate prediction of user departure times. In this work, we propose Transformer-based real-time-to-event (TTE) model for accurate EV departure prediction. Our approach represents each day as a TTE sequence by discretizing time into grid-based tokens. Unlike previous methods primarily dependent on temporal dependency from historical patterns, our method leverages streaming contextual information to predict departures. Evaluation on a real-world study involving 93 users and passive smartphone data demonstrates that our method effectively captures irregular departure patterns within individual routines, outperforming baseline models. These results highlight the potential for practical deployment of the \ours algorithm and its contribution to sustainable transportation systems.
Authors: Agnes Norbury, George Fairs, Alexandra L. Georgescu, Matthew M. Nour, Emilia Molimpakis, Stefano Goria
Abstract: During psychiatric assessment, clinicians observe not only what patients report, but important nonverbal signs such as tone, speech rate, fluency, responsiveness, and body language. Weighing and integrating these different information sources is a challenging task and a good candidate for support by intelligence-driven tools - however this is yet to be realized in the clinic. Here, we argue that several important barriers to adoption can be addressed using Bayesian network modelling. To demonstrate this, we evaluate a model for depression and anxiety symptom prediction from voice and speech features in large-scale datasets (30,135 unique speakers). Alongside performance for conditions and symptoms (for depression, anxiety ROC-AUC=0.842,0.831 ECE=0.018,0.015; core individual symptom ROC-AUC>0.74), we assess demographic fairness and investigate integration across and redundancy between different input modality types. Clinical usefulness metrics and acceptability to mental health service users are explored. When provided with sufficiently rich and large-scale multimodal data streams and specified to represent common mental conditions at the symptom rather than disorder level, such models are a principled approach for building robust assessment support tools: providing clinically-relevant outputs in a transparent and explainable format that is directly amenable to expert clinical supervision.
Authors: Matteo Cipollina, Michail Karatarakis, Freek Wiedijk
Abstract: Neural networks are widely used, yet their analysis and verification remain challenging. In this work, we present a Lean 4 formalization of neural networks, covering both deterministic and stochastic models. We first formalize Hopfield networks, recurrent networks that store patterns as stable states. We prove convergence and the correctness of Hebbian learning, a training rule that updates network parameters to encode patterns, here limited to the case of pairwise-orthogonal patterns. We then consider stochastic networks, where updates are probabilistic and convergence is to a stationary distribution. As a canonical example, we formalize the dynamics of Boltzmann machines and prove their ergodicity, showing convergence to a unique stationary distribution using a new formalization of the Perron-Frobenius theorem.
Authors: Jiaxu Liu, Yuhe Bai, Christos-Savvas Bouganis
Abstract: Modern autoregressive models rely on attention, yet the Softmax full attention in Transformers scales quadratically with sequence length. Sliding Window Attention (SWA) achieves linear-time encoding/decoding by constraining the attention pattern, but under an \textit{Associative Memory} interpretation, its difference-style update renders the training objective effectively \emph{unbounded}. In contrast, Softmax attention normalizes updates, leading to \emph{memory shrinkage and gradient vanishing}. We propose GatedFWA: a Memory-\underline{Gated} (\underline{F}lash) \underline{W}indowed \underline{A}ttention mechanism that preserves SWAs efficiency while stabilizing memory updates and making gradient flow controllable. In essence, GatedFWA accumulate a per-token/head gate into a decay bias added to the attention logits, acting as a learnable contraction in the memory recurrence. We implement a fused one-pass gate preprocessing and a FlashAttention-compatible kernel that injects the gate under a sliding mask, ensuring I/O efficiency and numerical stability. On language modelling benchmarks, GatedFWA delivers competitive throughput with negligible overhead and better use of global context, and it integrates cleanly with token compression/selection methods such as NSA and generalizes to various autoregressive domains.
Authors: Yifan Zhang, Zixiang Chen, Yifeng Liu, Zhen Qin, Huizhuo Yuan, Kangping Xu, Yang Yuan, Quanquan Gu, Andrew Chi-Chih Yao
Abstract: We present GRAPE (Group RepresentAtional Position Encoding), a unified framework for positional encoding based on group actions. GRAPE brings together two families of mechanisms: (i) multiplicative rotations (Multiplicative GRAPE) in $\mathrm{SO}(d)$ and (ii) additive logit biases (Additive GRAPE) arising from unipotent actions in the general linear group $\mathrm{GL}$. In Multiplicative GRAPE, a position $n \in \mathbb{Z}$ (or $t \in \mathbb{R}$) acts as $\mathbf{G}(n)=\exp(n\,\omega\,\mathbf{L})$ with a rank-2 skew generator $\mathbf{L} \in \mathbb{R}^{d \times d}$, yielding a relative, compositional, norm-preserving map with a closed-form matrix exponential. RoPE is recovered exactly when the $d/2$ planes are the canonical coordinate pairs with log-uniform spectrum. Learned commuting subspaces and compact non-commuting mixtures strictly extend this geometry to capture cross-subspace feature coupling at $O(d)$ and $O(r d)$ cost per head, respectively. In Additive GRAPE, additive logits arise as rank-1 (or low-rank) unipotent actions, recovering ALiBi and the Forgetting Transformer (FoX) as exact special cases while preserving an exact relative law and streaming cacheability. Altogether, GRAPE supplies a principled design space for positional geometry in long-context models, subsuming RoPE and ALiBi as special cases. Project Page: https://github.com/model-architectures/GRAPE.
Authors: Xinyuan Cao, Santosh S. Vempala
Abstract: Why do modern language models, trained to do well on next-word prediction, appear to generate coherent documents and capture long-range structure? Here we show that next-token prediction is provably powerful for learning longer-range structure, even with common neural network architectures. Specifically, we prove that optimizing next-token prediction over a Recurrent Neural Network (RNN) yields a model that closely approximates the training distribution: for held-out documents sampled from the training distribution, no algorithm of bounded description length limited to examining the next $k$ tokens, for any $k$, can distinguish between $k$ consecutive tokens of such documents and $k$ tokens generated by the learned language model following the same prefix. We provide polynomial bounds (in $k$, independent of the document length) on the model size needed to achieve such $k$-token indistinguishability, offering a complexity-theoretic explanation for the long-range coherence observed in practice.
Authors: Jeremy Yang, Noah Yonack, Kate Zyskowski, Denis Yarats, Johnny Ho, Jerry Ma
Abstract: This paper presents the first large-scale field study of the adoption, usage intensity, and use cases of general-purpose AI agents operating in open-world web environments. Our analysis centers on Comet, an AI-powered browser developed by Perplexity, and its integrated agent, Comet Assistant. Drawing on hundreds of millions of anonymized user interactions, we address three fundamental questions: Who is using AI agents? How intensively are they using them? And what are they using them for? Our findings reveal substantial heterogeneity in adoption and usage across user segments. Earlier adopters, users in countries with higher GDP per capita and educational attainment, and individuals working in digital or knowledge-intensive sectors -- such as digital technology, academia, finance, marketing, and entrepreneurship -- are more likely to adopt or actively use the agent. To systematically characterize the substance of agent usage, we introduce a hierarchical agentic taxonomy that organizes use cases across three levels: topic, subtopic, and task. The two largest topics, Productivity & Workflow and Learning & Research, account for 57% of all agentic queries, while the two largest subtopics, Courses and Shopping for Goods, make up 22%. The top 10 out of 90 tasks represent 55% of queries. Personal use constitutes 55% of queries, while professional and educational contexts comprise 30% and 16%, respectively. In the short term, use cases exhibit strong stickiness, but over time users tend to shift toward more cognitively oriented topics. The diffusion of increasingly capable AI agents carries important implications for researchers, businesses, policymakers, and educators, inviting new lines of inquiry into this rapidly emerging class of AI capabilities.
Authors: David Ph. Shakouri, Crit Cremers, Niels O. Schiller
Abstract: This paper presents an initial study performed by the MODOMA system. The MODOMA is a computational multi-agent laboratory environment for unsupervised language acquisition experiments such that acquisition is based on the interaction between two language models, an adult and a child agent. Although this framework employs statistical as well as rule-based procedures, the result of language acquisition is a knowledge-based language model, which can be used to generate and parse new utterances of the target language. This system is fully parametrized and researchers can control all aspects of the experiments while the results of language acquisition, that is, the acquired grammatical knowledge, are explicitly represented and can be consulted. Thus, this system introduces novel possibilities for conducting computational language acquisition experiments. The experiments presented by this paper demonstrate that functional and content categories can be acquired and represented by the daughter agent based on training and test data containing different amounts of exemplars generated by the adult agent. Interestingly, similar patterns, which are well-established for human-generated data, are also found for these machine-generated data. As the procedures resulted in the successful acquisition of discrete grammatical categories by the child agent, these experiments substantiate the validity of the MODOMA approach to modelling language acquisition.
Authors: Ali Diab, Adel Chehade, Edoardo Ragusa, Paolo Gastaldo, Rodolfo Zunino, Amer Baghdadi, Mostafa Rizk
Abstract: This paper proposes a hardware-aware intrusion detection system (IDS) for Internet of Things (IoT) and Industrial IoT (IIoT) networks; it targets scenarios where classification is essential for fast, privacy-preserving, and resource-efficient threat detection. The goal is to optimize both tree-based machine learning (ML) models and compact deep neural networks (DNNs) within strict edge-device constraints. This allows for a fair comparison and reveals trade-offs between model families. We apply constrained grid search for tree-based classifiers and hardware-aware neural architecture search (HW-NAS) for 1D convolutional neural networks (1D-CNNs). Evaluation on the Edge-IIoTset benchmark shows that selected models meet tight flash, RAM, and compute limits: LightGBM achieves 95.3% accuracy using 75 KB flash and 1.2 K operations, while the HW-NAS-optimized CNN reaches 97.2% with 190 KB flash and 840 K floating-point operations (FLOPs). We deploy the full pipeline on a Raspberry Pi 3 B Plus, confirming that tree-based models operate within 30 ms and that CNNs remain suitable when accuracy outweighs latency. These results highlight the practicality of hardware-constrained model design for real-time IDS at the edge.
Authors: Antonio Varagnolo, Giuseppe Romano, Rapha\"el Pestourie
Abstract: Designing materials with controlled heat flow at the nano-scale is central to advances in microelectronics, thermoelectrics, and energy-conversion technologies. At these scales, phonon transport follows the Boltzmann Transport Equation (BTE), which captures non-diffusive (ballistic) effects but is too costly to solve repeatedly in inverse-design loops. Existing surrogate approaches trade speed for accuracy: fast macroscopic solvers can overestimate conductivities by hundreds of percent, while recent data-driven operator learners often require thousands of high-fidelity simulations. This creates a need for a fast, data-efficient surrogate that remains reliable across ballistic and diffusive regimes. We introduce a Physics-Enhanced Deep Surrogate (PEDS) that combines a differentiable Fourier solver with a neural generator and couples it with uncertainty-driven active learning. The Fourier solver acts as a physical inductive bias, while the network learns geometry-dependent corrections and a mixing coefficient that interpolates between macroscopic and nano-scale behavior. PEDS reduces training-data requirements by up to 70% compared with purely data-driven baselines, achieves roughly 5% fractional error with only 300 high-fidelity BTE simulations, and enables efficient design of porous geometries spanning 12-85 W m$^{-1}$ K$^{-1}$ with average design errors of 4%. The learned mixing parameter recovers the ballistic-diffusive transition and improves out of distribution robustness. These results show that embedding simple, differentiable low-fidelity physics can dramatically increase surrogate data-efficiency and interpretability, making repeated PDE-constrained optimization practical for nano-scale thermal-materials design.
Authors: Mikhail Tsitsvero, Atsuyuki Nakao, Hisaki Ikebata
Abstract: Experimental validation of chemical processes is slow and costly, limiting exploration in materials discovery. Machine learning can prioritize promising candidates, but existing data in patents and literature is heterogeneous and difficult to use. We introduce a universal directed-tree process-graph representation that unifies unstructured text, molecular structures, and numeric measurements into a single machine-readable format. To learn from this structured data, we developed a multi-modal graph neural network with a property-conditioned attention mechanism. Trained on approximately 700,000 process graphs from nearly 9,000 diverse documents, our model learns semantically rich embeddings that generalize across domains. When fine-tuned on compact, domain-specific datasets, the pretrained model achieves strong performance, demonstrating that universal process representations learned at scale transfer effectively to specialized prediction tasks with minimal additional data.
Authors: Junho Kim, Seongwon Lee
Abstract: Generating a coherent 3D scene representation from multi-view images is a fundamental yet challenging task. Existing methods often struggle with multi-view fusion, leading to fragmented 3D representations and sub-optimal performance. To address this, we introduce VG3T, a novel multi-view feed-forward network that predicts a 3D semantic occupancy via a 3D Gaussian representation. Unlike prior methods that infer Gaussians from single-view images, our model directly predicts a set of semantically attributed Gaussians in a joint, multi-view fashion. This novel approach overcomes the fragmentation and inconsistency inherent in view-by-view processing, offering a unified paradigm to represent both geometry and semantics. We also introduce two key components, Grid-Based Sampling and Positional Refinement, to mitigate the distance-dependent density bias common in pixel-aligned Gaussian initialization methods. Our VG3T shows a notable 1.7%p improvement in mIoU while using 46% fewer primitives than the previous state-of-the-art on the nuScenes benchmark, highlighting its superior efficiency and performance.
Authors: Michael Todasco (Visiting Fellow at the James Silberrad Center for Artificial Intelligence, San Diego State University)
Abstract: Large language models are increasingly used to evaluate other models, yet these judgments typically lack any representation of confidence. This pilot study tests whether framing an evaluation task as a betting game (a fictional prediction market with its own LLM currency) improves forecasting accuracy and surfaces calibrated confidence signals. We generated 100 math and logic questions with verifiable answers. Six Baseline models (three current-generation, three prior-generation) answered all items. Three Predictor models then forecasted, for each question-baseline pair, if the baseline would answer correctly. Each predictor completed matched runs in two conditions: Control (simple correct/incorrect predictions) and Incentive (predictions plus wagers of 1-100,000 LLMCoin under even odds, starting from a 1,000,000 LLMCoin bankroll). Across 5,400 predictions per condition, Incentive runs showed modestly higher accuracy (81.5% vs. 79.1%, p = .089, d = 0.86) and significantly faster learning across rounds (12.0 vs. 2.9 percentage-point improvement from Round 1 to Round 4, p = .011). Most notably, stake size tracked confidence. "Whale" bets of 40,000+ coins were correct ~99% of the time, while small bets (<1,000 coins) showed only ~74% accuracy. The key finding is not that fictional money makes models smarter; accuracy gains were modest and did not reach statistical significance (p = .089) in this pilot. Rather, the betting mechanic created a legible confidence signal absent from binary yes/no outputs. This suggests that simple financial framing may help transform LLMs into risk-aware forecasters, making their internal beliefs visible and usable. The protocol offers a foundation for future work for meta-evaluation systems and what may become LLM-to-LLM prediction markets.
Authors: Xinlun Cheng, Joseph Choi, H. S. Udaykumar, Stephen Baek
Abstract: We present MRPARCv2, Multi-resolution Physics-Aware Recurrent Convolutional Neural Network, designed to model complex flows by embedding the structure of advection-diffusion-reaction equations and leveraging a multi-resolution architecture. MRPARCv2 introduces hierarchical discretization and cross-resolution feature communication to improve the accuracy and efficiency of flow simulations. We evaluate the model on a challenging 2D turbulent radiative layer dataset from The Well multi-physics benchmark repository and demonstrate significant improvements when compared to the single resolution baseline model, in both Variance Scaled Root Mean Squared Error and physics-driven metrics, including turbulent kinetic energy spectra and mass-temperature distributions. Despite having 30% fewer trainable parameters, MRPARCv2 outperforms its predecessor by up to 50% in roll-out prediction error and 86% in spectral error. A preliminary study on uncertainty quantification was performed, and we also analyzed the model's performance under different levels of abstractions of the flow, specifically on sampling subsets of field variables. We find that the absence of physical constraints on the equation of state (EOS) in the network architecture leads to degraded accuracy. A variable substitution experiment confirms that this issue persists regardless of which physical quantity is predicted directly. Our findings highlight the advantages of multi-resolution inductive bias for capturing multi-scale flow dynamics and suggest the need for future PIML models to embed EOS knowledge to enhance physical fidelity.
Authors: Kelsey Fontenot, Anjali Gorti, Iva Goel, Tonio Buonassisi, Alexander E. Siemenn
Abstract: Self-driving laboratories (SDLs) have accelerated the throughput and automation capabilities for discovering and improving chemistries and materials. Although these SDLs have automated many of the steps required to conduct chemical and materials experiments, a commonly overlooked step in the automation pipeline is the handling and reloading of substrates used to transfer or deposit materials onto for downstream characterization. Here, we develop a closed-loop method of Automated Substrate Handling and Exchange (ASHE) using robotics, dual-actuated dispensers, and deep learning-driven computer vision to detect and correct errors in the manipulation of fragile and transparent substrates for SDLs. Using ASHE, we demonstrate a 98.5% first-time placement accuracy across 130 independent trials of reloading transparent glass substrates into an SDL, where only two substrate misplacements occurred and were successfully detected as errors and automatically corrected. Through the development of more accurate and reliable methods for handling various types of substrates, we move toward an improvement in the automation capabilities of self-driving laboratories, furthering the acceleration of novel chemical and materials discoveries.
Authors: Sahil Garg
Abstract: Cybersecurity's evolving complexity presents unique challenges and opportunities for AI research and practice. This paper shares key lessons and insights from designing, building, and operating production-grade GenAI pipelines in cybersecurity, with a focus on the continual adaptation required to keep pace with ever-shifting knowledge bases, tooling, and threats. Our goal is to provide an actionable perspective for AI practitioners and industry stakeholders navigating the frontier of GenAI for cybersecurity, with particular attention to how different adaptation mechanisms complement each other in end-to-end systems. We present practical guidance derived from real-world deployments, propose best practices for leveraging retrieval- and model-level adaptation, and highlight open research directions for making GenAI more robust, precise, and auditable in cyber defense.
Authors: Ajinkya Bhole, Mohammad Mahmoudi Filabadi, Guillaume Crevecoeur, Tom Lefebvre
Abstract: This paper develops a unified perspective on several stochastic optimal control formulations through the lens of Kullback-Leibler regularization. We propose a central problem that separates the KL penalties on policies and transitions, assigning them independent weights, thereby generalizing the standard trajectory-level KL-regularization commonly used in probabilistic and KL-regularized control. This generalized formulation acts as a generative structure allowing to recover various control problems. These include the classical Stochastic Optimal Control (SOC), Risk-Sensitive Optimal Control (RSOC), and their policy-based KL-regularized counterparts. The latter we refer to as soft-policy SOC and RSOC, facilitating alternative problems with tractable solutions. Beyond serving as regularized variants, we show that these soft-policy formulations majorize the original SOC and RSOC problem. This means that the regularized solution can be iterated to retrieve the original solution. Furthermore, we identify a structurally synchronized case of the risk-seeking soft-policy RSOC formulation, wherein the policy and transition KL-regularization weights coincide. Remarkably, this specific setting gives rise to several powerful properties such as a linear Bellman equation, path integral solution, and, compositionality, thereby extending these computationally favourable properties to a broad class of control problems.
Authors: Bin Xu, Ayan Banerjee, Sandeep Gupta
Abstract: Model Recovery (MR) is a core primitive for physical AI and real-time digital twins, but GPUs often execute MR inefficiently due to iterative dependencies, kernel-launch overheads, underutilized memory bandwidth, and high data-movement latency. We present MERINDA, an FPGA-accelerated MR framework that restructures computation as a streaming dataflow pipeline. MERINDA exploits on-chip locality through BRAM tiling, fixed-point kernels, and the concurrent use of LUT fabric and carry-chain adders to expose fine-grained spatial parallelism while minimizing off-chip traffic. This hardware-aware formulation removes synchronization bottlenecks and sustains high throughput across the iterative updates in MR. On representative MR workloads, MERINDA delivers up to 6.3x fewer cycles than an FPGA-based LTC baseline, enabling real-time performance for time-critical physical systems.
Authors: Gondy Leroy, Prakash Bisht, Sai Madhuri Kandula, Nell Maltman, Sydney Rice
Abstract: Autism spectrum disorder (ASD) is a complex neurodevelopmental condition whose rising prevalence places increasing demands on a lengthy diagnostic process. Machine learning (ML) has shown promise in automating ASD diagnosis, but most existing models operate as black boxes and are typically trained on a single dataset, limiting their generalizability. In this study, we introduce a transparent and interpretable ML approach that leverages BioBERT, a state-of-the-art language model, to analyze unstructured clinical text. The model is trained to label descriptions of behaviors and map them to diagnostic criteria, which are then used to assign a final label (ASD or not). We evaluate transfer learning, the ability to transfer knowledge to new data, using two distinct real-world datasets. We trained on datasets sequentially and mixed together and compared the performance of the best models and their ability to transfer to new data. We also created a black-box approach and repeated this transfer process for comparison. Our transparent model demonstrated robust performance, with the mixed-data training strategy yielding the best results (97 % sensitivity, 98 % specificity). Sequential training across datasets led to a slight drop in performance, highlighting the importance of training data order. The black-box model performed worse (90 % sensitivity, 96 % specificity) when trained sequentially or with mixed data. Overall, our transparent approach outperformed the black-box approach. Mixing datasets during training resulted in slightly better performance and should be the preferred approach when practically possible. This work paves the way for more trustworthy, generalizable, and clinically actionable AI tools in neurodevelopmental diagnostics.
Authors: Yanuo Zhou
Abstract: Background: Wearable spectrometers enable field quantification of biologically relevant light, yet reproducible pipelines for contextual classification remain under-specified. Objective: To establish and validate a subject-wise evaluated, reproducible pipeline and actionable design rules for classifying natural vs. artificial light from wearable spectral data. Methods: We analysed ActLumus recordings from 26 participants, each monitored for at least 7 days at 10-second sampling, paired with daily exposure diaries. The pipeline fixes the sequence: domain selection, log-base-10 transform, L2 normalisation excluding total intensity (to avoid brightness shortcuts), hour-level medoid aggregation, sine/cosine hour encoding, and MLP classifier, evaluated under participant-wise cross-validation. Results: The proposed sequence consistently achieved high performance on the primary task, with representative configurations reaching AUC = 0.938 (accuracy 88%) for natural vs. artificial classification on the held-out subject split. In contrast, indoor vs. outdoor classification remained at feasibility level due to spectral overlap and class imbalance (best AUC approximately 0.75; majority-class collapse without contextual sensors). Threshold baselines were insufficient on our data, supporting the need for spectral-temporal modelling beyond illuminance cut-offs. Conclusions: We provide a reproducible, auditable baseline pipeline and design rules for contextual light classification under subject-wise generalisation. All code, configuration files, and derived artefacts will be openly archived (GitHub + Zenodo DOI) to support reuse and benchmarking.
Authors: Shichen Li, Ahmadreza Eslaminia, Chenhui Shao
Abstract: Food drying is widely used to reduce moisture content, ensure safety, and extend shelf life. Color evolution of food samples is an important indicator of product quality in food drying. Although existing studies have examined color changes under different drying conditions, current approaches primarily rely on low-dimensional color features and cannot fully capture the complex, dynamic color trajectories of food samples. Moreover, existing modeling approaches lack the ability to generalize to unseen process conditions. To address these limitations, we develop a novel multi-modal color-trajectory prediction method that integrates high-dimensional temporal color information with drying process parameters to enable accurate and data-efficient color trajectory prediction. Under unseen drying conditions, the model attains RMSEs of 2.12 for cookie drying and 1.29 for apple drying, reducing errors by over 90% compared with baseline models. These experimental results demonstrate the model's superior accuracy, robustness, and broad applicability.
Authors: Daniel Quigley, Eric Maynard
Abstract: The symbol grounding problem asks how tokens like cat can be about cats, as opposed to mere shapes manipulated in a calculus. We recast grounding from a binary judgment into an audit across desiderata, each indexed by an evaluation tuple (context, meaning type, threat model, reference distribution): authenticity (mechanisms reside inside the agent and, for strong claims, were acquired through learning or evolution); preservation (atomic meanings remain intact); faithfulness, both correlational (realized meanings match intended ones) and etiological (internal mechanisms causally contribute to success); robustness (graceful degradation under declared perturbations); compositionality (the whole is built systematically from the parts). We apply this framework to four grounding modes (symbolic; referential; vectorial; relational) and three case studies: model-theoretic semantics achieves exact composition but lacks etiological warrant; large language models show correlational fit and local robustness for linguistic tasks, yet lack selection-for-success on world tasks without grounded interaction; human language meets the desiderata under strong authenticity through evolutionary and developmental acquisition. By operationalizing a philosophical inquiry about representation, we equip philosophers of science, computer scientists, linguists, and mathematicians with a common language and technical framework for systematic investigation of grounding and meaning.
Authors: Akis Linardos, Sarthak Pati, Ujjwal Baid, Brandon Edwards, Patrick Foley, Kevin Ta, Verena Chung, Micah Sheller, Muhammad Irfan Khan, Mojtaba Jafaritadi, Elina Kontio, Suleiman Khan, Leon M\"achler, Ivan Ezhov, Suprosanna Shit, Johannes C. Paetzold, Gustav Grimberg, Manuel A. Nickel, David Naccache, Vasilis Siomos, Jonathan Passerat-Palmbach, Giacomo Tarroni, Daewoon Kim, Leonard L. Klausmann, Prashant Shah, Bjoern Menze, Dimitrios Makris, Spyridon Bakas
Abstract: We present the design and results of the MICCAI Federated Tumor Segmentation (FeTS) Challenge 2024, which focuses on federated learning (FL) for glioma sub-region segmentation in multi-parametric MRI and evaluates new weight aggregation methods aimed at improving robustness and efficiency. Six participating teams were evaluated using a standardized FL setup and a multi-institutional dataset derived from the BraTS glioma benchmark, consisting of 1,251 training cases, 219 validation cases, and 570 hidden test cases with segmentations for enhancing tumor (ET), tumor core (TC), and whole tumor (WT). Teams were ranked using a cumulative scoring system that considered both segmentation performance, measured by Dice Similarity Coefficient (DSC) and the 95th percentile Hausdorff Distance (HD95), and communication efficiency assessed through the convergence score. A PID-controller-based method achieved the top overall ranking, obtaining mean DSC values of 0.733, 0.761, and 0.751 for ET, TC, and WT, respectively, with corresponding HD95 values of 33.922 mm, 33.623 mm, and 32.309 mm, while also demonstrating the highest communication efficiency with a convergence score of 0.764. These findings advance the state of federated learning for medical imaging, surpassing top-performing methods from previous challenge iterations and highlighting PID controllers as effective mechanisms for stabilizing and optimizing weight aggregation in FL. The challenge code is available at https://github.com/FeTS-AI/Challenge.
Authors: Ho Fung Tsoi, Dylan Rankin, Vladimir Loncar, Philip Harris
Abstract: Inference of standard CNNs on FPGAs often incurs high latency and a long initiation interval due to the deep nested loops required to densely convolve every input pixel regardless of its feature value, especially when the image size is large. However, in some image data, input features can be spatially sparse, and semantic information may occupy only a small fraction of the input pixels. In this case most computation would be wasted on empty regions. In this work, we introduce SparsePixels, a framework for efficient convolution for spatially sparse image data on FPGAs, targeting fast inference applications in constrained environments with latency requirements of microseconds or below. Our approach implements a special class of CNNs that selectively retain and compute on a small subset of pixels that are active while ignoring the rest. We show that, for example, in a neutrino physics dataset for identifying neutrino interactions in LArTPC images that have around 4k input pixels but are naturally very sparse, a standard CNN with a compact size of 4k parameters incurs an inference latency of 48.665 $\mu$s on an FPGA, whereas a sparse CNN of the same base architecture computing on less than 1% of the input pixels results in a $\times 73$ inference speedup to 0.665 $\mu$s, with resource utilization well within on-chip budgets, trading only a small percent-level performance loss. At least one-order-of magnitude speedups with comparable performance are also demonstrated in similar datasets with sparse image patterns. This work aims to benefit future algorithm developments for fast and efficient data readout in modern experiments such as the trigger and data acquisition systems at the CERN Large Hadron Collider. For easy adoption, we have developed a library to support building sparse CNNs with quantization-aware training, as well as an HLS implementation for FPGA deployment.
Authors: Daniel Mittermaier, Tobias Bohne, Martin Hofer, Daniel Racek
Abstract: Predictions of fatalities from violent conflict on the PRIO-GRID-month (pgm) level are characterized by high levels of uncertainty, limiting their usefulness in practical applications. We discuss the two main sources of uncertainty for this prediction task, the nature of violent conflict and data limitations, embedding this in the wider literature on uncertainty quantification in machine learning. We develop a strategy to quantify uncertainty in conflict forecasting, shifting from traditional point predictions to full predictive distributions. Our approach compares and combines multiple tree-based classifiers and distributional regressors in a custom auto-ML setup, estimating distributions for each pgm individually. We also test the integration of regional models in spatial ensembles as a potential avenue to reduce uncertainty. The models are able to consistently outperform a suite of benchmarks derived from conflict history in predictions up to one year in advance, with performance driven by regions where conflict was observed. With our evaluation, we emphasize the need to understand how a metric behaves for a given prediction problem, in our case characterized by extremely high zero-inflatedness. While not resulting in better predictions, the integration of smaller models does not decrease performance for this prediction task, opening avenues to integrate data sources with less spatial coverage in the future.
Authors: Martin G. Herold, Evangelos Kipouridis, Joachim Spoerhase
Abstract: We revisit the $(f,g)$-clustering problem that we introduced in a recent work [SODA'25], and which subsumes fundamental clustering problems such as $k$-Center, $k$-Median, Min-Sum of Radii, and Min-Load $k$-Clustering. This problem assigns each of the $k$ clusters a cost determined by the monotone, symmetric norm $f$ applied to the vector distances in the cluster, and aims at minimizing the norm $g$ applied to the vector of cluster costs. Previously, we focused on certain special cases for which we designed constant-factor approximation algorithms. Our bounds for more general settings left, however, large gaps to the known bounds for the basic problems they capture. In this work, we provide a clearer picture of the approximability of these more general settings. First, we design an $O(\log^2 n)$-approximation algorithm for $(f, L_{1})$-clustering for any $f$. This improves upon our previous $\widetilde{O}(\sqrt{n})$-approximation. Second, we provide an $O(k)$-approximation for the general $(f,g)$-clustering problem, which improves upon our previous $\widetilde{O}(\sqrt{kn})$-approximation algorithm and matches the best-known upper bound for Min-Load $k$-Clustering. We then design an approximation algorithm for $(f,g)$-clustering that interpolates, up to polylog factors, between the best known bounds for $k$-Center, $k$-Median, Min-Sum of Radii, Min-Load $k$-Clustering, (Top, $L_{1}$)-clustering, and $(L_{\infty},g)$-clustering based on a newly defined parameter of $f$ and $g$.
Authors: Junyu Mao, Anthony Hills, Talia Tseriotou, Maria Liakata, Aya Shamir, Dan Sayda, Dana Atzil-Slonim, Natalie Djohari, Arpan Mandal, Silke Roth, Pamela Ugwudike, Mahesan Niranjan, Stuart E. Middleton
Abstract: Real-world indicators are important for improving natural language processing (NLP) tasks such as life events for mental health analysis and risky behaviour for online safety, yet labelling such information in NLP training datasets is often costly and/or difficult given the dynamic nature of such events. This paper compares several LLM-based data enrichment methods and introduces a novel Confidence-Aware Fine-Grained Debate (CFD) framework in which multiple LLM agents simulate human annotators and exchange fine-grained evidence to reach consensus. We describe two new expert-annotated datasets, a mental health Reddit wellbeing dataset and an online safety Facebook sharenting risk dataset. Our CFD framework achieves the most robust data enrichment performance compared to a range of baselines and we show that this type of data enrichment consistently improves downstream tasks. Enriched features incorporated via debate transcripts yield the largest gains, outperforming the non-enriched baseline by 10.1% for the online safety task.
Authors: Ellen Su, Solim Legris, Todd M. Gureckis, Mengye Ren
Abstract: Humans expertly navigate the world by building rich internal models founded on an intuitive understanding of physics. Meanwhile, despite training on vast quantities of internet video data, state-of-the-art deep learning models still fall short of human-level performance on intuitive physics benchmarks. This work investigates whether data distribution, rather than volume, is the key to learning these principles. We pretrain a Video Joint Embedding Predictive Architecture (V-JEPA) model on SAYCam, a developmentally realistic, egocentric video dataset partially capturing three children's everyday visual experiences. We find that training on this dataset, which represents 0.01% of the data volume used to train SOTA models, does not lead to significant performance improvements on the IntPhys2 benchmark. Our results suggest that merely training on a developmentally realistic dataset is insufficient for current architectures to learn representations that support intuitive physics. We conclude that varying visual data volume and distribution alone may not be sufficient for building systems with artificial intuitive physics.
Authors: Yash Choudhary, Preeti Rao, Pushpak Bhattacharyya
Abstract: Predicting a song's commercial success prior to its release remains an open and critical research challenge for the music industry. Early prediction of music popularity informs strategic decisions, creative planning, and marketing. Existing methods suffer from four limitations:(i) temporal dynamics in audio and lyrics are averaged away; (ii) lyrics are represented as a bag of words, disregarding compositional structure and affective semantics; (iii) artist- and song-level historical performance is ignored; and (iv) multimodal fusion approaches rely on simple feature concatenation, resulting in poorly aligned shared representations. To address these limitations, we introduce GAMENet, an end-to-end multimodal deep learning architecture for music popularity prediction. GAMENet integrates modality-specific experts for audio, lyrics, and social metadata through an adaptive gating mechanism. We use audio features from Music4AllOnion processed via OnionEnsembleAENet, a network of autoencoders designed for robust feature extraction; lyric embeddings derived through a large language model pipeline; and newly introduced Career Trajectory Dynamics (CTD) features that capture multi-year artist career momentum and song-level trajectory statistics. Using the Music4All dataset (113k tracks), previously explored in MIR tasks but not popularity prediction, GAMENet achieves a 12% improvement in R^2 over direct multimodal feature concatenation. Spotify audio descriptors alone yield an R^2 of 0.13. Integrating aggregate CTD features increases this to 0.69, with an additional 7% gain from temporal CTD features. We further validate robustness using the SpotGenTrack Popularity Dataset (100k tracks), achieving a 16% improvement over the previous baseline. Extensive ablations confirm the model's effectiveness and the distinct contribution of each modality.
Authors: Nifei Lin, Heng Luo, L. Jeff Hong
Abstract: In this work, we study contextual strongly convex simulation optimization and adopt an "optimize then predict" (OTP) approach for real-time decision making. In the offline stage, simulation optimization is conducted across a set of covariates to approximate the optimal-solution function; in the online stage, decisions are obtained by evaluating this approximation at the observed covariate. The central theoretical challenge is to understand how the inexactness of solutions generated by simulation-optimization algorithms affects the optimality gap, which is overlooked in existing studies. To address this, we develop a unified analysis framework that explicitly accounts for both solution bias and variance. Using Polyak-Ruppert averaging SGD as an illustrative simulation-optimization algorithm, we analyze the optimality gap of OTP under four representative smoothing techniques: $k$ nearest neighbor, kernel smoothing, linear regression, and kernel ridge regression. We establish convergence rates, derive the optimal allocation of the computational budget $\Gamma$ between the number of design covariates and the per-covariate simulation effort, and demonstrate the convergence rate can approximately achieve $\Gamma^{-1}$ under appropriate smoothing technique and sample-allocation rule. Finally, through a numerical study, we validate the theoretical findings and demonstrate the effectiveness and practical value of the proposed approach.
Authors: Quentin Badolle, Arthur Theuer, Zhou Fang, Ankit Gupta, Mustafa Khammash
Abstract: Stochastic Reaction Networks (SRNs) are a fundamental modeling framework for systems ranging from chemical kinetics and epidemiology to ecological and synthetic biological processes. A central computational challenge is the estimation of expected outputs across initial conditions and times, a task that is rarely solvable analytically and becomes computationally prohibitive with current methods such as Finite State Projection or the Stochastic Simulation Algorithm. Existing deep learning approaches offer empirical scalability, but provide neither interpretability nor reliability guarantees, limiting their use in scientific analysis and in applications where model outputs inform real-world decisions. Here we introduce DeepSKA, a neural framework that jointly achieves interpretability, guaranteed reliability, and substantial computational gains. DeepSKA yields mathematically transparent representations that generalise across states, times, and output functions, and it integrates this structure with a small number of stochastic simulations to produce unbiased, provably convergent, and dramatically lower-variance estimates than classical Monte Carlo. We demonstrate these capabilities across nine SRNs, including nonlinear and non-mass-action models with up to ten species, where DeepSKA delivers accurate predictions and orders-of-magnitude efficiency improvements. This interpretable and reliable neural framework offers a principled foundation for developing analogous methods for other Markovian systems, including stochastic differential equations.
Authors: Xiaoyu Ma, Likun Zhang, Christopher K. Wikle
Abstract: Extreme weather events are widely studied in fields such as agriculture, ecology, and meteorology. The spatio-temporal co-occurrence of extreme events can strengthen or weaken under changing climate conditions. In this paper, we propose a novel approach to model spatio-temporal extremes by integrating climate indices via a conditional variational autoencoder (cXVAE). A convolutional neural network (CNN) is embedded in the decoder to convolve climatological indices with the spatial dependence within the latent space, thereby allowing the decoder to be dependent on the climate variables. There are three main contributions here. First, we demonstrate through extensive simulations that the proposed conditional XVAE accurately emulates spatial fields and recovers spatially and temporally varying extremal dependence with very low computational cost post training. Second, we provide a simple, scalable approach to detecting condition-driven shifts and whether the dependence structure is invariant to the conditioning variable. Third, when dependence is found to be condition-sensitive, the conditional XVAE supports counterfactual experiments allowing intervention on the climate covariate and propagating the associated change through the learned decoder to quantify differences in joint tail risk, co-occurrence ranges, and return metrics. To demonstrate the practical utility and performance of the model in real-world scenarios, we apply our method to analyze the monthly maximum Fire Weather Index (FWI) over eastern Australia from 2014 to 2024 conditioned on the El Ni\~{n}o/Southern Oscillation (ENSO) index.
Authors: Mehrab Hosain, Sabbir Alom Shuvo, Matthew Ogbe, Md Shah Jalal Mazumder, Yead Rahman, Md Azizul Hakim, Anukul Pandey
Abstract: The modern web stack, which is dominated by browser-based applications and API-first backends, now operates under an adversarial equilibrium where automated, AI-assisted attacks evolve continuously. Content Delivery Networks (CDNs) and edge computing place programmable defenses closest to users and bots, making them natural enforcement points for machine-learning (ML) driven inspection, throttling, and isolation. This survey synthesizes the landscape of AI-enhanced defenses deployed at the edge: (i) anomaly- and behavior-based Web Application Firewalls (WAFs) within broader Web Application and API Protection (WAAP), (ii) adaptive DDoS detection and mitigation, (iii) bot management that resists human-mimicry, and (iv) API discovery, positive security modeling, and encrypted-traffic anomaly analysis. We add a systematic survey method, a threat taxonomy mapped to edge-observable signals, evaluation metrics, deployment playbooks, and governance guidance. We conclude with a research agenda spanning XAI, adversarial robustness, and autonomous multi-agent defense. Our findings indicate that edge-centric AI measurably improves time-to-detect and time-to-mitigate while reducing data movement and enhancing compliance, yet introduces new risks around model abuse, poisoning, and governance.
Authors: Qiming Bao, Xiaoxuan Fu
Abstract: Large language models (LLMs) excel across many natural language tasks, yet their generalisation to structural perturbations in logical contexts remains poorly understood. We introduce a controlled evaluation framework that probes reasoning reliability through four targeted stress tests: (1) rule deletion, removing either redundant or essential rules from a multi-step inference chain; (2) contradictory evidence injection; (3) logic-preserving rewrites generated through several families of equivalence laws (contrapositive, double negation, implication, De Morgan, identity, and commutativity); and (4) multi-law equivalence stacking that introduces 2-5 simultaneous logical transformations. Across three representative model families: BERT, Qwen2, and LLaMA-like models. Our experiments reveal a strikingly consistent pattern: all models achieve perfect accuracy on the base tasks and remain fully generalise to redundant rule deletion and all equivalence-based rewrites (single or multi-law), but fail sharply under essential rule deletion (dropping to 25% accuracy) and collapse completely in the presence of explicit contradictions (0% accuracy). These results demonstrate that LLMs possess stable invariance to semantic-preserving logical transformations, yet remain fundamentally brittle to missing or conflicting evidence. Our framework provides a clean diagnostic tool for isolating such reasoning failure modes and highlights persistent gaps in the logical generalisation abilities of current LLMs.
Authors: Xianzong Wu, Xiaohong Li, Lili Quan, Qiang Hu
Abstract: Large language models(LLMs) are increasingly expanding their real-world applications across domains, e.g., question answering, autonomous driving, and automatic software development. Despite this achievement, LLMs, as data-driven systems, often make incorrect predictions, which can lead to potential losses in safety-critical scenarios. To address this issue and measure the confidence of model outputs, multiple uncertainty quantification(UQ) criteria have been proposed. However, even though important, there are limited tools to integrate these methods, hindering the practical usage of UQ methods and future research in this domain. To bridge this gap, in this paper, we introduce UncertaintyZoo, a unified toolkit that integrates 29 uncertainty quantification methods, covering five major categories under a standardized interface. Using UncertaintyZoo, we evaluate the usefulness of existing uncertainty quantification methods under the code vulnerability detection task on CodeBERT and ChatGLM3 models. The results demonstrate that UncertaintyZoo effectively reveals prediction uncertainty. The tool with a demonstration video is available on the project site https://github.com/Paddingbuta/UncertaintyZoo.
Authors: Gengze Zhou, Chongjian Ge, Hao Tan, Feng Liu, Yicong Hong
Abstract: Recent advances in autoregressive (AR) generative models have produced increasingly powerful systems for media synthesis. Among them, next-scale prediction has emerged as a popular paradigm, where models generate images in a coarse-to-fine manner. However, scale-wise AR models suffer from exposure bias, which undermines generation quality. We identify two primary causes of this issue: (1) train-test mismatch, where the model must rely on its own imperfect predictions during inference, and (2) imbalance in scale-wise learning difficulty, where certain scales exhibit disproportionately higher optimization complexity. Through a comprehensive analysis of training dynamics, we propose Self-Autoregressive Refinement (SAR) to address these limitations. SAR introduces a Stagger-Scale Rollout (SSR) mechanism that performs lightweight autoregressive rollouts to expose the model to its own intermediate predictions, thereby aligning train-test patterns, and a complementary Contrastive Student-Forcing Loss (CSFL) that provides adequate supervision for self-generated contexts to ensure stable training. Experimental results show that applying SAR to pretrained AR models consistently improves generation quality with minimal computational overhead. For instance, SAR yields a 5.2% FID reduction on FlexVAR-d16 trained on ImageNet 256 within 10 epochs (5 hours on 32xA100 GPUs). Given its efficiency, scalability, and effectiveness, we expect SAR to serve as a reliable post-training method for visual autoregressive generation.
Authors: Lucas R. Mareque, Ricardo L. Armentano, Leandro J. Cymberknop
Abstract: Preparticipation cardiovascular examination (PPCE) aims to prevent sudden cardiac death (SCD) by identifying athletes with structural or electrical cardiac abnormalities. Anthropometric measurements, such as waist circumference, limb lengths, and torso proportions to detect Marfan syndrome, can indicate elevated cardiovascular risk. Traditional manual methods are labor-intensive, operator-dependent, and challenging to scale. We present a fully automated deep-learning approach to estimate five key anthropometric measurements from 2D synthetic human body images. Using a dataset of 100,000 images derived from 3D body meshes, we trained and evaluated VGG19, ResNet50, and DenseNet121 with fully connected layers for regression. All models achieved sub-centimeter accuracy, with ResNet50 performing best, achieving a mean MAE of 0.668 cm across all measurements. Our results demonstrate that deep learning can deliver accurate anthropometric data at scale, offering a practical tool to complement athlete screening protocols. Future work will validate the models on real-world images to extend applicability.
Authors: Mara Sherlin Talento, Jordan Richards, Raphael Huser, Hernando Ombao
Abstract: We develop a novel characterization of extremal dependence between two cortical regions of the brain when its signals display extremely large amplitudes. We show that connectivity in the tails of the distribution reveals unique features of extreme events (e.g., seizures) that can help to identify their occurrence. Numerous studies have established that connectivity-based features are effective for discriminating brain states. Here, we demonstrate the advantage of the proposed approach: that tail connectivity provides additional discriminatory power, enabling more accurate identification of extreme-related events and improved seizure risk management. Common approaches in tail dependence modeling use pairwise summary measures or parametric models. However, these approaches do not identify channels that drive the maximal tail dependence between two groups of signals -- an information that is useful when analyzing electroencephalography of epileptic patients where specific channels are responsible for seizure occurrences. A familiar approach in traditional signal processing is canonical correlation, which we extend to the tails to develop a visualization of extremal channel-contributions. Through the tail pairwise dependence matrix (TPDM), we develop a computationally-efficient estimator for our canonical tail dependence measure. Our method is then used for accurate frequency-based soft clustering of neonates, distinguishing those with seizures from those without.
Authors: Stella Brown, Nicolas Preisig, Autumn Davis, Brian Hutchinson, Filip Jagodzinski
Abstract: Understanding how protein mutations affect protein structure is essential for advancements in computational biology and bioinformatics. We introduce PRIMRose, a novel approach that predicts energy values for each residue given a mutated protein sequence. Unlike previous models that assess global energy shifts, our method analyzes the localized energetic impact of double amino acid insertions or deletions (InDels) at the individual residue level, enabling residue-specific insights into structural and functional disruption. We implement a Convolutional Neural Network architecture to predict the energy changes of each residue in a protein mutation. We train our model on datasets constructed from nine proteins, grouped into three categories: one set with exhaustive double InDel mutations, another with approximately 145k randomly sampled double InDel mutations, and a third with approximately 80k randomly sampled double InDel mutations. Our model achieves high predictive accuracy across a range of energy metrics as calculated by the Rosetta molecular modeling suite and reveals localized patterns that influence model performance, such as solvent accessibility and secondary structure context. This per-residue analysis offers new insights into the mutational tolerance of specific regions within proteins and provides higher interpretable and biologically meaningful predictions of InDels' effects.
Authors: Mohammed Wattad, Tamir Shor, Alex Bronstein
Abstract: Recent work has established learned k-space acquisition patterns as a promising direction for improving reconstruction quality in accelerated Magnetic Resonance Imaging (MRI). Despite encouraging results, most existing research focuses on acquisition patterns optimized for a single dataset or modality, with limited consideration of their transferability across imaging domains. In this work, we demonstrate that the benefits of learned k-space sampling can extend beyond the training domain, enabling superior reconstruction performance under domain shifts. Our study presents two main contributions. First, through systematic evaluation across datasets and acquisition paradigms, we show that models trained with learned sampling patterns exhibitimproved generalization under cross-domain settings. Second, we propose a novel method that enhances domain robustness by introducing acquisition uncertainty during training-stochastically perturbing k-space trajectories to simulate variability across scanners and imaging conditions. Our results highlight the importance of treating kspace trajectory design not merely as an acceleration mechanism, but as an active degree of freedom for improving domain generalization in MRI reconstruction.
Authors: Sayan Das (IIIT Delhi), Arghadip Biswas (Jadavpur University)
Abstract: Brain tumors pose a significant threat to human life, therefore it is very much necessary to detect them accurately in the early stages for better diagnosis and treatment. Brain tumors can be detected by the radiologist manually from the MRI scan images of the patients. However, the incidence of brain tumors has risen amongst children and adolescents in recent years, resulting in a substantial volume of data, as a result, it is time-consuming and difficult to detect manually. With the emergence of Artificial intelligence in the modern world and its vast application in the medical field, we can make an approach to the CAD (Computer Aided Diagnosis) system for the early detection of Brain tumors automatically. All the existing models for this task are not completely generalized and perform poorly on the validation data. So, we have proposed two novel Deep Learning Architectures - (a) SAETCN (Self-Attention Enhancement Tumor Classification Network) for the classification of different kinds of brain tumors. We have achieved an accuracy of 99.38% on the validation dataset making it one of the few Novel Deep learning-based architecture that is capable of detecting brain tumors accurately. We have trained the model on the dataset, which contains images of 3 types of tumors (glioma, meningioma, and pituitary tumors) and non-tumor cases. and (b) SAS-Net (Self-Attentive Segmentation Network) for the accurate segmentation of brain tumors. We have achieved an overall pixel accuracy of 99.23%.
Authors: A. M. H. H. Alahakoon, Hassaan Saadat, Darshana Jayasinghe, Sri Parameswaran
Abstract: Deep Neural Networks (DNNs) rely heavily on dense arithmetic operations, motivating the use of Approximate Multipliers (AxMs) to reduce energy consumption in hardware accelerators. However, a rigorous mathematical characterization of how AxMs error distributions influence DNN accuracy remains underdeveloped. This work presents an analytical framework that connects the statistical error moments of an AxM to the induced distortion in General Matrix Multiplication (GEMM). Using the Frobenius norm of the resulting error matrix, we derive a closed form expression for practical DNN dimensions that demonstrates the distortion is predominantly governed by the multiplier mean error (bias). To evaluate this model in realistic settings, we incorporate controlled error injection into GEMM and convolution layers and examine its effect on ImageNet scale networks. The predicted distortion correlates strongly with the observed accuracy degradation, and an error configurable AxM case study implemented on an FPGA further confirms the analytical trends. By providing a lightweight alternative to behavioral or hardware level simulations, this framework enables rapid estimation of AxM impact on DNN inference quality.
Authors: Peiyao Cai, Chengyu Cui, Felipe Maia Polo, Seamus Somerstep, Leshem Choshen, Mikhail Yurochkin, Moulinath Banerjee, Yuekai Sun, Kean Ming Tan, Gongjun Xu
Abstract: We propose a statistical framework built on latent variable modeling for scaling laws of large language models (LLMs). Our work is motivated by the rapid emergence of numerous new LLM families with distinct architectures and training strategies, evaluated on an increasing number of benchmarks. This heterogeneity makes a single global scaling curve inadequate for capturing how performance varies across families and benchmarks. To address this, we propose a latent variable modeling framework in which each LLM family is associated with a latent variable that captures the common underlying features in that family. An LLM's performance on different benchmarks is then driven by its latent skills, which are jointly determined by the latent variable and the model's own observable features. We develop an estimation procedure for this latent variable model and establish its statistical properties. We also design efficient numerical algorithms that support estimation and various downstream tasks. Empirically, we evaluate the approach on 12 widely used benchmarks from the Open LLM Leaderboard (v1/v2).
Authors: Fariza Dahes
Abstract: This study presents a validation and extension of a recent methodological framework for medical image classification. While an improved ConvNeXt Tiny architecture, integrating Global Average and Max Pooling fusion (GAGM), lightweight channel attention (SEVector), and Feature Smoothing Loss (FSL), demonstrated promising results on Alzheimer MRI under CPU friendly conditions, our work investigates its transposability to mammography classification. Using a Kaggle dataset that consolidates INbreast, MIAS, and DDSM mammography collections, we compare a baseline CNN, ConvNeXt Tiny, and InceptionV3 backbones enriched with GAGM and SEVector modules. Results confirm the effectiveness of GAGM and SEVector in enhancing feature discriminability and reducing false negatives, particularly for malignant cases. In our experiments, however, the Feature Smoothing Loss did not yield measurable improvements under mammography classification conditions, suggesting that its effectiveness may depend on specific architectural and computational assumptions. Beyond validation, our contribution extends the original framework through multi metric evaluation (macro F1, per class recall variance, ROC/AUC), feature interpretability analysis (Grad CAM), and the development of an interactive dashboard for clinical exploration. As a perspective, we highlight the need to explore alternative approaches to improve intra class compactness and inter class separability, with the specific goal of enhancing the distinction between malignant and benign cases in mammography classification.
Authors: Kaichen Shen, Wei Zhu
Abstract: We present latent nonlinear denoising score matching (LNDSM), a novel training objective for score-based generative models that integrates nonlinear forward dynamics with the VAE-based latent SGM framework. This combination is achieved by reformulating the cross-entropy term using the approximate Gaussian transition induced by the Euler-Maruyama scheme. To ensure numerical stability, we identify and remove two zero-mean but variance exploding terms arising from small time steps. Experiments on variants of the MNIST dataset demonstrate that the proposed method achieves faster synthesis and enhanced learning of inherently structured distributions. Compared to benchmark structure-agnostic latent SGMs, LNDSM consistently attains superior sample quality and variability.
Authors: Zaniar Ahmadi, Fr\'ed\'eric Godin
Abstract: This paper investigates the deep hedging framework, based on reinforcement learning (RL), for the dynamic hedging of swaptions, contrasting its performance with traditional sensitivity-based rho-hedging. We design agents under three distinct objective functions (mean squared error, downside risk, and Conditional Value-at-Risk) to capture alternative risk preferences and evaluate how these objectives shape hedging styles. Relying on a three-factor arbitrage-free dynamic Nelson-Siegel model for our simulation experiments, our findings show that near-optimal hedging effectiveness is achieved when using two swaps as hedging instruments. Deep hedging strategies dynamically adapt the hedging portfolio's exposure to risk factors across states of the market. In our experiments, their out-performance over rho-hedging strategies persists even in the presence some of model misspecification. These results highlight RL's potential to deliver more efficient and resilient swaption hedging strategies.
Authors: Achmad Ardani Prasha, Clavino Ourizqi Rachmadi, Muhamad Fauzan Ibnu Syahlan, Naufal Rahfi Anugerah, Nanda Garin Raditya, Putri Amelia, Sabrina Laila Mutiara, Hilman Syachr Ramadhan
Abstract: Strong gravitational lensing can reveal the influence of dark-matter substructure in galaxies, but analyzing these effects from noisy, low-resolution images poses a significant challenge. In this work, we propose a masked autoencoder (MAE) pretraining strategy on simulated strong-lensing images from the DeepLense ML4SCI benchmark to learn generalizable representations for two downstream tasks: (i) classifying the underlying dark matter model (cold dark matter, axion-like, or no substructure) and (ii) enhancing low-resolution lensed images via super-resolution. We pretrain a Vision Transformer encoder using a masked image modeling objective, then fine-tune the encoder separately for each task. Our results show that MAE pretraining, when combined with appropriate mask ratio tuning, yields a shared encoder that matches or exceeds a ViT trained from scratch. Specifically, at a 90% mask ratio, the fine-tuned classifier achieves macro AUC of 0.968 and accuracy of 88.65%, compared to the scratch baseline (AUC 0.957, accuracy 82.46%). For super-resolution (16x16 to 64x64), the MAE-pretrained model reconstructs images with PSNR ~33 dB and SSIM 0.961, modestly improving over scratch training. We ablate the MAE mask ratio, revealing a consistent trade-off: higher mask ratios improve classification but slightly degrade reconstruction fidelity. Our findings demonstrate that MAE pretraining on physics-rich simulations provides a flexible, reusable encoder for multiple strong-lensing analysis tasks.
Authors: Wei-Bin Kou, Guangxu Zhu, Bingyang Cheng, Chen Zhang, Yik-Chung Wu, Jianping Wang
Abstract: Federated Learning (FL) enables collaborative training of autonomous driving (AD) models across distributed vehicles while preserving data privacy. However, FL encounters critical challenges such as poor generalization and slow convergence due to non-independent and identically distributed (non-IID) data from diverse driving environments. To overcome these obstacles, we introduce Federated Deep Supervision and Regularization (FedDSR), a paradigm that incorporates multi-access intermediate layer supervision and regularization within federated AD system. Specifically, FedDSR comprises following integral strategies: (I) to select multiple intermediate layers based on predefined architecture-agnostic standards. (II) to compute mutual information (MI) and negative entropy (NE) on those selected layers to serve as intermediate loss and regularizer. These terms are integrated into the output-layer loss to form a unified optimization objective, enabling comprehensive optimization across the network hierarchy. (III) to aggregate models from vehicles trained based on aforementioned rules of (I) and (II) to generate the global model on central server. By guiding and penalizing the learning of feature representations at intermediate stages, FedDSR enhances the model generalization and accelerates model convergence for federated AD. We then take the semantic segmentation task as an example to assess FedDSR and apply FedDSR to multiple model architectures and FL algorithms. Extensive experiments demonstrate that FedDSR achieves up to 8.93% improvement in mIoU and 28.57% reduction in training rounds, compared to other FL baselines, making it highly suitable for practical deployment in federated AD ecosystems.
Authors: Karthik Prabhakar
Abstract: Modern machine learning training is increasingly bottlenecked by data I/O rather than compute. GPUs often sit idle at below 50% utilization waiting for data. This paper presents a machine learning approach to predict I/O performance and recommend optimal storage configurations for ML training pipelines. We collected 141 observations through systematic benchmarking across different storage backends (NVMe SSD, network-attached storage, in-memory filesystems), data formats, and access patterns, covering both low-level I/O operations and full training pipelines. After evaluating seven regression models and three classification approaches, XGBoost achieved the best performance with R-squared of 0.991, predicting I/O throughput within 11.8% error on average. Feature importance analysis revealed that throughput metrics and batch size are the primary performance drivers. This data-driven approach can reduce configuration time from days of trial-and-error to minutes of predictive recommendation. The methodology is reproducible and extensible to other resource management problems in ML systems. Code and data are available at https://github.com/knkarthik01/gpu_storage_ml_project
Authors: Seungyeon Jwa, Daechul Ahn, Reokyoung Kim, Dongyeop Kang, Jonghyun Choi
Abstract: Automatic evaluation with large language models, commonly known as LLM-as-a-judge, is now standard across reasoning and alignment tasks. Despite evaluating many samples in deployment, these evaluators typically (i) treat each case independently, missing the opportunity to accumulate experience, and (ii) rely on a single fixed prompt for all cases, neglecting the need for sample-specific evaluation criteria. We introduce Learning While Evaluating (LWE), a framework that allows evaluators to improve sequentially at inference time without requiring training or validation sets. LWE maintains an evolving meta-prompt that (i) produces sample-specific evaluation instructions and (ii) refines itself through self-generated feedback. Furthermore, we propose Selective LWE, which updates the meta-prompt only on self-inconsistent cases, focusing computation where it matters most. This selective approach retains the benefits of sequential learning while being far more cost-effective. Across two pairwise comparison benchmarks, Selective LWE outperforms strong baselines, empirically demonstrating that evaluators can improve during sequential testing with a simple selective update, learning most from the cases they struggle with.
Authors: Gyu Yeol Kim, Min-hwan Oh
Abstract: Adam is a widely used optimizer in neural network training due to its adaptive learning rate. However, because different data samples influence model updates to varying degrees, treating them equally can lead to inefficient convergence. To address this, a prior work proposed adapting the sampling distribution using a bandit framework to select samples adaptively. While promising, the bandit-based variant of Adam suffers from limited theoretical guarantees. In this paper, we introduce Adam with Combinatorial Bandit Sampling (AdamCB), which integrates combinatorial bandit techniques into Adam to resolve these issues. AdamCB is able to fully utilize feedback from multiple samples at once, enhancing both theoretical guarantees and practical performance. Our regret analysis shows that AdamCB achieves faster convergence than Adam-based methods including the previous bandit-based variant. Numerical experiments demonstrate that AdamCB consistently outperforms existing methods.
Authors: Gabriel Peyr\'e
Abstract: Several problems in machine learning are naturally expressed as the design and analysis of time-evolving probability distributions. This includes sampling via diffusion methods, optimizing the weights of neural networks, and analyzing the evolution of token distributions across layers of large language models. While the targeted applications differ (samples, weights, tokens), their mathematical descriptions share a common structure. A key idea is to switch from the Eulerian representation of densities to their Lagrangian counterpart through vector fields that advect particles. This dual view introduces challenges, notably the non-uniqueness of Lagrangian vector fields, but also opportunities to craft density evolutions and flows with favorable properties in terms of regularity, stability, and computational tractability. This survey presents an overview of these methods, with emphasis on two complementary approaches: diffusion methods, which rely on stochastic interpolation processes and underpin modern generative AI, and optimal transport, which defines interpolation by minimizing displacement cost. We illustrate how both approaches appear in applications ranging from sampling, neural network optimization, to modeling the dynamics of transformers for large language models.
Authors: Jiong Yang
Abstract: Battery safety is paramount for electric vehicles. Early fault diagnosis remains a challenge due to the subtle nature of anomalies and the interference of dynamic operating noise. Existing data-driven methods often suffer from "physical blindness" leading to missed detections or false alarms. To address this, we propose a Physics-Aware Attention LSTM Autoencoder (PA-ALSTM-AE). This novel framework explicitly integrates battery aging laws (mileage) into the deep learning pipeline through a multi-stage fusion mechanism. Specifically, an adaptive physical feature construction module selects mileage-sensitive features, and a physics-guided latent fusion module dynamically calibrates the memory cells of the LSTM based on the aging state. Extensive experiments on the large-scale Vloong real-world dataset demonstrate that the proposed method significantly outperforms state-of-the-art baselines. Notably, it improves the recall rate of early faults by over 3 times while maintaining high precision, offering a robust solution for industrial battery management systems.
Authors: Xiang Lin, Weixin Li, Shu Guo, Lihong Wang, Di Huang
Abstract: Pre-trained Vision-Language Models (VLMs), \textit{e.g.} CLIP, have become essential tools in multimodal transfer learning. However, fine-tuning VLMs in few-shot scenarios poses significant challenges in balancing task-specific adaptation and generalization in the obtained model. Meanwhile, current researches have predominantly focused on prompt-based adaptation methods, leaving adapter-based approaches underexplored and revealing notable performance gaps. To address these challenges, we introduce a novel Reconstruction-based Multimodal Adapter (RMAdapter), which leverages a dual-branch architecture. Unlike conventional single-branch adapters, RMAdapter consists of: (1) an adaptation branch that injects task-specific knowledge through parameter-efficient fine-tuning, and (2) a reconstruction branch that preserves general knowledge by reconstructing latent space features back into the original feature space. This design facilitates a dynamic balance between general and task-specific knowledge. Importantly, although RMAdapter introduces an additional reconstruction branch, it is carefully optimized to remain lightweight. By computing reconstruction loss locally at each layer and sharing projection modules, the overall computational overhead is kept minimal. A consistency constraint is also incorporated to better regulate the trade-off between discriminability and generalization. We comprehensively evaluate the effectiveness of RMAdapter on three representative tasks: generalization to new categories, generalization to new target datasets, and domain generalization. Without relying on data augmentation or duplicate prompt designs, our RMAdapter consistently outperforms state-of-the-art approaches across all evaluation metrics.
Authors: Matan Atad, Alexander W. Marka, Lisa Steinhelfer, Anna Curto-Vilalta, Yannik Leonhardt, Sarah C. Foreman, Anna-Sophia Walburga Dietrich, Robert Graf, Alexandra S. Gersing, Bjoern Menze, Daniel Rueckert, Jan S. Kirschke, Hendrik M\"oller
Abstract: Accurate segmentation of vertebral metastasis in CT is clinically important yet difficult to scale, as voxel-level annotations are scarce and both lytic and blastic lesions often resemble benign degenerative changes. We introduce a weakly supervised method trained solely on vertebra-level healthy/malignant labels, without any lesion masks. The method combines a Diffusion Autoencoder (DAE) that produces a classifier-guided healthy edit of each vertebra with pixel-wise difference maps that propose candidate lesion regions. To determine which regions truly reflect malignancy, we introduce Hide-and-Seek Attribution: each candidate is revealed in turn while all others are hidden, the edited image is projected back to the data manifold by the DAE, and a latent-space classifier quantifies the isolated malignant contribution of that component. High-scoring regions form the final lytic or blastic segmentation. On held-out radiologist annotations, we achieve strong blastic/lytic performance despite no mask supervision (F1: 0.91/0.85; Dice: 0.87/0.78), exceeding baselines (F1: 0.79/0.67; Dice: 0.74/0.55). These results show that vertebra-level labels can be transformed into reliable lesion masks, demonstrating that generative editing combined with selective occlusion supports accurate weakly supervised segmentation in CT.
Authors: Yulin Li, Haokun Gui, Ziyang Fan, Junjie Wang, Bin Kang, Bin Chen, Zhuotao Tian
Abstract: Recent advances in Video Large Language Models (VLLMs) have achieved remarkable video understanding capabilities, yet face critical efficiency bottlenecks due to quadratic computational growth with lengthy visual token sequences of long videos. While existing keyframe sampling methods can improve temporal modeling efficiency, additional computational cost is introduced before feature encoding, and the binary frame selection paradigm is found suboptimal. Therefore, in this work, we propose Dynamic Token compression via LLM-guided Keyframe prior (DyToK), a training-free paradigm that enables dynamic token compression by harnessing VLLMs' inherent attention mechanisms. Our analysis reveals that VLLM attention layers naturally encoding query-conditioned keyframe priors, by which DyToK dynamically adjusts per-frame token retention ratios, prioritizing semantically rich frames while suppressing redundancies. Extensive experiments demonstrate that DyToK achieves state-of-the-art efficiency-accuracy tradeoffs. DyToK shows plug-and-play compatibility with existing compression methods, such as VisionZip and FastV, attaining 4.3x faster inference while preserving accuracy across multiple VLLMs, such as LLaVA-OneVision and Qwen2.5-VL. Code is available at https://github.com/yu-lin-li/DyToK .
Authors: Wenjie Zhang, Yun Lin, Chun Fung Amos Kwok, Xiwen Teoh, Xiaofei Xie, Frank Liauw, Hongyu Zhang, Jin Song Dong
Abstract: Detecting the anomalies of web applications, important infrastructures for running modern companies and governments, is crucial for providing reliable web services. Many modern web applications operate on web APIs (e.g., RESTful, SOAP, and WebSockets), their exposure invites intended attacks or unintended illegal visits, causing abnormal system behaviors. However, such anomalies can share very similar logs with normal logs, missing crucial information (which could be in database) for log discrimination. Further, log instances can be also noisy, which can further mislead the state-of-the-art log learning solutions to learn spurious correlation, resulting superficial models and rules for anomaly detection. In this work, we propose MINES which infers explainable API invariants for anomaly detection from the schema level instead of detailed raw log instances, which can (1) significantly discriminate noise in logs to identify precise normalities and (2) detect abnormal behaviors beyond the instrumented logs. Technically, MINES (1) converts API signatures into table schema to enhance the original database shema; and (2) infers the potential database constraints on the enhanced database schema to capture the potential relationships between APIs and database tables. MINES uses LLM for extracting potential relationship based on two given table structures; and use normal log instances to reject and accept LLM-generated invariants. Finally, MINES translates the inferred constraints into invariants to generate Python code for verifying the runtime logs. We extensively evaluate MINES on web-tamper attacks on the benchmarks of TrainTicket, NiceFish, Gitea, Mastodon, and NextCloud against baselines such as LogRobust, LogFormer, and WebNorm. The results show that MINES achieves high recall for the anomalies while introducing almost zero false positives, indicating a new state-of-the-art.
Authors: Rushiraj Gadhvi, Sandeep Manjanna
Abstract: For centuries, khalasi have skillfully harnessed ocean currents to navigate vast waters with minimal effort. Emulating this intuition in autonomous systems remains a significant challenge, particularly for Autonomous Surface Vehicles tasked with long duration missions under strict energy budgets. In this work, we present a learning-based approach for energy-efficient surface vehicle navigation in vortical flow fields, where partial observability often undermines traditional path-planning methods. We present an end to end reinforcement learning framework based on Soft Actor Critic that learns flow-aware navigation policies using only local velocity measurements. Through extensive evaluation across diverse and dynamically rich scenarios, our method demonstrates substantial energy savings and robust generalization to previously unseen flow conditions, offering a promising path toward long term autonomy in ocean environments. The navigation paths generated by our proposed approach show an improvement in energy conservation 30 to 50 percent compared to the existing state of the art techniques.
Authors: Nabil Alami, Jad Zakharia, Souhaib Ben Taieb
Abstract: Access to multiple predictive models trained for the same task, whether in regression or classification, is increasingly common in many applications. Aggregating their predictive uncertainties to produce reliable and efficient uncertainty quantification is therefore a critical but still underexplored challenge, especially within the framework of conformal prediction (CP). While CP methods can generate individual prediction sets from each model, combining them into a single, more informative set remains a challenging problem. To address this, we propose SACP (Symmetric Aggregated Conformal Prediction), a novel method that aggregates nonconformity scores from multiple predictors. SACP transforms these scores into e-values and combines them using any symmetric aggregation function. This flexible design enables a robust, data-driven framework for selecting aggregation strategies that yield sharper prediction sets. We also provide theoretical insights that help justify the validity and performance of the SACP approach. Extensive experiments on diverse datasets show that SACP consistently improves efficiency and often outperforms state-of-the-art model aggregation baselines.
Authors: Enrico Camporeale
Abstract: The challenge of \textbf{imbalanced regression} arises when standard Empirical Risk Minimization (ERM) biases models toward high-frequency regions of the data distribution, causing severe degradation on rare but high-impact ``tail'' events. Existing strategies uch as loss re-weighting or synthetic over-sampling often introduce noise, distort the underlying distribution, or add substantial algorithmic complexity. We introduce \textbf{PARIS} (Pruning Algorithm via the Representer theorem for Imbalanced Scenarios), a principled framework that mitigates imbalance by \emph{optimizing the training set itself}. PARIS leverages the representer theorem for neural networks to compute a \textbf{closed-form representer deletion residual}, which quantifies the exact change in validation loss caused by removing a single training point \emph{without retraining}. Combined with an efficient Cholesky rank-one downdating scheme, PARIS performs fast, iterative pruning that eliminates uninformative or performance-degrading samples. We use a real-world space weather example, where PARIS reduces the training set by up to 75\% while preserving or improving overall RMSE, outperforming re-weighting, synthetic oversampling, and boosting baselines. Our results demonstrate that representer-guided dataset pruning is a powerful, interpretable, and computationally efficient approach to rare-event regression.
Authors: Ilia Larchenko, Gleb Zarin, Akash Karnatak
Abstract: We present a vision-action policy that won 1st place in the 2025 BEHAVIOR Challenge - a large-scale benchmark featuring 50 diverse long-horizon household tasks in photo-realistic simulation, requiring bimanual manipulation, navigation, and context-aware decision making. Building on the Pi0.5 architecture, we introduce several innovations. Our primary contribution is correlated noise for flow matching, which improves training efficiency and enables correlation-aware inpainting for smooth action sequences. We also apply learnable mixed-layer attention and System 2 stage tracking for ambiguity resolution. Training employs multi-sample flow matching to reduce variance, while inference uses action compression and challenge-specific correction rules. Our approach achieves 26% q-score across all 50 tasks on both public and private leaderboards.
Authors: Denis Belomestny, Alexey Naumov, Sergey Samsonov
Abstract: Inverse reinforcement learning aims to infer the reward function that explains expert behavior observed through trajectories of state--action pairs. A long-standing difficulty in classical IRL is the non-uniqueness of the recovered reward: many reward functions can induce the same optimal policy, rendering the inverse problem ill-posed. In this paper, we develop a statistical framework for Inverse Entropy-regularized Reinforcement Learning that resolves this ambiguity by combining entropy regularization with a least-squares reconstruction of the reward from the soft Bellman residual. This combination yields a unique and well-defined so-called least-squares reward consistent with the expert policy. We model the expert demonstrations as a Markov chain with the invariant distribution defined by an unknown expert policy $\pi^\star$ and estimate the policy by a penalized maximum-likelihood procedure over a class of conditional distributions on the action space. We establish high-probability bounds for the excess Kullback--Leibler divergence between the estimated policy and the expert policy, accounting for statistical complexity through covering numbers of the policy class. These results lead to non-asymptotic minimax optimal convergence rates for the least-squares reward function, revealing the interplay between smoothing (entropy regularization), model complexity, and sample size. Our analysis bridges the gap between behavior cloning, inverse reinforcement learning, and modern statistical learning theory.
Authors: Jitendra K Tugnait
Abstract: Estimation of differences in conditional independence graphs (CIGs) of two time series Gaussian graphical models (TSGGMs) is investigated where the two TSGGMs are known to have similar structure. The TSGGM structure is encoded in the inverse power spectral density (IPSD) of the time series. In several existing works, one is interested in estimating the difference in two precision matrices to characterize underlying changes in conditional dependencies of two sets of data consisting of independent and identically distributed (i.i.d.) observations. In this paper we consider estimation of the difference in two IPSDs to characterize the underlying changes in conditional dependencies of two sets of time-dependent data. Our approach accounts for data time dependencies unlike past work. We analyze a penalized D-trace loss function approach in the frequency domain for differential graph learning, using Wirtinger calculus. We consider both convex (group lasso) and non-convex (log-sum and SCAD group penalties) penalty/regularization functions. An alternating direction method of multipliers (ADMM) algorithm is presented to optimize the objective function. We establish sufficient conditions in a high-dimensional setting for consistency (convergence of the inverse power spectral density to true value in the Frobenius norm) and graph recovery. Both synthetic and real data examples are presented in support of the proposed approaches. In synthetic data examples, our log-sum-penalized differential time-series graph estimator significantly outperformed our lasso based differential time-series graph estimator which, in turn, significantly outperformed an existing lasso-penalized i.i.d. modeling approach, with $F_1$ score as the performance metric.
Authors: Shuo Liu, Wenliang Liu, Wei Xiao, Calin A. Belta
Abstract: Control Barrier Functions (CBFs) have emerged as a powerful tool for enforcing safety in optimization-based controllers, and their integration with Signal Temporal Logic (STL) has enabled the specification-driven synthesis of complex robotic behaviors. However, existing CBF-STL approaches typically rely on fixed hyperparameters and myopic, per-time step optimization, which can lead to overly conservative behavior, infeasibility near tight input limits, and difficulty satisfying long-horizon STL tasks. To address these limitations, we propose a feasibility-aware learning framework that embeds trainable, time-varying High Order Control Barrier Functions (HOCBFs) into a differentiable Quadratic Program (dQP). Our approach provides a systematic procedure for constructing time-varying HOCBF constraints for a broad fragment of STL and introduces a unified robustness measure that jointly captures STL satisfaction, QP feasibility, and control-bound compliance. Three neural networks-InitNet, RefNet, and an extended BarrierNet-collaborate to generate reference inputs and adapt constraint-related hyperparameters automatically over time and across initial conditions, reducing conservativeness while maximizing robustness. The resulting controller achieves STL satisfaction with strictly feasible dQPs and requires no manual tuning. Simulation results demonstrate that the proposed framework maintains high STL robustness under tight input bounds and significantly outperforms fixed-parameter and non-adaptive baselines in complex environments.
Authors: Laurentius Valdy, Richard D. Paul, Alessio Quercia, Zhuo Cao, Xuan Zhao, Hanno Scharr, Arya Bangun
Abstract: Accurate multi-slice reconstruction from limited measurement data is crucial to speed up the acquisition process in medical and scientific imaging. However, it remains challenging due to the ill-posed nature of the problem and the high computational and memory demands. We propose a framework that addresses these challenges by integrating partitioned diffusion priors with physics-based constraints. By doing so, we substantially reduce memory usage per GPU while preserving high reconstruction quality, outperforming both physics-only and full multi-slice reconstruction baselines for different modalities, namely Magnetic Resonance Imaging (MRI) and four-dimensional Scanning Transmission Electron Microscopy (4D-STEM). Additionally, we show that the proposed method improves in-distribution accuracy as well as strong generalization to out-of-distribution datasets.
Authors: Yuemin Wang, Ian Stavness
Abstract: This paper proposes a novel self-supervised learning method for semantic segmentation using selective masking image reconstruction as the pretraining task. Our proposed method replaces the random masking augmentation used in most masked image modelling pretraining methods. The proposed selective masking method selectively masks image patches with the highest reconstruction loss by breaking the image reconstruction pretraining into iterative steps to leverage the trained model's knowledge. We show on two general datasets (Pascal VOC and Cityscapes) and two weed segmentation datasets (Nassar 2020 and Sugarbeets 2016) that our proposed selective masking method outperforms the traditional random masking method and supervised ImageNet pretraining on downstream segmentation accuracy by 2.9% for general datasets and 2.5% for weed segmentation datasets. Furthermore, we found that our selective masking method significantly improves accuracy for the lowest-performing classes. Lastly, we show that using the same pretraining and downstream dataset yields the best result for low-budget self-supervised pretraining. Our proposed Selective Masking Image Reconstruction method provides an effective and practical solution to improve end-to-end semantic segmentation workflows, especially for scenarios that require limited model capacity to meet inference speed and computational resource requirements.
Authors: Eli J. Laird, Corey Clark
Abstract: World models enable agents to plan within imagined environments by predicting future states conditioned on past observations and actions. However, their ability to plan over long horizons is limited by the effective memory span of the backbone architecture. This limitation leads to perceptual drift in long rollouts, hindering the model's capacity to perform loop closures within imagined trajectories. In this work, we investigate the effective memory span of transformer-based world models through an analysis of several memory augmentation mechanisms. We introduce a taxonomy that distinguishes between memory encoding and memory injection mechanisms, motivating their roles in extending the world model's memory through the lens of residual stream dynamics. Using a state recall evaluation task, we measure the memory recall of each mechanism and analyze its respective trade-offs. Our findings show that memory mechanisms improve the effective memory span in vision transformers and provide a path to completing loop closures within a world model's imagination.
Authors: Saeid Ghafouri, Yuming Ding, Katerine Diaz Chito, Jes\'us Martinez del Rinc\'on, Niamh O'Connell, Hans Vandierendonck
Abstract: Cost-effective and scalable video analytics are essential for precision livestock monitoring, where high-resolution footage and near-real-time monitoring needs from commercial farms generates substantial computational workloads. This paper presents a comprehensive case study on optimizing a poultry welfare monitoring system through system-level improvements across detection, tracking, clustering, and behavioral analysis modules. We introduce a set of optimizations, including multi-level parallelization, Optimizing code with substituting CPU code with GPU-accelerated code, vectorized clustering, and memory-efficient post-processing. Evaluated on real-world farm video footage, these changes deliver up to a 2x speedup across pipelines without compromising model accuracy. Our findings highlight practical strategies for building high-throughput, low-latency video inference systems that reduce infrastructure demands in agricultural and smart sensing deployments as well as other large-scale video analytics applications.
Authors: Zahra Lotfi, Mostafa Lotfi
Abstract: Among the various types of cyberattacks, identifying zero-day attacks is problematic because they are unknown to security systems as their pattern and characteristics do not match known blacklisted attacks. There are many Machine Learning (ML) models designed to analyze and detect network attacks, especially using supervised models. However, these models are designed to classify samples (normal and attacks) based on the patterns they learn during the training phase, so they perform inefficiently on unseen attacks. This research addresses this issue by evaluating five different supervised models to assess their performance and execution time in predicting zero-day attacks and find out which model performs accurately and quickly. The goal is to improve the performance of these supervised models by not only proposing a framework that applies grid search, dimensionality reduction and oversampling methods to overcome the imbalance problem, but also comparing the effectiveness of oversampling on ml model metrics, in particular the accuracy. To emulate attack detection in real life, this research applies a highly imbalanced data set and only exposes the classifiers to zero-day attacks during the testing phase, so the models are not trained to flag the zero-day attacks. Our results show that Random Forest (RF) performs best under both oversampling and non-oversampling conditions, this increased effectiveness comes at the cost of longer processing times. Therefore, we selected XG Boost (XGB) as the top model due to its fast and highly accurate performance in detecting zero-day attacks.
Authors: Josep M. Rocafort, Shaolin Su, Javier Vazquez-Corral, Alexandra Gomez-Villa
Abstract: Recent image Super-Resolution (SR) models are achieving impressive effects in reconstructing details and delivering visually pleasant outputs. However, the overpowering generative ability can sometimes hallucinate and thus change the image content despite gaining high visual quality. This type of high-level change can be easily identified by humans yet not well-studied in existing low-level image quality metrics. In this paper, we establish the importance of measuring high-level fidelity for SR models as a complementary criterion to reveal the reliability of generative SR models. We construct the first annotated dataset with fidelity scores from different SR models, and evaluate how state-of-the-art (SOTA) SR models actually perform in preserving high-level fidelity. Based on the dataset, we then analyze how existing image quality metrics correlate with fidelity measurement, and further show that this high-level task can be better addressed by foundation models. Finally, by fine-tuning SR models based on our fidelity feedback, we show that both semantic fidelity and perceptual quality can be improved, demonstrating the potential value of our proposed criteria, both in model evaluation and optimization. We will release the dataset, code, and models upon acceptance.
Authors: Min Jae Song, Kameron Shahabi
Abstract: We introduce ideal attribution mechanisms, a formal abstraction for reasoning about attribution decisions over strings. At the core of this abstraction lies the ledger, an append-only log of the prompt-response interaction history between a model and its user. Each mechanism produces deterministic decisions based on the ledger and an explicit selection criterion, making it well-suited to serve as a ground truth for attribution. We frame the design goal of watermarking schemes as faithful representation of ideal attribution mechanisms. This novel perspective brings conceptual clarity, replacing piecemeal probabilistic statements with a unified language for stating the guarantees of each scheme. It also enables precise reasoning about desiderata for future watermarking schemes, even when no current construction achieves them, since the ideal functionalities are specified first. In this way, the framework provides a roadmap that clarifies which guarantees are attainable in an idealized setting and worth pursuing in practice.
Authors: Adnan Munir, Shujaat Khan
Abstract: Medical image segmentation plays a pivotal role in automated diagnostic and treatment planning systems. In this work, we present DAUNet, a novel lightweight UNet variant that integrates Deformable V2 Convolutions and Parameter-Free Attention (SimAM) to improve spatial adaptability and context-aware feature fusion without increasing model complexity. DAUNet's bottleneck employs dynamic deformable kernels to handle geometric variations, while the decoder and skip pathways are enhanced using SimAM attention modules for saliency-aware refinement. Extensive evaluations on two challenging datasets, FH-PS-AoP (fetal head and pubic symphysis ultrasound) and FUMPE (CT-based pulmonary embolism detection), demonstrate that DAUNet outperforms state-of-the-art models in Dice score, HD95, and ASD, while maintaining superior parameter efficiency. Ablation studies highlight the individual contributions of deformable convolutions and SimAM attention. DAUNet's robustness to missing context and low-contrast regions establishes its suitability for deployment in real-time and resource-constrained clinical environments.
Authors: Bo Gao, Jingcheng Tong, Xingsheng Chen, Han Yu, Zichen Li
Abstract: Detecting small objects in UAV remote sensing images and identifying surface defects in industrial inspection remain difficult tasks. These applications face common obstacles: features are sparse and weak, backgrounds are cluttered, and object scales vary dramatically. Current transformer-based detectors, while powerful, struggle with three critical issues. First, features degrade severely as networks downsample progressively. Second, spatial convolutions cannot capture long-range dependencies effectively. Third, standard upsampling methods inflate feature maps unnecessarily. We introduce DFIR-DETR to tackle these problems through dynamic feature aggregation combined with frequency-domain processing. Our architecture builds on three novel components. The DCFA module uses dynamic K-sparse attention, cutting complexity from O(N2) down to O(NK), and employs spatial gated linear units for better nonlinear modeling. The DFPN module applies amplitude-normalized upsampling to prevent feature inflation and uses dual-path shuffle convolution to retain spatial details across scales. The FIRC3 module operates in the frequency domain, achieving global receptive fields without sacrificing efficiency. We tested our method extensively on NEU-DET and VisDrone datasets. Results show mAP50 scores of 92.9% and 51.6% respectively-both state-of-the-art. The model stays lightweight with just 11.7M parameters and 41.2 GFLOPs. Strong performance across two very different domains confirms that DFIR-DETR generalizes well and works effectively in resource-limited settings for cross-scene small object detection.
Authors: Yunzhe Li, Jianan Wang, Hongzi Zhu, James Lin, Shan Chang, Minyi Guo
Abstract: Large Language Models (LLMs) have become foundational components in a wide range of applications, including natural language understanding and generation, embodied intelligence, and scientific discovery. As their computational requirements continue to grow, these models are increasingly deployed as cloud-based services, allowing users to access powerful LLMs via the Internet. However, this deployment model introduces a new class of threat: denial-of-service (DoS) attacks via unbounded reasoning, where adversaries craft specially designed inputs that cause the model to enter excessively long or infinite generation loops. These attacks can exhaust backend compute resources, degrading or denying service to legitimate users. To mitigate such risks, many LLM providers adopt a closed-source, black-box setting to obscure model internals. In this paper, we propose ThinkTrap, a novel input-space optimization framework for DoS attacks against LLM services even in black-box environments. The core idea of ThinkTrap is to first map discrete tokens into a continuous embedding space, then undertake efficient black-box optimization in a low-dimensional subspace exploiting input sparsity. The goal of this optimization is to identify adversarial prompts that induce extended or non-terminating generation across several state-of-the-art LLMs, achieving DoS with minimal token overhead. We evaluate the proposed attack across multiple commercial, closed-source LLM services. Our results demonstrate that, even far under the restrictive request frequency limits commonly enforced by these platforms, typically capped at ten requests per minute (10 RPM), the attack can degrade service throughput to as low as 1% of its original capacity, and in some cases, induce complete service failure.
Authors: Miguel Ingram, Arthur Joseph Merritt III
Abstract: Responding to Hodel et al.'s (2024) call for a formal definition of task relatedness in re-arc, we present the first 9-category taxonomy of all 400 tasks, validated at 97.5% accuracy via rule-based code analysis. We prove the taxonomy's visual coherence by training a CNN on raw grid pixels (95.24% accuracy on S3, 36.25% overall, 3.3x chance), then apply the taxonomy diagnostically to the original ARC-AGI-2 test set. Our curriculum analysis reveals 35.3% of tasks exhibit low neural affinity for Transformers--a distributional bias mirroring ARC-AGI-2. To probe this misalignment, we fine-tuned a 1.7M-parameter Transformer across 302 tasks, revealing a profound Compositional Gap: 210 of 302 tasks (69.5%) achieve >80% cell accuracy (local patterns) but <10% grid accuracy (global synthesis). This provides direct evidence for a Neural Affinity Ceiling Effect, where performance is bounded by architectural suitability, not curriculum. Applying our framework to Li et al.'s independent ViTARC study (400 specialists, 1M examples each) confirms its predictive power: Very Low affinity tasks achieve 51.9% versus 77.7% for High affinity (p<0.001), with a task at 0% despite massive data. The taxonomy enables precise diagnosis: low-affinity tasks (A2) hit hard ceilings, while high-affinity tasks (C1) reach 99.8%. These findings indicate that progress requires hybrid architectures with affinity-aligned modules. We release our validated taxonomy,
Authors: J. Allagan, G. Morgan, S. Langley, R. Lopez-Bonilla, V. Deriglazov
Abstract: We establish closed-form enumeration formulas for chromatic feature vectors of 2-trees under the bichromatic triangle constraint. These efficiently computable structural features derive from constrained graph colorings where each triangle uses exactly two colors, forbidding monochromatic and rainbow triangles, a constraint arising in distributed systems where components avoid complete concentration or isolation. For theta graphs Theta_n, we prove r_k(Theta_n) = S(n-2, k-1) for k >= 3 (Stirling numbers of the second kind) and r_2(Theta_n) = 2^(n-2) + 1, computable in O(n) time. For fan graphs Phi_n, we establish r_2(Phi_n) = F_{n+1} (Fibonacci numbers) and derive explicit formulas r_k(Phi_n) = sum_{t=k-1}^{n-1} a_{n-1,t} * S(t, k-1) with efficiently computable binomial coefficients, achieving O(n^2) computation per component. Unlike classical chromatic polynomials, which assign identical features to all n-vertex 2-trees, bichromatic constraints provide informative structural features. While not complete graph invariants, these features capture meaningful structural properties through connections to Fibonacci polynomials, Bell numbers, and independent set enumeration. Applications include Byzantine fault tolerance in hierarchical networks, VM allocation in cloud computing, and secret-sharing protocols in distributed cryptography.
Authors: Kieran A. Malandain, Selim Kalici, Hakob Chakhoyan
Abstract: Real-time calibration of stochastic volatility models (SVMs) is computationally bottlenecked by the need to repeatedly solve coupled partial differential equations (PDEs). In this work, we propose DeepSVM, a physics-informed Deep Operator Network (PI-DeepONet) designed to learn the solution operator of the Heston model across its entire parameter space. Unlike standard data-driven deep learning (DL) approaches, DeepSVM requires no labelled training data. Rather, we employ a hard-constrained ansatz that enforces terminal payoffs and static no-arbitrage conditions by design. Furthermore, we use Residual-based Adaptive Refinement (RAR) to stabilize training in difficult regions subject to high gradients. Overall, DeepSVM achieves a final training loss of $10^{-5}$ and predicts highly accurate option prices across a range of typical market dynamics. While pricing accuracy is high, we find that the model's derivatives (Greeks) exhibit noise in the at-the-money (ATM) regime, highlighting the specific need for higher-order regularization in physics-informed operator learning.
Authors: Georgios Ioannides, Christos Constantinou, Aman Chadha, Aaron Elkins, Linsey Pang, Ravid Shwartz-Ziv, Yann LeCun
Abstract: We introduce a two-stage self-supervised framework that combines the Joint-Embedding Predictive Architecture (JEPA) with a Density Adaptive Attention Mechanism (DAAM) for learning robust speech representations. Stage~1 uses JEPA with DAAM to learn semantic audio features via masked prediction in latent space, fully decoupled from waveform reconstruction. Stage~2 leverages these representations for efficient tokenization using Finite Scalar Quantization (FSQ) and a mixed-radix packing scheme, followed by high-fidelity waveform reconstruction with a HiFi-GAN decoder. By integrating Gaussian mixture-based density-adaptive gating into the JEPA encoder, the model performs adaptive temporal feature selection and discovers hierarchical speech structure at a low frame rate of 2.5~Hz. The resulting tokens (47.5 tokens/sec) provide a reversible, highly compressed, and language-model-friendly representation that is competitive with, and often more efficient than, existing neural audio codecs.
Authors: Latifa Dwiyanti, Sergio Ryan Wibisono, Hidetaka Nambo
Abstract: Explainable Artificial Intelligence (XAI) has become an increasingly important area of research, particularly as machine learning models are deployed in high-stakes domains. Among various XAI approaches, SHAP (SHapley Additive exPlanations) has gained prominence due to its ability to provide both global and local explanations across different machine learning models. While SHAP effectively visualizes feature importance, it often lacks contextual explanations that are meaningful for end-users, especially those without technical backgrounds. To address this gap, we propose a Python package that extends SHAP by integrating it with a large language model (LLM), specifically OpenAI's GPT, to generate contextualized textual explanations. This integration is guided by user-defined parameters (such as feature aliases, descriptions, and additional background) to tailor the explanation to both the model context and the user perspective. We hypothesize that this enhancement can improve the perceived understandability of SHAP explanations. To evaluate the effectiveness of the proposed package, we applied it in a healthcare-related case study and conducted user evaluations involving real end-users. The results, based on Likert-scale surveys and follow-up interviews, indicate that the generated explanations were perceived as more understandable and contextually appropriate compared to visual-only outputs. While the findings are preliminary, they suggest that combining visualization with contextualized text may support more user-friendly and trustworthy model explanations.
Authors: Cheng Yu
Abstract: Diffusion models have achieved remarkable performance in generative modeling, yet their theoretical foundations are often intricate, and the gap between mathematical formulations in papers and practical open-source implementations can be difficult to bridge. Existing tutorials primarily focus on deriving equations, offering limited guidance on how diffusion models actually operate in code. To address this, we present a concise implementation of approximately 300 lines that explains diffusion models from a code-execution perspective. Our minimal example preserves the essential components -- including forward diffusion, reverse sampling, the noise-prediction network, and the training loop -- while removing unnecessary engineering details. This technical report aims to provide researchers with a clear, implementation-first understanding of how diffusion models work in practice and how code and theory correspond. Our code and pre-trained models are available at: https://github.com/disanda/GM/tree/main/DDPM-DDIM-ClassifierFree.
URLs: https://github.com/disanda/GM/tree/main/DDPM-DDIM-ClassifierFree.
Authors: Boyang Pan, Zeyu Zhang, Hongyu Meng, Bin Cui, Yingying Zhang, Wenli Hou, Junhao Li, Langdi Zhong, Xiaoxiao Chen, Xiaoyu Xu, Changjin Zuo, Chao Cheng, Nan-Jie Gong
Abstract: Purpose: To develop a fully automated deep learning system, AutoLugano, for end-to-end lymphoma classification by performing lesion segmentation, anatomical localization, and automated Lugano staging from baseline FDG-PET/CT scans. Methods: The AutoLugano system processes baseline FDG-PET/CT scans through three sequential modules:(1) Anatomy-Informed Lesion Segmentation, a 3D nnU-Net model, trained on multi-channel inputs, performs automated lesion detection (2) Atlas-based Anatomical Localization, which leverages the TotalSegmentator toolkit to map segmented lesions to 21 predefined lymph node regions using deterministic anatomical rules; and (3) Automated Lugano Staging, where the spatial distribution of involved regions is translated into Lugano stages and therapeutic groups (Limited vs. Advanced Stage).The system was trained on the public autoPET dataset (n=1,007) and externally validated on an independent cohort of 67 patients. Performance was assessed using accuracy, sensitivity, specificity, F1-scorefor regional involvement detection and staging agreement. Results: On the external validation set, the proposed model demonstrated robust performance, achieving an overall accuracy of 88.31%, sensitivity of 74.47%, Specificity of 94.21% and an F1-score of 80.80% for regional involvement detection,outperforming baseline models. Most notably, for the critical clinical task of therapeutic stratification (Limited vs. Advanced Stage), the system achieved a high accuracy of 85.07%, with a specificity of 90.48% and a sensitivity of 82.61%.Conclusion: AutoLugano represents the first fully automated, end-to-end pipeline that translates a single baseline FDG-PET/CT scan into a complete Lugano stage. This study demonstrates its strong potential to assist in initial staging, treatment stratification, and supporting clinical decision-making.
Authors: Masato Ishii, Akio Hayakawa, Takashi Shibuya, Yuki Mitsufuji
Abstract: We introduce a novel pipeline for joint audio-visual editing that enhances the coherence between edited video and its accompanying audio. Our approach first applies state-of-the-art video editing techniques to produce the target video, then performs audio editing to align with the visual changes. To achieve this, we present a new video-to-audio generation model that conditions on the source audio, target video, and a text prompt. We extend the model architecture to incorporate conditional audio input and propose a data augmentation strategy that improves training efficiency. Furthermore, our model dynamically adjusts the influence of the source audio based on the complexity of the edits, preserving the original audio structure where possible. Experimental results demonstrate that our method outperforms existing approaches in maintaining audio-visual alignment and content integrity.
Authors: Zhaoyang Liu, Mokai Pan, Zhongyi Wang, Kaizhen Zhu, Haotao Lu, Jingya Wang, Ye Shi
Abstract: Imitation learning with diffusion models has advanced robotic control by capturing multi-modal action distributions. However, existing approaches typically treat observations as high-level conditioning inputs to the denoising network, rather than integrating them into the stochastic dynamics of the diffusion process itself. As a result, sampling must begin from random Gaussian noise, weakening the coupling between perception and control and often yielding suboptimal performance. We introduce BridgePolicy, a generative visuomotor policy that explicitly embeds observations within the stochastic differential equation via a diffusion-bridge formulation. By constructing an observation-informed trajectory, BridgePolicy enables sampling to start from a rich, informative prior rather than random noise, substantially improving precision and reliability in control. A key challenge is that classical diffusion bridges connect distributions with matched dimensionality, whereas robotic observations are heterogeneous and multi-modal and do not naturally align with the action space. To address this, we design a multi-modal fusion module and a semantic aligner that unify visual and state inputs and align observation and action representations, making the bridge applicable to heterogeneous robot data. Extensive experiments across 52 simulation tasks on three benchmarks and five real-world tasks demonstrate that BridgePolicy consistently outperforms state-of-the-art generative policies.
Authors: Bin Wu, Feifan Yang, Zhangming Chan, Yu-Ran Gu, Jiawei Feng, Chao Yi, Xiang-Rong Sheng, Han Zhu, Jian Xu, Mang Ye, Bo Zheng
Abstract: Lifelong user interest modeling is crucial for industrial recommender systems, yet existing approaches rely predominantly on ID-based features, suffering from poor generalization on long-tail items and limited semantic expressiveness. While recent work explores multimodal representations for behavior retrieval in the General Search Unit (GSU), they often neglect multimodal integration in the fine-grained modeling stage -- the Exact Search Unit (ESU). In this work, we present a systematic analysis of how to effectively leverage multimodal signals across both stages of the two-stage lifelong modeling framework. Our key insight is that simplicity suffices in the GSU: lightweight cosine similarity with high-quality multimodal embeddings outperforms complex retrieval mechanisms. In contrast, the ESU demands richer multimodal sequence modeling and effective ID-multimodal fusion to unlock its full potential. Guided by these principles, we propose MUSE, a simple yet effective multimodal search-based framework. MUSE has been deployed in Taobao display advertising system, enabling 100K-length user behavior sequence modeling and delivering significant gains in top-line metrics with negligible online latency overhead. To foster community research, we share industrial deployment practices and open-source the first large-scale dataset featuring ultra-long behavior sequences paired with high-quality multimodal embeddings. Our code and data is available at https://taobao-mm.github.io.
Authors: Feng Liang, Weixin Zeng, Runhao Zhao, Xiang Zhao
Abstract: Large Language Models (LLMs) have demonstrated remarkable performance across a wide range of natural language processing tasks. However, temporal reasoning, particularly under complex temporal constraints, remains a major challenge. To this end, existing approaches have explored symbolic methods, which encode temporal structure explicitly, and reflective mechanisms, which revise reasoning errors through multi-step inference. Nonetheless, symbolic approaches often underutilize the reasoning capabilities of LLMs, while reflective methods typically lack structured temporal representations, which can result in inconsistent or hallucinated reasoning. As a result, even when the correct temporal context is available, LLMs may still misinterpret or misapply time-related information, leading to incomplete or inaccurate answers. To address these limitations, in this work, we propose Neuro-Symbolic Temporal Reasoning (NeSTR), a novel framework that integrates structured symbolic representations with hybrid reflective reasoning to enhance the temporal sensitivity of LLM inference. NeSTR preserves explicit temporal relations through symbolic encoding, enforces logical consistency via verification, and corrects flawed inferences using abductive reflection. Extensive experiments on diverse temporal question answering benchmarks demonstrate that NeSTR achieves superior zero-shot performance and consistently improves temporal reasoning without any fine-tuning, showcasing the advantage of neuro-symbolic integration in enhancing temporal understanding in large language models.
Authors: Tianyi Ren, Daniel Low, Pittra Jaengprajak, Juampablo Heras Rivera, Jacob Ruzevick, Mehmet Kurt
Abstract: Segmentation is the identification of anatomical regions of interest, such as organs, tissue, and lesions, serving as a fundamental task in computer-aided diagnosis in medical imaging. Although deep learning models have achieved remarkable performance in medical image segmentation, the need for explainability remains critical for ensuring their acceptance and integration in clinical practice, despite the growing research attention in this area. Our approach explored the use of contrast-level Shapley values, a systematic perturbation of model inputs to assess feature importance. While other studies have investigated gradient-based techniques through identifying influential regions in imaging inputs, Shapley values offer a broader, clinically aligned approach, explaining how model performance is fairly attributed to certain imaging contrasts over others. Using the BraTS 2024 dataset, we generated rankings for Shapley values for four MRI contrasts across four model architectures. Two metrics were proposed from the Shapley ranking: agreement between model and ``clinician" imaging ranking, and uncertainty quantified through Shapley ranking variance across cross-validation folds. Higher-performing cases (Dice \textgreater0.6) showed significantly greater agreement with clinical rankings. Increased Shapley ranking variance correlated with decreased performance (U-Net: $r=-0.581$). These metrics provide clinically interpretable proxies for model reliability, helping clinicians better understand state-of-the-art segmentation models.
Authors: Hengyang Yao, Lin Li, Ke Sun, Jianing Qiu, Huiping Chen
Abstract: DeepFake face swapping enables highly realistic identity forgeries, posing serious privacy and security risks. A common defence embeds invisible perturbations into images, but these are fragile and often destroyed by basic transformations such as compression or resizing. In this paper, we first conduct a systematic analysis of 30 transformations across six categories and show that protection robustness is highly sensitive to the choice of training transformations, making the standard Expectation over Transformation (EOT) with uniform sampling fundamentally suboptimal. Motivated by this, we propose Expectation Over Learned distribution of Transformation (EOLT), the framework to treat transformation distribution as a learnable component rather than a fixed design choice. Specifically, EOLT employs a policy network that learns to automatically prioritize critical transformations and adaptively generate instance-specific perturbations via reinforcement learning, enabling explicit modeling of defensive bottlenecks while maintaining broad transferability. Extensive experiments demonstrate that our method achieves substantial improvements over state-of-the-art approaches, with 26% higher average robustness and up to 30% gains on challenging transformation categories.
Authors: Ziming Hong, Tianyu Huang, Runnan Chen, Shanshan Ye, Mingming Gong, Bo Han, Tongliang Liu
Abstract: Recent studies have extended diffusion-based instruction-driven 2D image editing pipelines to 3D Gaussian Splatting (3DGS), enabling faithful manipulation of 3DGS assets and greatly advancing 3DGS content creation. However, it also exposes these assets to serious risks of unauthorized editing and malicious tampering. Although imperceptible adversarial perturbations against diffusion models have proven effective for protecting 2D images, applying them to 3DGS encounters two major challenges: view-generalizable protection and balancing invisibility with protection capability. In this work, we propose the first editing safeguard for 3DGS, termed AdLift, which prevents instruction-driven editing across arbitrary views and dimensions by lifting strictly bounded 2D adversarial perturbations into 3D Gaussian-represented safeguard. To ensure both adversarial perturbations effectiveness and invisibility, these safeguard Gaussians are progressively optimized across training views using a tailored Lifted PGD, which first conducts gradient truncation during back-propagation from the editing model at the rendered image and applies projected gradients to strictly constrain the image-level perturbation. Then, the resulting perturbation is backpropagated to the safeguard Gaussian parameters via an image-to-Gaussian fitting operation. We alternate between gradient truncation and image-to-Gaussian fitting, yielding consistent adversarial-based protection performance across different viewpoints and generalizes to novel views. Empirically, qualitative and quantitative results demonstrate that AdLift effectively protects against state-of-the-art instruction-driven 2D image and 3DGS editing.
Authors: Samuel Rey, Gonzalo Mateos
Abstract: This work aims to learn the directed acyclic graph (DAG) that captures the instantaneous dependencies underlying a multivariate time series. The observed data follow a linear structural vector autoregressive model (SVARM) with both instantaneous and time-lagged dependencies, where the instantaneous structure is modeled by a DAG to reflect potential causal relationships. While recent continuous relaxation approaches impose acyclicity through smooth constraint functions involving powers of the adjacency matrix, they lead to non-convex optimization problems that are challenging to solve. In contrast, we assume that the underlying DAG has only non-negative edge weights, and leverage this additional structure to impose acyclicity via a convex constraint. This enables us to cast the problem of non-negative DAG recovery from multivariate time-series data as a convex optimization problem in abstract form, which we solve using the method of multipliers. Crucially, the convex formulation guarantees global optimality of the solution. Finally, we assess the performance of the proposed method on synthetic time-series data, where it outperforms existing alternatives.
Authors: Mike Diessner, Yannick Tarant
Abstract: Virtual representations of physical critical infrastructures, such as water or energy plants, are used for simulations and digital twins to ensure resilience and continuity of their services. These models usually require 3D point clouds from laser scanners that are expensive to acquire and require specialist knowledge to use. In this article, we present a graph generation pipeline based on photogrammetry. The pipeline detects relevant objects and predicts their relation using RGB images and depth data generated by a stereo camera. This more cost-effective approach uses deep learning for object detection and instance segmentation of the objects, and employs user-defined heuristics or rules to infer their relations. Results of two hydraulic systems show that this strategy can produce graphs close to the ground truth while its flexibility allows the method to be tailored to specific applications and its transparency qualifies it to be used in the high stakes decision-making that is required for critical infrastructures.
Authors: Shreyas Jayant Grampurohit, Satish Mulleti, Ajit Rajwade
Abstract: We present a neural network-based framework for solving the quantitative group testing (QGT) problem that achieves both high decoding accuracy and structural verifiability. In QGT, the objective is to identify a small subset of defective items among $N$ candidates using only $M \ll N$ pooled tests, each reporting the number of defectives in the tested subset. We train a multi-layer perceptron to map noisy measurement vectors to binary defect indicators, achieving accurate and robust recovery even under sparse, bounded perturbations. Beyond accuracy, we show that the trained network implicitly learns the underlying pooling structure that links items to tests, allowing this structure to be recovered directly from the network's Jacobian. This indicates that the model does not merely memorize training patterns but internalizes the true combinatorial relationships governing QGT. Our findings reveal that standard feedforward architectures can learn verifiable inverse mappings in structured combinatorial recovery problems.
Authors: Peijia Lin, Pin Chen, Rui Jiao, Qing Mo, Jianhuan Cen, Wenbing Huang, Yang Liu, Dan Huang, Yutong Lu
Abstract: In addressing the challenge of Crystal Structure Prediction (CSP), symmetry-aware deep learning models, particularly diffusion models, have been extensively studied, which treat CSP as a conditional generation task. However, ensuring permutation, rotation, and periodic translation equivariance during diffusion process remains incompletely addressed. In this work, we propose EquiCSP, a novel equivariant diffusion-based generative model. We not only address the overlooked issue of lattice permutation equivariance in existing models, but also develop a unique noising algorithm that rigorously maintains periodic translation equivariance throughout both training and inference processes. Our experiments indicate that EquiCSP significantly surpasses existing models in terms of generating accurate structures and demonstrates faster convergence during the training process.
Authors: Thierry Petit, Arnault Pachot
Abstract: We introduce a constraint-programming framework for generating synthetic populations that reproduce target statistics with high precision while enforcing full individual consistency. Unlike data-driven approaches that infer distributions from samples, our method directly encodes aggregated statistics and structural relations, enabling exact control of demographic profiles without requiring any microdata. We validate the approach on official demographic sources and study the impact of distributional deviations on downstream analyses. This work is conducted within the Pollitics project developed by Emotia, where synthetic populations can be queried through large language models to model societal behaviors, explore market and policy scenarios, and provide reproducible decision-grade insights without personal data.
Authors: Yuxiao Luo, Songming Zhang, Sijie Ruan, Siran Chen, Kang Liu, Yang Xu, Yu Zheng, Ling Yin
Abstract: Modeling human mobility is vital for extensive applications such as transportation planning and epidemic modeling. With the rise of the Artificial Intelligence Generated Content (AIGC) paradigm, recent works explore synthetic trajectory generation using autoregressive and diffusion models. While these methods show promise for generating single-day trajectories, they remain limited by inefficiencies in long-term generation (e.g., weekly trajectories) and a lack of explicit spatiotemporal multi-scale modeling. This study proposes Multi-Scale Spatio-Temporal AutoRegression (M-STAR), a new framework that generates long-term trajectories through a coarse-to-fine spatiotemporal prediction process. M-STAR combines a Multi-scale Spatiotemporal Tokenizer that encodes hierarchical mobility patterns with a Transformer-based decoder for next-scale autoregressive prediction. Experiments on two real-world datasets show that M-STAR outperforms existing methods in fidelity and significantly improves generation speed. The data and codes are available at https://github.com/YuxiaoLuo0013/M-STAR.
Authors: Rohit Goswami (Institute IMX and Lab-COSMO, \'Ecole polytechnique f\'ed\'erale de Lausanne)
Abstract: Transition state or minimum energy path finding methods constitute a routine component of the computational chemistry toolkit. Standard analysis involves trajectories conventionally plotted in terms of the relative energy to the initial state against a cumulative displacement variable, or the image number. These dimensional reductions obscure structural rearrangements in high dimensions and may often be trajectory dependent. This precludes the ability to compare optimization trajectories of different methods beyond the number of calculations, time taken, and final saddle geometry. We present a method mapping trajectories onto a two-dimension surface defined by a permutation corrected root mean square deviation from the reactant and product configurations. Energy is represented as an interpolated color-mapped surface constructed from all optimization steps using radial basis functions. This representation highlights optimization trajectories, identifies endpoint basins, and diagnoses convergence concerns invisible in one-dimensional profiles. We validate the framework on a cycloaddition reaction, showing that a machine-learned potential saddle and density functional theory reference lie on comparable energy contours despite geometric displacements.
Authors: Paul Wilsens, Katrien Antonio, Gerda Claeskens
Abstract: Decision making often occurs in the presence of incomplete information, leading to the under- or overestimation of risk. Leveraging the observable information to learn the complete information is called nowcasting. In practice, incomplete information is often a consequence of reporting or observation delays. In this paper, we propose an expectation-maximisation (EM) framework for nowcasting that uses machine learning techniques to model both the occurrence as well as the reporting process of events. We allow for the inclusion of covariate information specific to the occurrence and reporting periods as well as characteristics related to the entity for which events occurred. We demonstrate how the maximisation step and the information flow between EM iterations can be tailored to leverage the predictive power of neural networks and (extreme) gradient boosting machines (XGBoost). With simulation experiments, we show that we can effectively model both the occurrence and reporting of events when dealing with high-dimensional covariate information. In the presence of non-linear effects, we show that our methodology outperforms existing EM-based nowcasting frameworks that use generalised linear models in the maximisation step. Finally, we apply the framework to the reporting of Argentinian Covid-19 cases, where the XGBoost-based approach again is most performant.
Authors: Chen Gong, Zheng Liu, Kecen Li, Tianhao Wang
Abstract: Recently, offline reinforcement learning (RL) has become a popular RL paradigm. In offline RL, data providers share pre-collected datasets -- either as individual transitions or sequences of transitions forming trajectories -- to enable the training of RL models (also called agents) without direct interaction with the environments. Offline RL saves interactions with environments compared to traditional RL, and has been effective in critical areas, such as navigation tasks. Meanwhile, concerns about privacy leakage from offline RL datasets have emerged. To safeguard private information in offline RL datasets, we propose the first differential privacy (DP) offline dataset synthesis method, PrivORL, which leverages a diffusion model and diffusion transformer to synthesize transitions and trajectories, respectively, under DP. The synthetic dataset can then be securely released for downstream analysis and research. PrivORL adopts the popular approach of pre-training a synthesizer on public datasets, and then fine-tuning on sensitive datasets using DP Stochastic Gradient Descent (DP-SGD). Additionally, PrivORL introduces curiosity-driven pre-training, which uses feedback from the curiosity module to diversify the synthetic dataset and thus can generate diverse synthetic transitions and trajectories that closely resemble the sensitive dataset. Extensive experiments on five sensitive offline RL datasets show that our method achieves better utility and fidelity in both DP transition and trajectory synthesis compared to baselines. The replication package is available at the GitHub repository.
Authors: Alexandre Rocchi--Henry, Thomas Fel, Gianni Franchi
Abstract: Two traditions of interpretability have evolved side by side but seldom spoken to each other: Concept Bottleneck Models (CBMs), which prescribe what a concept should be, and Sparse Autoencoders (SAEs), which discover what concepts emerge. While CBMs use supervision to align activations with human-labeled concepts, SAEs rely on sparse coding to uncover emergent ones. We show that both paradigms instantiate the same geometric structure: each learns a set of linear directions in activation space whose nonnegative combinations form a concept cone. Supervised and unsupervised methods thus differ not in kind but in how they select this cone. Building on this view, we propose an operational bridge between the two paradigms. CBMs provide human-defined reference geometries, while SAEs can be evaluated by how well their learned cones approximate or contain those of CBMs. This containment framework yields quantitative metrics linking inductive biases -- such as SAE type, sparsity, or expansion ratio -- to emergence of plausible\footnote{We adopt the terminology of \citet{jacovi2020towards}, who distinguish between faithful explanations (accurately reflecting model computations) and plausible explanations (aligning with human intuition and domain knowledge). CBM concepts are plausible by construction -- selected or annotated by humans -- though not necessarily faithful to the true latent factors that organise the data manifold.} concepts. Using these metrics, we uncover a ``sweet spot'' in both sparsity and expansion factor that maximizes both geometric and semantic alignment with CBM concepts. Overall, our work unifies supervised and unsupervised concept discovery through a shared geometric framework, providing principled metrics to measure SAE progress and assess how well discovered concept align with plausible human concepts.
Authors: Francisco Ribeiro, Claudio Spiess, Prem Devanbu, Sarah Nadi
Abstract: Despite the effectiveness of large language models (LLMs) for code generation, they often output incorrect code. One reason is that model output probabilities are often not well-correlated with correctness, and reflect only the final output of the generation process. Inspired by findings that LLMs internally encode concepts like truthfulness, this paper explores if LLMs similarly represent code correctness. Specifically, we identify a correctness representation inside LLMs by contrasting the hidden states between pairs of correct and incorrect code for the same programming tasks. By experimenting on four LLMs, we show that exploiting this extracted correctness representation outperforms standard log-likelihood ranking, as well as verbalized model confidence. Furthermore, we explore how this internal correctness signal can be used to select higher-quality code samples, without requiring test execution. Ultimately, this work demonstrates how leveraging internal representations can enhance code generation systems and make LLMs more reliable, thus improving confidence in automatically generated code.
Authors: Ayrat Abdullin, Umair bin Waheed, Leo Eisner, Abdullatif Al-Shuhail
Abstract: Real-time monitoring of induced seismicity is crucial for mitigating operational hazards, relying on the rapid and accurate classification of microseismic events from continuous data streams. However, while many deep learning models excel at this task, their high computational requirements often limit their practical application in real-time monitoring systems. To address this limitation, a lightweight model based on the Fourier Neural Operator (FNO) is proposed for microseismic event classification, leveraging its inherent resolution-invariance and computational efficiency for waveform processing. In the STanford EArthquake Dataset (STEAD), a global and large-scale database of seismic waveforms, the FNO-based model demonstrates high effectiveness for trigger classification, with an F1 score of 95% even in the scenario of data sparsity in training. The new FNO model greatly decreases the computer power needed relative to current deep learning models without sacrificing the classification success rate measured by the F1 score. A test on a real microseismic dataset shows a classification success rate with an F1 score of 98%, outperforming many traditional deep-learning techniques. A combination of high success rate and low computational power indicates that the FNO model can serve as a methodology of choice for real-time monitoring of microseismicity for induced seismicity. The method saves computational resources and facilitates both post-processing and real-time seismic processing suitable for the implementation of traffic light systems to prevent undesired induced seismicity.
Authors: Dmitrii Kapitan, Pavel Ovchinnikov, Konstantin Soldatov, Petr Andriushchenko, Vitalii Kapitan
Abstract: This paper presents a systematic study of the application of convolutional neural networks (CNNs) as an efficient and versatile tool for the analysis of critical and low-temperature phase states in spin system models. The problem of calculating the dependence of the average energy on the spatial distribution of exchange integrals for the Edwards-Anderson model on a square lattice with frustrated interactions is considered. We further construct a single convolutional classifier of phase states of the ferromagnetic Ising model on square, triangular, honeycomb, and kagome lattices, trained on configurations generated by the Swendsen-Wang cluster algorithm. Computed temperature profiles of the averaged posterior probability of the high-temperature phase form clear S-shaped curves that intersect in the vicinity of the theoretical critical temperatures and allow one to determine the critical temperature for the kagome lattice without additional retraining. It is shown that convolutional models substantially reduce the root-mean-square error (RMSE) compared with fully connected architectures and efficiently capture complex correlations between thermodynamic characteristics and the structure of magnetic correlated systems.
Authors: Trung-Kiet Huynh, Duy-Minh Dao-Sy, Thanh-Bang Cao, Phong-Hao Le, Hong-Dan Nguyen, Phu-Quy Nguyen-Lam, Minh-Luan Nguyen-Vo, Hong-Phat Pham, Phu-Hoa Pham, Thien-Kim Than, Chi-Nguyen Tran, Huy Tran, Gia-Thoai Tran-Le, Alessio Buscemi, Le Hong Trang, The Anh Han
Abstract: As Large Language Models (LLMs) increasingly operate as autonomous decision-makers in interactive and multi-agent systems and human societies, understanding their strategic behaviour has profound implications for safety, coordination, and the design of AI-driven social and economic infrastructures. Assessing such behaviour requires methods that capture not only what LLMs output, but the underlying intentions that guide their decisions. In this work, we extend the FAIRGAME framework to systematically evaluate LLM behaviour in repeated social dilemmas through two complementary advances: a payoff-scaled Prisoners Dilemma isolating sensitivity to incentive magnitude, and an integrated multi-agent Public Goods Game with dynamic payoffs and multi-agent histories. These environments reveal consistent behavioural signatures across models and languages, including incentive-sensitive cooperation, cross-linguistic divergence and end-game alignment toward defection. To interpret these patterns, we train traditional supervised classification models on canonical repeated-game strategies and apply them to FAIRGAME trajectories, showing that LLMs exhibit systematic, model- and language-dependent behavioural intentions, with linguistic framing at times exerting effects as strong as architectural differences. Together, these findings provide a unified methodological foundation for auditing LLMs as strategic agents and reveal systematic cooperation biases with direct implications for AI governance, collective decision-making, and the design of safe multi-agent systems.
Authors: Siyu Xu, Zijian Wang, Yunke Wang, Chenghao Xia, Tao Huang, Chang Xu
Abstract: Vision-Language-Action (VLA) models have shown great performance in robotic manipulation by mapping visual observations and language instructions directly to actions. However, they remain brittle under distribution shifts: when test scenarios change, VLAs often reproduce memorized trajectories instead of adapting to the updated scene, which is a failure mode we refer to as the "Memory Trap". This limitation stems from the end-to-end design, which lacks explicit 3D spatial reasoning and prevents reliable identification of actionable regions in unfamiliar environments. To compensate for this missing spatial understanding, 3D Spatial Affordance Fields (SAFs) can provide a geometric representation that highlights where interactions are physically feasible, offering explicit cues about regions the robot should approach or avoid. We therefore introduce Affordance Field Intervention (AFI), a lightweight hybrid framework that uses SAFs as an on-demand plug-in to guide VLA behavior. Our system detects memory traps through proprioception, repositions the robot to recent high-affordance regions, and proposes affordance-driven waypoints that anchor VLA-generated actions. A SAF-based scorer then selects trajectories with the highest cumulative affordance. Extensive experiments demonstrate that our method achieves an average improvement of 23.5% across different VLA backbones ($\pi_{0}$ and $\pi_{0.5}$) under out-of-distribution scenarios on real-world robotic platforms, and 20.2% on the LIBERO-Pro benchmark, validating its effectiveness in enhancing VLA robustness to distribution shifts.
Authors: Boxuan Lyu, Haiyue Song, Hidetaka Kamigaito, Chenchen Ding, Hideki Tanaka, Masao Utiyama, Kotaro Funakoshi, Manabu Okumura
Abstract: Error Span Detection (ESD) is a subtask of automatic machine translation evaluation that localizes error spans in translations and labels their severity. State-of-the-art generative ESD methods typically decode using Maximum a Posteriori (MAP), assuming that model-estimated probabilities are perfectly correlated with similarity to human annotation. However, we observed that annotations dissimilar to the human annotation could achieve a higher model likelihood than the human annotation. We address this issue by applying Minimum Bayes Risk (MBR) decoding to generative ESD models. Specifically, we employ sentence- and span-level similarity metrics as utility functions to select candidate hypotheses based on their approximate similarity to the human annotation. Extensive experimental results show that our MBR decoding outperforms the MAP baseline at the system, sentence, and span-levels. Furthermore, to mitigate the computational cost of MBR decoding, we demonstrate that applying MBR distillation enables a standard greedy model to match MBR decoding performance, effectively eliminating the inference-time latency bottleneck.
Authors: Youngwen Sun, Katerina Papagiannouli, Vladimir Spokoiny
Abstract: Inspired by graph-based methodologies, we introduce a novel graph-spanning algorithm designed to identify changes in both offline and online data across low to high dimensions. This versatile approach is applicable to Euclidean and graph-structured data with unknown distributions, while maintaining control over error probabilities. Theoretically, we demonstrate that the algorithm achieves high detection power when the magnitude of the change surpasses the lower bound of the minimax separation rate, which scales on the order of $\sqrt{nd}$. Our method outperforms other techniques in terms of accuracy for both Gaussian and non-Gaussian data. Notably, it maintains strong detection power even with small observation windows, making it particularly effective for online environments where timely and precise change detection is critical.
Authors: Jitendra K. Tugnait
Abstract: Estimation of the conditional independence graph (CIG) of high-dimensional multivariate Gaussian time series from multi-attribute data is considered. Existing methods for graph estimation for such data are based on single-attribute models where one associates a scalar time series with each node. In multi-attribute graphical models, each node represents a random vector or vector time series. In this paper we provide a unified theoretical analysis of multi-attribute graph learning for dependent time series using a penalized log-likelihood objective function formulated in the frequency domain using the discrete Fourier transform of the time-domain data. We consider both convex (sparse-group lasso) and non-convex (log-sum and SCAD group penalties) penalty/regularization functions. We establish sufficient conditions in a high-dimensional setting for consistency (convergence of the inverse power spectral density to true value in the Frobenius norm), local convexity when using non-convex penalties, and graph recovery. We do not impose any incoherence or irrepresentability condition for our convergence results. We also empirically investigate selection of the tuning parameters based on the Bayesian information criterion, and illustrate our approach using numerical examples utilizing both synthetic and real data.
Authors: Kassoum Sanogo, Renzo Ardiccioni
Abstract: Vision-language models (VLMs) frequently generate hallucinated content plausible but incorrect claims about image content. We propose a training-free self-correction framework enabling VLMs to iteratively refine responses through uncertainty-guided visual re-attention. Our method combines multidimensional uncertainty quantification (token entropy, attention dispersion, semantic consistency, claim confidence) with attention-guided cropping of under-explored regions. Operating entirely with frozen, pretrained VLMs, our framework requires no gradient updates. We validate our approach on the POPE and MMHAL BENCH benchmarks using the Qwen2.5-VL-7B [23] architecture. Experimental results demonstrate that our method reduces hallucination rates by 9.8 percentage points compared to the baseline, while improving object existence accuracy by 4.7 points on adversarial splits. Furthermore, qualitative analysis confirms that uncertainty-guided re-attention successfully grounds corrections in visual evidence where standard decoding fails. We validate our approach on Qwen2.5-VL-7B [23], with plans to extend validation across diverse architectures in future versions. We release our code and methodology to facilitate future research in trustworthy multimodal systems.
Authors: Dongseok Kim, Hyoungsun Choi, Mohamed Jismy Aashik Rasool, Gisung Oh
Abstract: We propose $\phi$-test, a global feature-selection and significance procedure for black-box predictors that combines Shapley attributions with selective inference. Given a trained model and an evaluation dataset, $\phi$-test performs SHAP-guided screening and fits a linear surrogate on the screened features via a selection rule with a tractable selective-inference form. For each retained feature, it outputs a Shapley-based global score, a surrogate coefficient, and post-selection $p$-values and confidence intervals in a global feature-importance table. Experiments on real tabular regression tasks with tree-based and neural backbones suggest that $\phi$-test can retain much of the predictive ability of the original model while using only a few features and producing feature sets that remain fairly stable across resamples and backbone classes. In these settings, $\phi$-test acts as a practical global explanation layer linking Shapley-based importance summaries with classical statistical inference.
Authors: Yongsheng Lian
Abstract: This study presents a systematic comparison of three Reinforcement Learning (RL) algorithms (PPO, GRPO, and DAPO) for improving complex reasoning in large language models (LLMs). Our main contribution is a controlled transfer-learning evaluation: models are first fine-tuned on the specialized Countdown Game and then assessed on a suite of general-purpose reasoning benchmarks. Across all tasks, RL-trained models outperform their corresponding base models, although the degree of improvement differs by benchmark. Our parametric analysis offers practical guidance for RL-based LLM training. Increasing the group size in GRPO and DAPO leads to more stable training dynamics and higher accuracy, while the impact of the KL-penalty coefficient is non-monotonic. Additionally, we find that the Dynamic Sampling (DS) component in DAPO does not improve performance; in fact, the best overall results are achieved with DAPO when DS is disabled.
Authors: Kairong Luo, Zhenbo Sun, Xinyu Shi, Shengqi Chen, Bowen Yu, Yunyi Chen, Chenyi Dang, Hengtao Tao, Hui Wang, Fangming Liu, Kaifeng Lyu, Wenguang Chen
Abstract: The rapid advancement of Large Language Models (LLMs) has resulted in a significant knowledge gap between the open-source community and industry, primarily because the latter relies on closed-source, high-quality data and training recipes. To address this, we introduce PCMind-2.1-Kaiyuan-2B, a fully open-source 2-billion-parameter model focused on improving training efficiency and effectiveness under resource constraints. Our methodology includes three key innovations: a Quantile Data Benchmarking method for systematically comparing heterogeneous open-source datasets and providing insights on data mixing strategies; a Strategic Selective Repetition scheme within a multi-phase paradigm to effectively leverage sparse, high-quality data; and a Multi-Domain Curriculum Training policy that orders samples by quality. Supported by a highly optimized data preprocessing pipeline and architectural modifications for FP16 stability, Kaiyuan-2B achieves performance competitive with state-of-the-art fully open-source models, demonstrating practical and scalable solutions for resource-limited pretraining. We release all assets (including model weights, data, and code) under Apache 2.0 license at https://huggingface.co/thu-pacman/PCMind-2.1-Kaiyuan-2B.
URLs: https://huggingface.co/thu-pacman/PCMind-2.1-Kaiyuan-2B.
Authors: Shahar Lutati
Abstract: When should an autonomous agent commit resources to a task? We introduce the Agent Capability Problem (ACP), a framework for predicting whether an agent can solve a problem under resource constraints. Rather than relying on empirical heuristics, ACP frames problem-solving as information acquisition: an agent requires $\Itotal$ bits to identify a solution and gains $\Istep$ bits per action at cost $\Cstep$, yielding an effective cost $\Ceff = (\Itotal/\Istep), \Cstep$ that predicts resource requirements before search. We prove that $\Ceff$ lower-bounds expected cost and provide tight probabilistic upper bounds. Experimental validation shows that ACP predictions closely track actual agent performance, consistently bounding search effort while improving efficiency over greedy and random strategies. The framework generalizes across LLM-based and agentic workflows, linking principles from active learning, Bayesian optimization, and reinforcement learning through a unified information-theoretic lens. \
Authors: Fuyuan Lyu, Zhentai Chen, Jingyan Jiang, Lingjie Li, Xing Tang, Xiuqiang He, Xue Liu
Abstract: Inspired by the success of language models (LM), scaling up deep learning recommendation systems (DLRS) has become a recent trend in the community. All previous methods tend to scale up the model parameters during training time. However, how to efficiently utilize and scale up computational resources during test time remains underexplored, which can prove to be a scaling-efficient approach and bring orthogonal improvements in LM domains. The key point in applying test-time scaling to DLRS lies in effectively generating diverse yet meaningful outputs for the same instance. We propose two ways: One is to explore the heterogeneity of different model architectures. The other is to utilize the randomness of model initialization under a homogeneous architecture. The evaluation is conducted across eight models, including both classic and SOTA models, on three benchmarks. Sufficient evidence proves the effectiveness of both solutions. We further prove that under the same inference budget, test-time scaling can outperform parameter scaling. Our test-time scaling can also be seamlessly accelerated with the increase in parallel servers when deployed online, without affecting the inference time on the user side. Code is available.
Authors: Aileen Liao, Dong-Ki Kim, Max Olan Smith, Ali-akbar Agha-mohammadi, Shayegan Omidshafiei
Abstract: As a robot senses and selects actions, the world keeps changing. This inference delay creates a gap of tens to hundreds of milliseconds between the observed state and the state at execution. In this work, we take the natural generalization from zero delay to measured delay during training and inference. We introduce Delay-Aware Diffusion Policy (DA-DP), a framework for explicitly incorporating inference delays into policy learning. DA-DP corrects zero-delay trajectories to their delay-compensated counterparts, and augments the policy with delay conditioning. We empirically validate DA-DP on a variety of tasks, robots, and delays and find its success rate more robust to delay than delay-unaware methods. DA-DP is architecture agnostic and transfers beyond diffusion policies, offering a general pattern for delay-aware imitation learning. More broadly, DA-DP encourages evaluation protocols that report performance as a function of measured latency, not just task difficulty.
Authors: Leo Fillioux, Enzo Ferrante, Paul-Henry Courn\`ede, Maria Vakalopoulou, Stergios Christodoulidis
Abstract: Large foundation models have emerged in the last years and are pushing performance boundaries for a variety of tasks. Training or even finetuning such models demands vast datasets and computational resources, which are often scarce and costly. Adaptation methods provide a computationally efficient solution to address these limitations by allowing such models to be finetuned on small amounts of data and computing power. This is achieved by appending new trainable modules to frozen backbones with only a fraction of the trainable parameters and fitting only these modules on novel tasks. Recently, the VeRA adapter was shown to excel in parameter-efficient adaptations by utilizing a pair of frozen random low-rank matrices shared across all layers. In this paper, we propose PVeRA, a probabilistic version of the VeRA adapter, which modifies the low-rank matrices of VeRA in a probabilistic manner. This modification naturally allows handling inherent ambiguities in the input and allows for different sampling configurations during training and testing. A comprehensive evaluation was performed on the VTAB-1k benchmark and seven adapters, with PVeRA outperforming VeRA and other adapters. Our code for training models with PVeRA and benchmarking all adapters is available https://github.com/leofillioux/pvera.
Authors: Anxiang Zeng, Haibo Zhang, Hailing Zhang, Kaixiang Mo, Liang Yao, Ling Hu, Long Zhang, Shuman Liu, Shuyi Xie, Yanshi Li, Yizhang Chen, Yuepeng Sheng, Yuwei Huang, Zhaochen Xu, Zhiqiang Zhou, Ziqin Liew
Abstract: We present CompassMax-V3-Thinking, a hundred-billion-scale MoE reasoning model trained with a new RL framework built on one principle: each prompt must matter. Scaling RL to this size exposes critical inefficiencies-zero-variance prompts that waste rollouts, unstable importance sampling over long horizons, advantage inversion from standard reward models, and systemic bottlenecks in rollout processing. To overcome these challenges, we introduce several unified innovations: (1) Multi-Stage Zero-Variance Elimination, which filters out non-informative prompts and stabilizes group-based policy optimization (e.g. GRPO) by removing wasted rollouts; (2) ESPO, an entropy-adaptive optimization method that balances token-level and sequence-level importance sampling to maintain stable learning dynamics; (3) a Router Replay strategy that aligns training-time MoE router decisions with inference-time behavior to mitigate train-infer discrepancies, coupled with a reward model adjustment to prevent advantage inversion; (4) a high-throughput RL system with FP8-precision rollouts, overlapped reward computation, and length-aware scheduling to eliminate performance bottlenecks. Together, these contributions form a cohesive pipeline that makes RL on hundred-billion-scale MoE models stable and efficient. The resulting model delivers strong performance across both internal and public evaluations.
Authors: Andrew W. Senior, Thomas Edlich, Francisco J. H. Heras, Lei M. Zhang, Oscar Higgott, James S. Spencer, Taylor Applebaum, Sam Blackwell, Justin Ledford, Akvil\.e \v{Z}emgulyt\.e, Augustin \v{Z}\'idek, Noah Shutty, Andrew Cowie, Yin Li, George Holland, Peter Brooks, Charlie Beattie, Michael Newman, Alex Davies, Cody Jones, Sergio Boixo, Hartmut Neven, Pushmeet Kohli, Johannes Bausch
Abstract: Fault-tolerant quantum computing will require error rates far below those achievable with physical qubits. Quantum error correction (QEC) bridges this gap, but depends on decoders being simultaneously fast, accurate, and scalable. This combination of requirements has not yet been met by a machine-learning decoder, nor by any decoder for promising resource-efficient codes such as the colour code. Here we introduce AlphaQubit 2, a neural-network decoder that achieves near-optimal logical error rates for both surface and colour codes at large scales under realistic noise. For the colour code, it is orders of magnitude faster than other high-accuracy decoders. For the surface code, we demonstrate real-time decoding faster than 1 microsecond per cycle up to distance 11 on current commercial accelerators with better accuracy than leading real-time decoders. These results support the practical application of a wider class of promising QEC codes, and establish a credible path towards high-accuracy, real-time neural decoding at the scales required for fault-tolerant quantum computation.
Authors: Brenda Anague, Bamdad Hosseini, Issa Karambal, Jean Medard Ngnotchouye
Abstract: Recent studies have shown the success of deep learning in solving forward and inverse problems in engineering and scientific computing domains, such as physics-informed neural networks (PINNs). In the fields of atmospheric science and environmental monitoring, estimating emission source locations is a central task that further relies on multiple model parameters that dictate velocity profiles and diffusion parameters. Estimating these parameters at the same time as emission sources from scarce data is a difficult task. In this work, we achieve this by leveraging the flexibility and generality of PINNs. We use a weighted adaptive method based on the neural tangent kernels to solve a source inversion problem with parameter estimation on the 2D and 3D advection-diffusion equations with unknown velocity and diffusion coefficients that may vary in space and time. Our proposed weighted adaptive method is presented as an extension of PINNs for forward PDE problems to a highly ill-posed source inversion and parameter estimation problem. The key idea behind our methodology is to attempt the joint recovery of the solution, the sources along with the unknown parameters, thereby using the underlying partial differential equation as a constraint that couples multiple unknown functional parameters, leading to more efficient use of the limited information in the measurements. We present various numerical experiments, using different types of measurements that model practical engineering systems, to show that our proposed method is indeed successful and robust to additional noise in the measurements.
Authors: Xiqiao Xiong, Ouxiang Li, Zhuo Liu, Moxin Li, Wentao Shi, Fuli Feng, Xiangnan He
Abstract: Large language models are vulnerable to jailbreak attacks, threatening their safe deployment in real-world applications. This paper studies black-box multi-turn jailbreaks, aiming to train attacker LLMs to elicit harmful content from black-box models through a sequence of prompt-output interactions. Existing approaches typically rely on single turn optimization, which is insufficient for learning long-term attack strategies. To bridge this gap, we formulate the problem as a multi-turn reinforcement learning task, directly optimizing the harmfulness of the final-turn output as the outcome reward. To mitigate sparse supervision and promote long-term attack strategies, we propose two heuristic process rewards: (1) controlling the harmfulness of intermediate outputs to prevent triggering the black-box model's rejection mechanisms, and (2) maintaining the semantic relevance of intermediate outputs to avoid drifting into irrelevant content. Experimental results on multiple benchmarks show consistently improved attack success rates across multiple models, highlighting the effectiveness of our approach. The code is available at https://github.com/xxiqiao/RL-MTJail. Warning: This paper contains examples of harmful content.
Authors: Dongjian Hu, Junxi Wu, Shu-Tao Xia, Changliang Zou
Abstract: Conformal prediction provides a pivotal and flexible technique for uncertainty quantification by constructing prediction sets with a predefined coverage rate. Many online conformal prediction methods have been developed to address data distribution shifts in fully adversarial environments, resulting in overly conservative prediction sets. We propose Conformal Optimistic Prediction (COP), an online conformal prediction algorithm incorporating underlying data pattern into the update rule. Through estimated cumulative distribution function of non-conformity scores, COP produces tighter prediction sets when predictable pattern exists, while retaining valid coverage guarantees even when estimates are inaccurate. We establish a joint bound on coverage and regret, which further confirms the validity of our approach. We also prove that COP achieves distribution-free, finite-sample coverage under arbitrary learning rates and can converge when scores are $i.i.d.$. The experimental results also show that COP can achieve valid coverage and construct shorter prediction intervals than other baselines.
Authors: Nearchos Potamitis, Lars Klein, Akhil Arora
Abstract: Large language models (LLMs) are increasingly deployed in settings where reasoning, such as multi-step problem solving and chain-of-thought, is essential. Yet, current evaluation practices overwhelmingly report single-run accuracy while ignoring the intrinsic uncertainty that naturally arises from stochastic decoding. This omission creates a blind spot because practitioners cannot reliably assess whether a method's reported performance is stable, reproducible, or cost-consistent. We introduce ReasonBENCH, the first benchmark designed to quantify the underlying instability in LLM reasoning. ReasonBENCH provides (i) a modular evaluation library that standardizes reasoning frameworks, models, and tasks, (ii) a multi-run protocol that reports statistically reliable metrics for both quality and cost, and (iii) a public leaderboard to encourage variance-aware reporting. Across tasks from different domains, we find that the vast majority of reasoning strategies and models exhibit high instability. Notably, even strategies with similar average performance can display confidence intervals up to four times wider, and the top-performing methods often incur higher and less stable costs. Such instability compromises reproducibility across runs and, consequently, the reliability of reported performance. To better understand these dynamics, we further analyze the impact of prompts, model families, and scale on the trade-off between solve rate and stability. Our results highlight reproducibility as a critical dimension for reliable LLM reasoning and provide a foundation for future reasoning methods and uncertainty quantification techniques. ReasonBENCH is publicly available at https://github.com/au-clan/ReasonBench .
Authors: Raunak Jain, Mudita Khurana
Abstract: LLM-based agents are rapidly being plugged into expert decision-support, yet in messy, high-stakes settings they rarely make the team smarter: human-AI teams often underperform the best individual, experts oscillate between verification loops and over-reliance, and the promised complementarity does not materialise. We argue this is not just a matter of accuracy, but a fundamental gap in how we conceive AI assistance: expert decisions are made through collaborative cognitive processes where mental models, goals, and constraints are continually co-constructed, tested, and revised between human and AI. We propose Collaborative Causal Sensemaking (CCS) as a research agenda and organizing framework for decision-support agents: systems designed as partners in cognitive work, maintaining evolving models of how particular experts reason, helping articulate and revise goals, co-constructing and stress-testing causal hypotheses, and learning from the outcomes of joint decisions so that both human and agent improve over time. We sketch challenges around training ecologies that make collaborative thinking instrumentally valuable, representations and interaction protocols for co-authored models, and evaluation centred on trust and complementarity. These directions can reframe MAS research around agents that participate in collaborative sensemaking and act as AI teammates that think with their human partners.
Authors: M. A. Farooq, G. Di Guglielmo, A. Rajagopala, N. Tran, V. A. Chhabria, A. Arora
Abstract: Qubit readout is a critical operation in quantum computing systems, which maps the analog response of qubits into discrete classical states. Deep neural networks (DNNs) have recently emerged as a promising solution to improve readout accuracy . Prior hardware implementations of DNN-based readout are resource-intensive and suffer from high inference latency, limiting their practical use in low-latency decoding and quantum error correction (QEC) loops. This paper proposes LUNA, a fast and efficient superconducting qubit readout accelerator that combines low-cost integrator-based preprocessing with Look-Up Table (LUT) based neural networks for classification. The architecture uses simple integrators for dimensionality reduction with minimal hardware overhead, and employs LogicNets (DNNs synthesized into LUT logic) to drastically reduce resource usage while enabling ultra-low-latency inference. We integrate this with a differential evolution based exploration and optimization framework to identify high-quality design points. Our results show up to a 10.95x reduction in area and 30% lower latency with little to no loss in fidelity compared to the state-of-the-art. LUNA enables scalable, low-footprint, and high-speed qubit readout, supporting the development of larger and more reliable quantum computing systems.
Authors: Prithila Angkan, Amin Jalali, Paul Hungler, Ali Etemad
Abstract: We present a novel graph-based learning of EEG representations with gradient alignment (GEEGA) that leverages multi-domain information to learn EEG representations for brain-computer interfaces. Our model leverages graph convolutional networks to fuse embeddings from frequency-based topographical maps and time-frequency spectrograms, capturing inter-domain relationships. GEEGA addresses the challenge of achieving high inter-class separability, which arises from the temporally dynamic and subject-sensitive nature of EEG signals by incorporating the center loss and pairwise difference loss. Additionally, GEEGA incorporates a gradient alignment strategy to resolve conflicts between gradients from different domains and the fused embeddings, ensuring that discrepancies, where gradients point in conflicting directions, are aligned toward a unified optimization direction. We validate the efficacy of our method through extensive experiments on three publicly available EEG datasets: BCI-2a, CL-Drive and CLARE. Comprehensive ablation studies further highlight the impact of various components of our model.
Authors: Lukas Johannes M\"oller
Abstract: The escalating sophistication and variety of cyber threats have rendered static honeypots inadequate, necessitating adaptive, intelligence-driven deception. In this work, ADLAH is introduced: an Adaptive Deep Learning Anomaly Detection Honeynet designed to maximize high-fidelity threat intelligence while minimizing cost through autonomous orchestration of infrastructure. The principal contribution is offered as an end-to-end architectural blueprint and vision for an AI-driven deception platform. Feasibility is evidenced by a functional prototype of the central decision mechanism, in which a reinforcement learning (RL) agent determines, in real time, when sessions should be escalated from low-interaction sensor nodes to dynamically provisioned, high-interaction honeypots. Because sufficient live data were unavailable, field-scale validation is not claimed; instead, design trade-offs and limitations are detailed, and a rigorous roadmap toward empirical evaluation at scale is provided. Beyond selective escalation and anomaly detection, the architecture pursues automated extraction, clustering, and versioning of bot attack chains, a core capability motivated by the empirical observation that exposed services are dominated by automated traffic. Together, these elements delineate a practical path toward cost-efficient capture of high-value adversary behavior, systematic bot versioning, and the production of actionable threat intelligence.
Authors: Matteo Boglioni, Andrea Sgobbi, Gabriel Tavernini, Francesco Rita, Marius Mosbach, Tiago Pimentel
Abstract: A large language model's (LLM's) out-of-distribution (OOD) generalisation ability is crucial to its deployment. Previous work assessing LLMs' generalisation performance, however, typically focuses on a single out-of-distribution dataset. This approach may fail to precisely evaluate the capabilities of the model, as the data shifts encountered once a model is deployed are much more diverse. In this work, we investigate whether OOD generalisation results generalise. More specifically, we evaluate a model's performance across multiple OOD testsets throughout a finetuning run; we then evaluate the partial correlation of performances across these testsets, regressing out in-domain performance. This allows us to assess how correlated are generalisation performances once in-domain performance is controlled for. Analysing OLMo2 and OPT, we observe no overarching trend in generalisation results: the existence of a positive or negative correlation between any two OOD testsets depends strongly on the specific choice of model analysed.
Authors: Thao Nguyen, Sicheng Mo, Krishna Kumar Singh, Yilin Wang, Jing Shi, Nicholas Kolkin, Eli Shechtman, Yong Jae Lee, Yuheng Li
Abstract: Humans do not just see attribute similarity -- we also see relational similarity. An apple is like a peach because both are reddish fruit, but the Earth is also like a peach: its crust, mantle, and core correspond to the peach's skin, flesh, and pit. This ability to perceive and recognize relational similarity, is arguable by cognitive scientist to be what distinguishes humans from other species. Yet, all widely used visual similarity metrics today (e.g., LPIPS, CLIP, DINO) focus solely on perceptual attribute similarity and fail to capture the rich, often surprising relational similarities that humans perceive. How can we go beyond the visible content of an image to capture its relational properties? How can we bring images with the same relational logic closer together in representation space? To answer these questions, we first formulate relational image similarity as a measurable problem: two images are relationally similar when their internal relations or functions among visual elements correspond, even if their visual attributes differ. We then curate 114k image-caption dataset in which the captions are anonymized -- describing the underlying relational logic of the scene rather than its surface content. Using this dataset, we finetune a Vision-Language model to measure the relational similarity between images. This model serves as the first step toward connecting images by their underlying relational structure rather than their visible appearance. Our study shows that while relational similarity has a lot of real-world applications, existing image similarity models fail to capture it -- revealing a critical gap in visual computing.
Authors: Olivier Bousquet, Daniel Kane, Shay Moran
Abstract: Consider the following problem: given two arbitrary densities $q_1,q_2$ and a sample-access to an unknown target density $p$, find which of the $q_i$'s is closer to $p$ in total variation. A remarkable result due to Yatracos shows that this problem is tractable in the following sense: there exists an algorithm that uses $O(\epsilon^{-2})$ samples from $p$ and outputs~$q_i$ such that with high probability, $TV(q_i,p) \leq 3\cdot\mathsf{opt} + \epsilon$, where $\mathsf{opt}= \min\{TV(q_1,p),TV(q_2,p)\}$. Moreover, this result extends to any finite class of densities $\mathcal{Q}$: there exists an algorithm that outputs the best density in $\mathcal{Q}$ up to a multiplicative approximation factor of 3. We complement and extend this result by showing that: (i) the factor 3 can not be improved if one restricts the algorithm to output a density from $\mathcal{Q}$, and (ii) if one allows the algorithm to output arbitrary densities (e.g.\ a mixture of densities from $\mathcal{Q}$), then the approximation factor can be reduced to 2, which is optimal. In particular this demonstrates an advantage of improper learning over proper in this setup. We develop two approaches to achieve the optimal approximation factor of 2: an adaptive one and a static one. Both approaches are based on a geometric point of view of the problem and rely on estimating surrogate metrics to the total variation. Our sample complexity bounds exploit techniques from {\it Adaptive Data Analysis}.
Authors: Lijun Zhang, Xiao Liu, Kaleel Mahmood, Caiwen Ding, Hui Guan
Abstract: Visual content understanding frequently relies on multi-task models to extract robust representations of a single visual input for multiple downstream tasks. However, in comparison to extensively studied single-task models, the adversarial robustness of multi-task models has received significantly less attention and many questions remain unclear: 1) How robust are multi-task models to single task adversarial attacks, 2) Can adversarial attacks be designed to simultaneously attack all tasks in a multi-task model, and 3) How does parameter sharing across tasks affect multi-task model robustness to adversarial attacks? This paper aims to answer these questions through careful analysis and rigorous experimentation. First, we analyze the inherent drawbacks of two commonly-used adaptations of single-task white-box attacks in attacking multi-task models. We then propose a novel attack framework, Dynamic Gradient Balancing Attack (DGBA). Our framework poses the problem of attacking all tasks in a multi-task model as an optimization problem that can be efficiently solved through integer linear programming. Extensive evaluation on two popular MTL benchmarks, NYUv2 and Tiny-Taxonomy, demonstrates the effectiveness of DGBA compared to baselines in attacking both clean and adversarially trained multi-task models. Our results also reveal a fundamental trade-off between improving task accuracy via parameter sharing across tasks and undermining model robustness due to increased attack transferability from parameter sharing.
Authors: Zitai Wang, Qianqian Xu, Zhiyong Yang, Zhikang Xu, Linchao Zhang, Xiaochun Cao, Qingming Huang
Abstract: Due to the inherent imbalance in real-world datasets, na\"ive Empirical Risk Minimization (ERM) tends to bias the learning process towards the majority classes, hindering generalization to minority classes. To rebalance the learning process, one straightforward yet effective approach is to modify the loss function via class-dependent terms, such as re-weighting and logit-adjustment. However, existing analysis of these loss-oriented methods remains coarse-grained and fragmented, failing to explain some empirical results. After reviewing prior work, we find that the properties used through their analysis are typically global, i.e., defined over the whole dataset. Hence, these properties fail to effectively capture how class-dependent terms influence the learning process. To bridge this gap, we turn to explore the localized versions of such properties i.e., defined within each class. Specifically, we employ localized calibration to provide consistency validation across a broader range of losses and localized Lipschitz continuity to provide a fine-grained generalization bound. In this way, we reach a unified perspective for improving and adjusting loss-oriented methods. Finally, a principled learning algorithm is developed based on these insights. Empirical results on both traditional ResNets and foundation models validate our theoretical analyses and demonstrate the effectiveness of the proposed method.
Authors: Yossi Arjevani
Abstract: We consider the optimization problem arising from fitting two-layer ReLU networks with $d$ inputs under the square loss, where labels are generated by a target network. Two infinite families of spurious minima have recently been identified: one whose loss vanishes as $d \to \infty$, and another whose loss remains bounded away from zero. The latter are nevertheless avoided by vanilla SGD, and thus hidden, motivating the search for analytic properties distinguishing the two types. Perhaps surprisingly, the Hessian spectra of hidden and non-hidden minima agree up to terms of order $O(d^{-1/2})$, providing limited explanatory power. Consequently, our analysis of hidden minima proceeds instead via curves along which the loss is minimized or maximized. The main result is that arcs emanating from hidden minima differ, characteristically, by their structure and symmetry, precisely on account of the $O(d^{-1/2})$-eigenvalue terms absent from previous analyses.
Authors: Bangchen Yin, Yue Yin, Yuda W. Tang, Hai Xiao
Abstract: Machine learning force fields (MLFFs) are a promising approach to balance the accuracy of quantum mechanics with the efficiency of classical potentials, yet selecting an optimal model amid increasingly diverse architectures that delivers reliable force predictions and stable simulations remains a core pratical challenge. Here we introduce EL-MLFFs, an ensemble learning framework that uses a stacking methodology to integrate predictions from diverse base MLFFs. Our approach constructs a graph representation where a graph neural network (GNN) acts as a meta-model to refine the initial force predictions. We present two meta-model architectures: a computationally efficient direct fitting model and a physically-principled conservative model that ensures energy conservation. The framework is evaluated on a diverse range of systems, including single molecules (methane), surface chemistry (methanol/Cu(100)), molecular dynamics benchmarks (MD17), and the MatPES materials dataset. Results show that EL-MLFFs improves predictive accuracy across these domains. For molecular systems, it reduces force errors and improves the simulation stability compared to base models. For materials, the method yields lower formation energy errors on the WBM test set. The EL- MLFFs framework offers a systematic approach to address challenges of model selection and the accuracy-stability trade-off in molecular and materials simulations.
Authors: Xin Huang, Weipeng Zhuo, Minh Phu Vuong, Shiju Li, Jongryool Kim, Bradley Rees, Chul-Ho Lee
Abstract: Recently, distributed GNN training frameworks, such as DistDGL and PyG, have been developed to enable training GNN models on large graphs by leveraging multiple GPUs in a distributed manner. Despite these advances, their memory requirements are still excessively high, thereby hindering GNN training on large graphs using commodity workstations. In this paper, we propose SDT-GNN, a streaming-based distributed GNN training framework. Unlike the existing frameworks that load the entire graph in memory, it takes a stream of edges as input for graph partitioning to reduce the memory requirement for partitioning. It also enables distributed GNN training even when the aggregated memory size of GPUs is smaller than the size of the graph and feature data. Furthermore, to improve the quality of partitioning, we propose SPRING, a novel streaming partitioning algorithm for distributed GNN training. We demonstrate the effectiveness and efficiency of SDT-GNN on seven large public datasets. SDT-GNN has up to 95% less memory footprint than DistDGL and PyG without sacrificing the prediction accuracy. SPRING also outperforms state-of-the-art streaming partitioning algorithms significantly.
Authors: Ruqian Zhang, Yijiao Zhang, Annie Qu, Zhongyi Zhu, Juan Shen
Abstract: The popularity of transfer learning stems from the fact that it can borrow information from useful auxiliary datasets. Existing statistical transfer learning methods usually adopt a global similarity measure between the source data and the target data, which may lead to inefficiency when only partial information is shared. In this paper, we propose a novel Bayesian transfer learning method named ``CONCERT'' to allow robust partial information transfer for high-dimensional data analysis. A conditional spike-and-slab prior is introduced in the joint distribution of target and source parameters for information transfer. By incorporating covariate-specific priors, we can characterize partial similarities and integrate source information collaboratively to improve the performance on the target. In contrast to existing work, the CONCERT is a one-step procedure which achieves variable selection and information transfer simultaneously. We establish variable selection consistency, as well as estimation and prediction error bounds for CONCERT. Our theory demonstrates the covariate-specific benefit of transfer learning. To ensure the scalability of the algorithm, we adopt the variational Bayes framework to facilitate implementation. Extensive experiments and two real data applications showcase the validity and advantages of CONCERT over existing cutting-edge transfer learning methods.
Authors: Yiyuan Yang, Ming Jin, Haomin Wen, Chaoli Zhang, Yuxuan Liang, Lintao Ma, Yi Wang, Chenghao Liu, Bin Yang, Zenglin Xu, Shirui Pan, Qingsong Wen
Abstract: Diffusion models have been widely used in time series and spatio-temporal data, enhancing generative, inferential, and downstream capabilities. These models are applied across diverse fields such as healthcare, recommendation, climate, energy, audio, and traffic. By separating applications for time series and spatio-temporal data, we offer a structured perspective on model category, task type, data modality, and practical application domain. This study aims to provide a solid foundation for researchers and practitioners, inspiring future innovations that tackle traditional challenges and foster novel solutions in diffusion model-based data mining tasks and applications. For more detailed information, we have open-sourced a repository at https://github.com/yyysjz1997/Awesome-TimeSeries-SpatioTemporal-Diffusion-Model.
URLs: https://github.com/yyysjz1997/Awesome-TimeSeries-SpatioTemporal-Diffusion-Model.
Authors: Nicolas B\'ereux, Aur\'elien Decelle, Cyril Furtlehner, Lorenzo Rosset, Beatriz Seoane
Abstract: Restricted Boltzmann Machines (RBMs) are powerful tools for modeling complex systems and extracting insights from data, but their training is hindered by the slow mixing of Markov Chain Monte Carlo (MCMC) processes, especially with highly structured datasets. In this study, we build on recent theoretical advances in RBM training and focus on the stepwise encoding of data patterns into singular vectors of the coupling matrix, significantly reducing the cost of generating new samples and evaluating the quality of the model, as well as the training cost in highly clustered datasets. The learning process is analogous to the thermodynamic continuous phase transitions observed in ferromagnetic models, where new modes in the probability measure emerge in a continuous manner. We leverage the continuous transitions in the training process to define a smooth annealing trajectory that enables reliable and computationally efficient log-likelihood estimates. This approach enables online assessment during training and introduces a novel sampling strategy called Parallel Trajectory Tempering (PTT) that outperforms previously optimized MCMC methods. To mitigate the critical slowdown effect in the early stages of training, we propose a pre-training phase. In this phase, the principal components are encoded into a low-rank RBM through a convex optimization process, facilitating efficient static Monte Carlo sampling and accurate computation of the partition function. Our results demonstrate that this pre-training strategy allows RBMs to efficiently handle highly structured datasets where conventional methods fail. Additionally, our log-likelihood estimation outperforms computationally intensive approaches in controlled scenarios, while the PTT algorithm significantly accelerates MCMC processes compared to conventional methods.
Authors: Namjoon Suh, Yuning Yang, Din-Yin Hsieh, Qitong Luan, Shirong Xu, Shixiang Zhu, Guang Cheng
Abstract: We present TimeAutoDiff, a unified latent-diffusion framework for four fundamental time-series tasks: unconditional generation, missing-data imputation, forecasting, and time-varying-metadata conditional generation. The model natively supports heterogeneous features including continuous, binary, and categorical variables. We unify all tasks using a masked-modeling strategy in which a binary mask specifies which time-series cells are observed and which must be generated. TimeAutoDiff combines a lightweight variational autoencoder, which maps mixed-type features into a continuous latent sequence, with a diffusion model that learns temporal dynamics in this latent space. Two architectural choices provide strong speed and scalability benefits. The diffusion model samples an entire latent trajectory at once rather than denoising one timestep at a time, greatly reducing reverse-diffusion calls. In addition, the VAE compresses along the feature axis, enabling efficient modeling of wide tables in a low-dimensional latent space. Empirical evaluation shows that TimeAutoDiff matches or surpasses strong baselines in synthetic sequence fidelity and consistently improves imputation and forecasting performance. Metadata conditioning enables realistic scenario exploration, allowing users to edit metadata sequences and produce coherent counterfactual trajectories that preserve cross-feature dependencies. Ablation studies highlight the importance of the VAE's feature encoding and key components of the denoiser. A distance-to-closest-record audit further indicates that the model generalizes without excessive memorization. Code is available at https://github.com/namjoonsuh/TimeAutoDiff
Authors: Mike Li, Daksh Mittal, Hongseok Namkoong, Shangzhou Xia
Abstract: The performance of ML models degrades when the training population is different from that seen under operation. Towards assessing distributional robustness, we study the worst-case performance of a model over all subpopulations of a given size, defined with respect to core attributes Z. This notion of robustness can consider arbitrary (continuous) attributes Z, and automatically accounts for complex intersectionality in disadvantaged groups. We develop a scalable yet principled two-stage estimation procedure that can evaluate the robustness of state-of-the-art models. We prove that our procedure enjoys several finite-sample convergence guarantees, including dimension-free convergence. Instead of overly conservative notions based on Rademacher complexities, our evaluation error depends on the dimension of Z only through the out-of-sample error in estimating the performance conditional on Z. On real datasets, we demonstrate that our method certifies the robustness of a model and prevents deployment of unreliable models.
Authors: Pohsun Feng, Ziqian Bi, Yizhu Wen, Benji Peng, Junyu Liu, Caitlyn Heqi Yin, Tianyang Wang, Keyu Chen, Sen Zhang, Ming Li, Jiawei Xu, Ming Liu, Xuanhe Pan, Jinlang Wang, Xinyuan Song, Qian Niu
Abstract: A comprehensive guide to Automated Machine Learning (AutoML) is presented, covering fundamental principles, practical implementations, and future trends. The paper is structured to assist both beginners and experienced practitioners, with detailed discussions on popular AutoML tools such as TPOT, AutoGluon, and Auto-Keras. Emerging topics like Neural Architecture Search (NAS) and AutoML's applications in deep learning are also addressed. It is anticipated that this work will contribute to ongoing research and development in the field of AI and machine learning.
Authors: Tengfei Cheng, Yangdi Huang, Ling Xiao, Yunxuan Dong
Abstract: Tidal energy is one of the key components in increasing the penetration of renewable energy. High tidal energy penetration into the electrical grid depends on accurate tidal current speed forecasting. Model inaccuracies hinder forecast accuracy. Previous research primarily used physical models to forecast tidal current speed, yet tidal current variations influenced by the orbital periods of celestial bodies make accurate physical modeling challenging. Research on the multi-periodicity of tides is crucial for forecasting tidal current speed. We propose the Wavelet-Enhanced Convolutional Network to learn multi-periodicity. The framework embeds intra-period and inter-period variations of one-dimensional tidal current data into the rows and columns, respectively, of a two-dimensional tensor. Then, the two-dimensional variations of the sequence can be processed by convolutional kernels. We integrate a time-frequency analysis method into the framework to further address local periodic features. Additionally, to enhance the framework's stability, we optimize the framework's hyperparameters with the Tree-structured Parzen Estimator. The proposed framework captures multi-periodic dependencies in tidal current data. Numerical results show a 10-step average Mean Absolute Error of 0.025, with at least a 1.18% error reduction compared to other baselines. Further ablation studies show a 1.4% reduction in Mean Absolute Percentage Error on the data with artificially added periodic fluctuations.
Authors: Shubhajit Roy, Hrriday Ruparel, Kishan Ved, Anirban Dasgupta
Abstract: Scalability of Graph Neural Networks (GNNs) remains a significant challenge. To tackle this, methods like coarsening, condensation, and computation trees are used to train on a smaller graph, resulting in faster computation. Nonetheless, prior research has not adequately addressed the computational costs during the inference phase. This paper presents a novel approach to improve the scalability of GNNs by reducing computational burden during the inference phase using graph coarsening. We demonstrate two different methods -- Extra Nodes and Cluster Nodes. Our study extends the application of graph coarsening for graph-level tasks, including graph classification and graph regression. We conduct extensive experiments on multiple benchmark datasets to evaluate the performance of our approach. Our results show that the proposed method achieves orders of magnitude improvements in single-node inference time compared to traditional approaches. Furthermore, it significantly reduces memory consumption for node and graph classification and regression tasks, enabling efficient training and inference on low-resource devices where conventional methods are impractical. Notably, these computational advantages are achieved while maintaining competitive performance relative to baseline models.
Authors: Shuo Zhang, Jian K. Liu
Abstract: Protein language models (PLMs) have demonstrated remarkable capabilities in learning relationships between protein sequences and functions. However, finetuning these large models requires substantial computational resources, often with suboptimal task-specific results. This study investigates how parameter-efficient finetuning via LoRA can enhance protein property prediction while significantly reducing computational demands. By applying LoRA to ESM-2 and ESM-C models of varying sizes and evaluating 10 diverse protein property prediction tasks, we demonstrate that smaller models with LoRA adaptation can match or exceed the performance of larger models without adaptation. Additionally, we integrate contact map information through a multi-head attention mechanism, improving model comprehension of structural features. Our systematic analysis reveals that LoRA finetuning enables faster convergence, better performance, and more efficient resource utilization, providing practical guidance for protein research applications in resource-constrained environments. The code is available at https://github.com/jiankliu/SeqProFT.
Authors: Yikang Gui, Prashant Doshi
Abstract: Inverse reinforcement learning (IRL) has progressed significantly toward accurately learning the underlying rewards in both discrete and continuous domains from behavior data. The next advance is to learn {\em intrinsic} preferences in ways that produce useful behavior in settings or tasks which are different but aligned with the observed ones. In the context of robotic applications, this helps integrate robots into processing lines involving new tasks (with shared intrinsic preferences) without programming from scratch. We introduce a method to inversely learn an abstract reward function from behavior trajectories in two or more differing instances of a domain. The abstract reward function is then used to learn task behavior in another separate instance of the domain. This step offers evidence of its transferability and validates its correctness. We evaluate the method on trajectories in tasks from multiple domains in OpenAI's Gym testbed and AssistiveGym and show that the learned abstract reward functions can successfully learn task behaviors in instances of the respective domains, which have not been seen previously.
Authors: Kristof Meding
Abstract: What constitutes a fair decision? This question is not only difficult for humans but becomes more challenging when Artificial Intelligence (AI) models are used. In light of discriminatory algorithmic behaviors, the EU has recently passed the AI Act, which mandates specific rules for high-risk systems, incorporating both traditional legal non-discrimination regulations and machine learning based algorithmic fairness concepts. This paper aims to bridge these two different concepts in the AI Act through: First, a necessary high-level introduction of both concepts targeting legal and computer science-oriented scholars, and second, an in-depth analysis of the AI Act's relationship between legal non-discrimination regulations and algorithmic fairness. Our analysis reveals three key findings: (1.) Most non-discrimination regulations target only high-risk AI systems. (2.) The regulation of high-risk systems encompasses both data input requirements and output monitoring, though these regulations are partly inconsistent and raise questions of computational feasibility. (3.) Finally, we consider the possible (future) interaction of classical EU non-discrimination law and the AI Act regulations. We recommend developing more specific auditing and testing methodologies for AI systems. This paper aims to serve as a foundation for future interdisciplinary collaboration between legal scholars and computer science-oriented machine learning researchers studying discrimination in AI systems.
Authors: Chunyu Lei, Guang-Ze Chen, C. L. Philip Chen, Tong Zhang
Abstract: The state-of-the-art online learning models generally conduct a single online gradient descent when a new sample arrives and thus suffer from suboptimal model weights. To this end, we introduce an online broad learning system framework with closed-form solutions for each online update. Different from employing existing incremental broad learning algorithms for online learning tasks, which tend to incur degraded accuracy and expensive online update overhead, we design an effective weight estimation algorithm and an efficient online updating strategy to remedy the above two deficiencies, respectively. Specifically, an effective weight estimation algorithm is first developed by replacing notorious matrix inverse operations with Cholesky decomposition and forward-backward substitution to improve model accuracy. Second, we devise an efficient online updating strategy that dramatically reduces online update time. Theoretical analysis exhibits the splendid error bound and low time complexity of our model. The most popular test-then-training evaluation experiments on various real-world datasets prove its superiority and efficiency. Furthermore, our framework is naturally extended to data stream scenarios with concept drift and exceeds state-of-the-art baselines.
Authors: Dexiong Chen, Markus Krimmel, Karsten Borgwardt
Abstract: We introduce AutoGraph, a scalable autoregressive model for attributed graph generation using decoder-only transformers. By flattening graphs into random sequences of tokens through a reversible process, AutoGraph enables modeling graphs as sequences without relying on additional node features that are expensive to compute, in contrast to diffusion-based approaches. This results in sampling complexity and sequence lengths that scale optimally linearly with the number of edges, making it scalable and efficient for large, sparse graphs. A key success factor of AutoGraph is that its sequence prefixes represent induced subgraphs, creating a direct link to sub-sentences in language modeling. Empirically, AutoGraph achieves state-of-the-art performance on synthetic and molecular benchmarks, with up to 100x faster generation and 3x faster training than leading diffusion models. It also supports substructure-conditioned generation without fine-tuning and shows promising transferability, bridging language modeling and graph generation to lay the groundwork for graph foundation models. Our code is available at https://github.com/BorgwardtLab/AutoGraph.
Authors: Yize Wu, Ke Gao, Ling Li, Yanjun Wu
Abstract: Speculative decoding is an effective and lossless method for Large Language Model (LLM) inference acceleration. It employs a smaller model to generate a draft token sequence, which is then verified by the original base model. In multi-GPU systems, inference latency can be further reduced through tensor parallelism (TP), while the optimal TP size of the draft model is typically smaller than that of the base model, leading to GPU idling during the drafting stage. We observe that such inefficiency stems from the sequential execution of layers, which is seemingly natural but actually unnecessary. Therefore, we propose EasySpec, a layer-parallel speculation strategy that optimizes the efficiency of multi-GPU utilization. EasySpec breaks the inter-layer data dependencies in the draft model, enabling multiple layers to run simultaneously across multiple devices as 'fuzzy' speculation. After each drafting-and-verification iteration, the draft model's key-value cache is calibrated in a single forward pass, preventing long-term fuzzy-error accumulation at minimal additional latency. EasySpec is a training-free and plug-in method. We evaluated EasySpec on several mainstream open-source LLMs, using smaller versions of models from the same series as drafters. The results demonstrate that EasySpec can achieve a peak speedup of 4.17x compared to vanilla decoding, while preserving the original distributions of the base LLMs. Specifically, the drafting stage can be accelerated by up to 1.62x with a maximum speculation accuracy drop of only 7%. The code is available at https://github.com/Yize-Wu/EasySpec.
Authors: Anneke von Seeger, Dongmian Zou, Gilad Lerman
Abstract: Unsupervised domain adaptation (UDA) aims to improve model performance on an unlabeled target domain using a related, labeled source domain. A common approach aligns source and target feature distributions by minimizing a distance between them, often using symmetric measures such as maximum mean discrepancy (MMD). However, these methods struggle when target data is scarce. We propose a novel UDA framework that leverages Stein discrepancy, an asymmetric measure that depends on the target distribution only through its score function, making it particularly suitable for low-data target regimes. Our proposed method has kernelized and adversarial forms and supports flexible modeling of the target distribution via Gaussian, GMM, or VAE models. We derive a generalization bound on the target error and a convergence rate for the empirical Stein discrepancy in the two-sample setting. Empirically, our method consistently outperforms prior UDA approaches under limited target data across multiple benchmarks.
Authors: Flavio Giorgi, Fabiano Veglianti, Fabrizio Silvestri, Gabriele Tolomei
Abstract: Overfitting is a well-known issue in machine learning that occurs when a model struggles to generalize its predictions to new, unseen data beyond the scope of its training set. Traditional techniques to mitigate overfitting include early stopping, data augmentation, and regularization. In this work, we demonstrate that the degree of overfitting of a trained model is correlated with the ability to generate counterfactual examples. The higher the overfitting, the easier it will be to find a valid counterfactual example for a randomly chosen input data point. Therefore, we introduce CF-Reg, a novel regularization term in the training loss that controls overfitting by ensuring enough margin between each instance and its corresponding counterfactual. Experiments conducted across multiple datasets and models show that our counterfactual regularizer generally outperforms existing regularization techniques.
Authors: Nian Ran, Yue Wang, Xiaoyuan Zhang, Zhongzheng Li, Qingsong Ran, Wenhao Li, Richard Allmendinger
Abstract: Molecular design involves an enormous and irregular search space, where traditional optimizers such as Bayesian optimization, genetic algorithms, and generative models struggle to leverage expert knowledge or handle complex feedback. Recently, LLMs have been used as optimizers, achieving promising results on benchmarks such as PMO. However, existing approaches rely only on prompting or extra training, without mechanisms to handle complex feedback or maintain scalable memory. In particular, the common practice of appending or summarizing experiences at every query leads to redundancy, degraded exploration, and ultimately poor final outcomes under large-scale iterative search. We introduce ExLLM (Experience-Enhanced LLM optimization), an LLM-as-optimizer framework with three components: (1) a compact, evolving experience snippet tailored to large discrete spaces that distills non-redundant cues and improves convergence at low cost; (2) a simple yet effective k-offspring scheme that widens exploration per call and reduces orchestration cost; and (3) a lightweight feedback adapter that normalizes objectives for selection while formatting constraints and expert hints for iteration. ExLLM sets new state-of-the-art results on PMO and generalizes strongly in our setup, it sets records on circle packing and stellarator design, and yields consistent gains across additional domains requiring only a task-description template and evaluation functions to transfer.
Authors: Afonso Louren\c{c}o, Jo\~ao Rodrigo, Jo\~ao Gama, Goreti Marreiros
Abstract: The Internet of Things generates massive data streams, with edge computing emerging as a key enabler for online IoT applications and 5G networks. Edge solutions facilitate real-time machine learning inference, but also require continuous adaptation to concept drifts. While extensions of the Very Fast Decision Tree (VFDT) remain state-of-the-art for tabular stream mining, their unregulated growth limits efficiency, particularly in ensemble settings where post-pruning at the individual tree level is seldom applied. This paper presents DFDT, a novel memory-constrained algorithm for online learning. DFDT employs activity-aware pre-pruning, dynamically adjusting splitting criteria based on leaf node activity: low-activity nodes are deactivated to conserve resources, moderately active nodes split under stricter conditions, and highly active nodes leverage a skipping mechanism for accelerated growth. Additionally, adaptive grace periods and tie thresholds allow DFDT to modulate splitting decisions based on observed data variability, enhancing the accuracy-memory-runtime trade-off while minimizing the need for hyperparameter tuning. An ablation study reveals three DFDT variants suited to different resource profiles. Fully compatible with existing ensemble frameworks, DFDT provides a drop-in alternative to standard VFDT-based learners.
Authors: Moxin Li, Yuantao Zhang, Wenjie Wang, Wentao Shi, Zhuo Liu, Fuli Feng, Tat-Seng Chua
Abstract: Multi-Objective Alignment (MOA) aims to align LLMs' responses with multiple human preference objectives, with Direct Preference Optimization (DPO) emerging as a prominent approach. However, we find that DPO-based MOA approaches suffer from widespread preference conflicts in the data, where different objectives favor different responses. This results in conflicting optimization directions, hindering the optimization on the Pareto Front. To address this, we propose to construct Pareto-optimal responses to resolve preference conflicts. To efficiently obtain and utilize such responses, we propose a self-improving DPO framework that enables LLMs to self-generate and select Pareto-optimal responses for self-supervised preference alignment. Extensive experiments on two datasets demonstrate the superior Pareto Front achieved by our framework compared to various baselines. Code is available at https://github.com/zyttt-coder/SIPO.
Authors: Shuyi Chen, Ferdinando Fioretto, Feng Qiu, Shixiang Zhu
Abstract: Extreme hazard events such as wildfires and hurricanes increasingly threaten power systems, causing widespread outages and disrupting critical services. Recently, predict-then-optimize approaches have gained traction in grid operations, where system functionality forecasts are first generated and then used as inputs for downstream decision-making. However, this two-stage method often results in a misalignment between prediction and optimization objectives, leading to suboptimal resource allocation. To address this, we propose predict-all-then-optimize-globally (PATOG), a framework that integrates outage prediction with globally optimized interventions. At its core, our global-decision-focused (GDF) neural ODE model captures outage dynamics while optimizing resilience strategies in a decision-aware manner. Unlike conventional methods, our approach ensures spatially and temporally coherent decision-making, improving both predictive accuracy and operational efficiency. Experiments on synthetic and real-world datasets demonstrate significant improvements in outage prediction consistency and grid resilience.
Authors: Han Wan, Qi Wang, Yuan Mi, Hao Sun
Abstract: Simulation of spatiotemporal systems governed by partial differential equations is widely applied in fields such as biology, chemistry, aerospace dynamics, and meteorology. Traditional numerical methods incur high computational costs due to the requirement of small time steps for accurate predictions. While machine learning has reduced these costs, long-term predictions remain challenged by error accumulation, particularly in scenarios with insufficient data or varying time scales, where stability and accuracy are compromised. Existing methods often neglect the effective utilization of multi-scale data, leading to suboptimal robustness in predictions. To address these issues, we propose a novel multi-scale learning framework, namely, the Physics-Informed Multi-Scale Recurrent Learning (PIMRL), to effectively leverage multi-scale data for spatiotemporal dynamics prediction. The PIMRL framework comprises two modules: the micro-scale module embeds physical knowledge into neural networks via pretraining, and the macro-scale module adopts a data-driven approach to learn the temporal evolution of physics in the latent space. Experimental results demonstrate that the PIMRL framework consistently achieves state-of-the-art performance across five benchmark datasets ranging from one to three dimensions, showing average improvements of over 9\% in both RMSE and MAE evaluation metrics, with maximum enhancements reaching up to 80%.
Authors: Ziyad Sheebaelhamd, Michael Tschannen, Michael Muehlebach, Claire Vernade
Abstract: Current transformer-based imitation learning approaches introduce discrete action representations and train an autoregressive transformer decoder on the resulting latent code. However, the initial quantization breaks the continuous structure of the action space thereby limiting the capabilities of the generative model. We propose a quantization-free method instead that leverages Generative Infinite-Vocabulary Transformers (GIVT) as a direct, continuous policy parametrization for autoregressive transformers. This simplifies the imitation learning pipeline while achieving state-of-the-art performance on a variety of popular simulated robotics tasks. We enhance our policy roll-outs by carefully studying sampling algorithms, further improving the results.
Authors: Reza Najian Asl, Yusuke Yamazaki, Kianoosh Taghikhani, Mayu Muramatsu, Markus Apel, Shahed Rezaei
Abstract: In this work, we introduce implicit Finite Operator Learning (iFOL) for the continuous and parametric solution of partial differential equations (PDEs) on arbitrary geometries. We propose a physics-informed encoder-decoder network to establish the mapping between continuous parameter and solution spaces. The decoder constructs the parametric solution field by leveraging an implicit neural field network conditioned on a latent or feature code. Instance-specific codes are derived through a PDE encoding process based on the second-order meta-learning technique. In training and inference, a physics-informed loss function is minimized during the PDE encoding and decoding. iFOL expresses the loss function in an energy or weighted residual form and evaluates it using discrete residuals derived from standard numerical PDE methods. This approach results in the backpropagation of discrete residuals during both training and inference. iFOL features several key properties: (1) its unique loss formulation eliminates the need for the conventional encode-process-decode pipeline previously used in operator learning with conditional neural fields for PDEs; (2) it not only provides accurate parametric and continuous fields but also delivers solution-to-parameter gradients without requiring additional loss terms or sensitivity analysis; (3) it can effectively capture sharp discontinuities in the solution; and (4) it removes constraints on the geometry and mesh, making it applicable to arbitrary geometries and spatial sampling (zero-shot super-resolution capability). We critically assess these features and analyze the network's ability to generalize to unseen samples across both stationary and transient PDEs. The overall performance of the proposed method is promising, demonstrating its applicability to a range of challenging problems in computational mechanics.
Authors: Muhammad Khalifa, Rishabh Agarwal, Lajanugen Logeswaran, Jaekyeom Kim, Hao Peng, Moontae Lee, Honglak Lee, Lu Wang
Abstract: Step-by-step verifiers -- also known as process reward models (PRMs) -- are a key ingredient for test-time scaling. PRMs require step-level supervision, making them expensive to train. This work aims to build data-efficient PRMs as verbalized step-wise reward models that verify every step in the solution by generating a verification chain-of-thought (CoT). We propose ThinkPRM, a long CoT verifier fine-tuned on orders of magnitude fewer process labels than those required by discriminative PRMs. Our approach capitalizes on the inherent reasoning abilities of long CoT models, and outperforms LLM-as-a-Judge and discriminative verifiers -- using only 1% of the process labels in PRM800K -- across several challenging benchmarks. Specifically, ThinkPRM beats the baselines on ProcessBench, MATH-500, and AIME '24 under best-of-N selection and reward-guided search. In an out-of-domain evaluation on a subset of GPQA-Diamond and LiveCodeBench, our PRM surpasses discriminative verifiers trained on the full PRM800K by 8% and 4.5%, respectively. Lastly, under the same token budget, ThinkPRM scales up verification compute more effectively compared to LLM-as-a-Judge, outperforming it by 7.2% on a subset of ProcessBench. Our work highlights the value of generative, long CoT PRMs that can scale test-time compute for verification while requiring minimal supervision for training. Our code, data, and models are released at https://github.com/mukhal/thinkprm.
Authors: Eran Rosenbluth, Martin Grohe
Abstract: We precisely characterize the expressivity of computable Recurrent Graph Neural Networks (recurrent GNNs). We prove that recurrent GNNs with finite-precision parameters, sum aggregation, and ReLU activation, can compute any graph algorithm that respects the natural message-passing invariance induced by the Color Refinement (or Weisfeiler-Leman) algorithm. While it is well known that the expressive power of GNNs is limited by this invariance [Morris et al., AAAI 2019; Xu et al., ICLR 2019], we establish that recurrent GNNs can actually match this limit. This is in contrast to non-recurrent GNNs, which have the power of Weisfeiler-Leman only in a very weak, "non-uniform", sense where each graph size requires a different GNN to compute with. Our construction introduces only a polynomial overhead in both time and space. Furthermore, we show that by incorporating random initialization, for connected graphs recurrent GNNs can express all graph algorithms. In particular, any polynomial-time graph algorithm can be emulated on connected graphs in polynomial time by a recurrent GNN with random initialization.
Authors: Kehan Long, Jorge Cort\'es, Nikolay Atanasov
Abstract: Establishing stability certificates for closed-loop systems under reinforcement learning (RL) policies is essential to move beyond empirical performance and offer guarantees of system behavior. Classical Lyapunov methods require a strict stepwise decrease in the Lyapunov function but such certificates are difficult to construct for learned policies. The RL value function is a natural candidate but it is not well understood how it can be adapted for this purpose. To gain intuition, we first study the linear quadratic regulator (LQR) problem and make two key observations. First, a Lyapunov function can be obtained from the value function of an LQR policy by augmenting it with a residual term related to the system dynamics and stage cost. Second, the classical Lyapunov decrease requirement can be relaxed to a generalized Lyapunov condition requiring only decrease on average over multiple time steps. Using this intuition, we consider the nonlinear setting and formulate an approach to learn generalized Lyapunov functions by augmenting RL value functions with neural network residual terms. Our approach successfully certifies the stability of RL policies trained on Gymnasium and DeepMind Control benchmarks. We also extend our method to jointly train neural controllers and stability certificates using a multi-step Lyapunov loss, resulting in larger certified inner approximations of the region of attraction compared to the classical Lyapunov approach. Overall, our formulation enables stability certification for a broad class of systems with learned policies by making certificates easier to construct, thereby bridging classical control theory and modern learning-based methods.
Authors: Jiawen Zhang, Zhenwei Zhang, Shun Zheng, Xumeng Wen, Jia Li, Jiang Bian
Abstract: Time-Series Foundation Models (TSFMs) are rapidly transitioning from research prototypes to core components of critical decision-making systems, driven by their impressive zero-shot forecasting capabilities. However, as their deployment surges, a critical blind spot remains: their fragility under adversarial attacks. This lack of scrutiny poses severe risks, particularly as TSFMs enter high-stakes environments vulnerable to manipulation. We present a systematic, diagnostic study arguing that for TSFMs, robustness is not merely a secondary metric but a prerequisite for trustworthy deployment comparable to accuracy. Our evaluation framework, explicitly tailored to the unique constraints of time series, incorporates normalized, sparsity-aware perturbation budgets and unified scale-invariant metrics across white-box and black-box settings. Across six representative TSFMs, we demonstrate that current architectures are alarmingly brittle: even small perturbations can reliably steer forecasts toward specific failure modes, such as trend flips and malicious drifts. We uncover TSFM-specific vulnerability patterns, including horizon-proximal brittleness, increased susceptibility with longer context windows, and weak cross-model transfer that points to model-specific failure modes rather than generic distortions. Finally, we show that simple adversarial fine-tuning offers a cost-effective path to substantial robustness gains, even with out-of-domain data. This work bridges the gap between TSFM capabilities and safety constraints, offering essential guidance for hardening the next generation of forecasting systems.
Authors: Shenao Zhang, Yaqing Wang, Yinxiao Liu, Tianqi Liu, Peter Grabowski, Eugene Ie, Zhaoran Wang, Yunxuan Li
Abstract: Large Language Models (LLMs) trained via Reinforcement Learning (RL) have exhibited strong reasoning capabilities and emergent reflective behaviors, such as rethinking and error correction, as a form of in-context exploration. However, the Markovian policy obtained from conventional RL training does not give rise to reflective exploration behaviors since the policy depends on the history only through the state and therefore has no incentive to enrich identical states with additional context. Instead, RL exploration is only useful during training to learn the optimal policy in a trial-and-error manner. Therefore, it remains unclear whether reflective reasoning will emerge during RL, or why it is beneficial. To remedy this, we recast reflective exploration within a Bayesian RL framework, which optimizes the expected return under a posterior distribution over Markov decision processes induced by the training data. This Bayesian formulation admits uncertainty-adaptive policies that, through belief updates, naturally incentivize information-gathering actions and induce self-reflection behaviors. Our resulting algorithm, BARL, instructs the LLM to stitch and switch strategies based on the observed outcomes, offering principled guidance on when and how the model should reflectively explore. Empirical results on both synthetic and mathematical reasoning tasks demonstrate that BARL outperforms conventional RL approaches, achieving superior test-time performance and token efficiency. Our code is available at https://github.com/shenao-zhang/BARL.
Authors: Nicolas Guerra, Nicholas H. Nelsen, Yunan Yang
Abstract: In scientific machine learning, models are routinely deployed with parameter values or boundary conditions far from those used in training. This paper studies the learning-where-to-learn problem of designing a training data distribution that minimizes average prediction error across a family of deployment regimes. A theoretical analysis shows how the training distribution shapes deployment accuracy. This motivates two adaptive algorithms based on bilevel or alternating optimization in the space of probability measures. Discretized implementations using parametric distribution classes or nonparametric particle-based gradient flows deliver optimized training distributions that outperform nonadaptive designs. Once trained, the resulting models exhibit improved sample complexity and robustness to distribution shift. This framework unlocks the potential of principled data acquisition for learning functions and solution operators of partial differential equations.
Authors: Patrick Vossler, Fan Xia, Yifan Mai, Adarsh Subbaswamy, Jean Feng
Abstract: Given the challenge of automatically evaluating free-form outputs from large language models (LLMs), an increasingly common solution is to use LLMs themselves as the judging mechanism, without any gold-standard scores. Implicitly, this practice accounts for only sampling variability (aleatoric uncertainty) and ignores uncertainty about judge quality (epistemic uncertainty). While this is justified if judges are perfectly accurate, it is unclear when such an approach is theoretically valid and practically robust. We study these questions for the task of ranking LLM candidates from a novel geometric perspective: for $M$-level scoring systems, both LLM judges and candidates can be represented as points on an $(M-1)$-dimensional probability simplex, where geometric concepts (e.g., triangle areas) correspond to key ranking concepts. This perspective yields intuitive theoretical conditions and visual proofs for when rankings are identifiable; for instance, we provide a formal basis for the ``folk wisdom'' that LLM judges are more effective for two-level scoring ($M=2$) than multi-level scoring ($M>2$). Leveraging the simplex, we design geometric Bayesian priors that encode epistemic uncertainty about judge quality and vary the priors to conduct sensitivity analyses. Experiments on LLM benchmarks show that rankings based solely on LLM judges are robust in many but not all datasets, underscoring both their widespread success and the need for caution. Our Bayesian method achieves substantially higher coverage rates than existing procedures, highlighting the importance of modeling epistemic uncertainty.
Authors: Anda Tang, Yiming Dong, Yutao Zeng, zhou Xun, Zhouchen Lin
Abstract: The expanding computational costs and limited resources underscore the critical need for budgeted-iteration training, which aims to achieve optimal learning within predetermined iteration budgets. While learning rate schedules fundamentally govern the performance of different networks and tasks, particularly in budgeted-iteration scenarios, their design remains largely heuristic, lacking theoretical foundations. In addition, the optimal learning rate schedule requires extensive trial-and-error selection, making the training process inefficient. In this work, we propose the Unified Budget-Aware (UBA) schedule, a theoretically grounded learning rate schedule that consistently outperforms commonly-used schedules among diverse architectures and tasks under different constrained training budgets. First, we bridge the gap by constructing a novel training budget-aware optimization framework, which explicitly accounts for the robustness to landscape curvature variations. From this framework, we derive the UBA schedule, controlled by a single hyper-parameter \varphi that provides a trade-off between flexibility and simplicity, eliminating the need for per-network numerical optimization. Moreover, we establish a theoretical connection between \varphi and the condition number, adding interpretation and justification to our approach. Besides, we prove the convergence for different values of \varphi. We offer practical guidelines for its selection via theoretical analysis and empirical results. Extensive experimental results show that UBA consistently surpasses the commonly-used schedules across diverse vision and language tasks, spanning network architectures (e.g., ResNet, OLMo) and scales, under different training-iteration budgets.
Authors: Jiahao Zhang, Yilong Wang, Zhiwei Zhang, Xiaorui Liu, Suhang Wang
Abstract: Graph unlearning methods aim to efficiently remove the impact of sensitive data from trained GNNs without full retraining, assuming that deleted information cannot be recovered. In this work, we challenge this assumption by introducing the graph unlearning inversion attack: given only black-box access to an unlearned GNN and partial graph knowledge, can an adversary reconstruct the removed edges? We identify two key challenges: varying probability-similarity thresholds for unlearned versus retained edges, and the difficulty of locating unlearned edge endpoints, and address them with TrendAttack. First, we derive and exploit the confidence pitfall, a theoretical and empirical pattern showing that nodes adjacent to unlearned edges exhibit a large drop in model confidence. Second, we design an adaptive prediction mechanism that applies different similarity thresholds to unlearned and other membership edges. Our framework flexibly integrates existing membership inference techniques and extends them with trend features. Experiments on four real-world datasets demonstrate that TrendAttack significantly outperforms state-of-the-art GNN membership inference baselines, exposing a critical privacy vulnerability in current graph unlearning methods.
Authors: Clinton Enwerem, Aniruddh G. Puranic, John S. Baras, Calin Belta
Abstract: Mainstream approximate action-value iteration reinforcement learning (RL) algorithms suffer from overestimation bias, leading to suboptimal policies in high-variance stochastic environments. Quantile-based action-value iteration methods reduce this bias by learning a distribution of the expected cost-to-go using quantile regression. However, ensuring that the learned policy satisfies safety constraints remains a challenge when these constraints are not explicitly integrated into the RL framework. Existing methods often require complex neural architectures or manual tradeoffs due to combined cost functions. To address this, we propose a risk-regularized quantile-based algorithm integrating Conditional Value-at-Risk (CVaR) to enforce safety without complex architectures. We also provide theoretical guarantees on the contraction properties of the risk-sensitive distributional Bellman operator in Wasserstein space, ensuring convergence to a unique cost distribution. Simulations of a mobile robot in a dynamic reach-avoid task show that our approach leads to more goal successes, fewer collisions, and better safety-performance trade-offs than risk-neutral methods.
Authors: Guoguo Ai, Hezhe Qiao, Hui Yan, Guansong Pang
Abstract: Semi-supervised graph anomaly detection (GAD) utilizes a small set of labeled normal nodes to identify abnormal nodes from a large set of unlabeled nodes in a graph. Current methods in this line posit that 1) normal nodes share a similar level of homophily and 2) the labeled normal nodes can well represent the homophily patterns in the normal class. However, this assumption often does not hold well since normal nodes in a graph can exhibit diverse homophily in real-world GAD datasets. In this paper, we propose RHO, namely Robust Homophily Learning, to adaptively learn such homophily patterns. RHO consists of two novel modules, adaptive frequency response filters (AdaFreq) and graph normality alignment (GNA). AdaFreq learns a set of adaptive spectral filters that capture different frequency components of the labeled normal nodes with varying homophily in the channel-wise and cross-channel views of node attributes. GNA is introduced to enforce consistency between the channel-wise and cross-channel homophily representations to robustify the normality learned by the filters in the two views. Experiments on eight real-world GAD datasets show that RHO can effectively learn varying, often under-represented, homophily in the small normal node set and substantially outperforms state-of-the-art competing methods. Code is available at https://github.com/mala-lab/RHO.
Authors: Soroush H. Zargarbashi, Mohammad Sadegh Akhondzadeh, Aleksandar Bojchevski
Abstract: For any black-box model, conformal prediction (CP) returns prediction sets guaranteed to include the true label with high adjustable probability. Robust CP (RCP) extends the guarantee to the worst case noise up to a pre-defined magnitude. For RCP, a well-established approach is to use randomized smoothing since it is applicable to any black-box model and provides smaller sets compared to deterministic methods. However, smoothing-based robustness requires many model forward passes per each input which is computationally expensive. We show that conformal prediction attains some robustness even with a single forward pass on a randomly perturbed input. Using any binary certificate we propose a single sample robust CP (RCP1). Our approach returns robust sets with smaller average set size compared to SOTA methods which use many (e.g. 100) passes per input. Our key insight is to certify the conformal procedure itself rather than individual conformity scores. Our approach is agnostic to the task (classification and regression). We further extend our approach to smoothing-based robust conformal risk control.
Authors: Wenxin Li, Chuan Wang, Hongdong Zhu, Qi Gao, Yin Ma, Hai Wei, Kai Wen
Abstract: In this work, we introduce a novel Quadratic Binary Optimization (QBO) framework for training a quantized neural network. The framework enables the use of arbitrary activation and loss functions through spline interpolation, while Forward Interval Propagation addresses the nonlinearities and the multi-layered, composite structure of neural networks via discretizing activation functions into linear subintervals. This preserves the universal approximation properties of neural networks while allowing complex nonlinear functions accessible to quantum solvers, broadening their applicability in artificial intelligence. Theoretically, we derive an upper bound on the approximation error and the number of Ising spins required by deriving the sample complexity of the empirical risk minimization problem from an optimization perspective. A key challenge in solving the associated large-scale Quadratic Constrained Binary Optimization (QCBO) model is the presence of numerous constraints. To overcome this, we adopt the Quantum Conditional Gradient Descent (QCGD) algorithm, which solves QCBO directly on quantum hardware. We establish the convergence of QCGD under a quantum oracle subject to randomness, bounded variance, and limited coefficient precision, and further provide an upper bound on the Time-To-Solution. To enhance scalability, we further incorporate a decomposed copositive optimization scheme that replaces the monolithic lifted model with sample-wise subproblems. This decomposition substantially reduces the quantum resource requirements and enables efficient low-bit neural network training. We further propose the usage of QCGD and Quantum Progressive Hedging (QPH) algorithm to efficiently solve the decomposed problem.
Authors: Malik Shahid Sultan, Hernando Ombao, Maurizio Filippone
Abstract: Granger Causality (GC) offers an elegant statistical framework to study the association between multivariate time series data. Vector autoregressive models (VAR) are simple and easy to fit, but have limited application because of their inherent inability to capture more complex (e.g., non-linear) associations. Numerous attempts have already been made in the literature that exploit the functional approximation power of deep neural networks (DNNs) for GC. However, these methods treat GC as a variable selection problem. We present a novel paradigm for investigating the learned GC from a single neural network used for joint modeling of all components of multivariate time series data, which is essentially linked with prediction and assessing the distribution shift in residuals. A deep learning model, with proper regularization, may learn the true GC structure when jointly used for all components of the time series when there is sufficient training data. We propose to uncover the learned GC structure by comparing the model uncertainty or distribution of the residuals when the past of everything is used as compared to the one where a specific time series component is dropped from the model. We also compare the effect of input layer dropout on the ability of a neural network to learn GC. We show that a well-regularized model can learn the true GC structure from the data without explicitly adding terms in the loss function that guide the model to select variables or perform sparse regression under specific settings. We also provide a comparison of deep learning architectures such as CNN, LSTM and transformer models on their ability to discover Granger Causality. The numerical experiments demonstrate that, compared to sparse regression models, a simple joint model is a strong baseline for learning the true GC which has the advantage that it does not require tuning of many extra hyper-parameters.
Authors: Wuxin Wang, Weicheng Ni, Lilan Huang, Tao Hao, Ben Fei, Shuo Ma, Taikang Yuan, Yanlai Zhao, Kefeng Deng, Xiaoyong Li, Hongze Leng, Boheng Duan, Lei Bai, Weimin Zhang, Kaijun Ren, Junqiang Song
Abstract: Artificial intelligence (AI)-driven models have the potential to revolutionize weather forecasting, but still rely on initial conditions generated by costly Numerical Weather Prediction (NWP) systems. Although recent end-to-end forecasting models attempt to bypass NWP systems, these methods lack scalable assimilation of new types of observational data. Here, we introduce XiChen, an observation-scalable fully AI-driven global weather forecasting system, wherein the entire pipeline, from Data Assimilation (DA) to medium-range forecasting, can be accomplished within only 15 seconds. XiChen is built upon a foundation model that is pre-trained for weather forecasting and subsequently fine-tuned to serve as both observation operators and DA models, thereby enabling the scalable assimilation of conventional and raw satellite observations. Furthermore, the integration of Four-Dimensional Variational (4DVar) knowledge ensures XiChen to achieve DA and medium-range forecasting accuracy comparable to operational NWP systems, with skillful forecasting lead time beyond 8.75 days. A key feature of XiChen is its ability to maintain physical balance constraints during DA, enabling observed variables to correct unobserved ones effectively. In single-point perturbation DA experiments, XiChen exhibits flow-dependent characteristics similar to those of traditional 4DVar systems. These results demonstrate that XiChen holds strong potential for fully AI-driven weather forecasting independent of NWP systems.
Authors: Bright Kwaku Manu, Trevor Reckell, Beckett Sterner, Petar Jevtic
Abstract: Stochastic Petri Nets (SPNs) are an increasingly popular tool of choice for modeling discrete-event dynamics in areas such as epidemiology and systems biology, yet their parameter estimation remains challenging in general and in particular when transition rates depend on external covariates and explicit likelihoods are unavailable. We introduce a neural-surrogate (neural-network-based approximation of the posterior distribution) framework that predicts the coefficients of known covariate-dependent rate functions directly from noisy, partially observed token trajectories. Our model employs a lightweight 1D Convolutional Residual Network trained end-to-end on Gillespie-simulated SPN realizations, learning to invert system dynamics under realistic conditions of event dropout. During inference, Monte Carlo dropout provides calibrated uncertainty bounds together with point estimates. On synthetic SPNs with $10\%$ missing events, our surrogate recovers rate-function coefficients with an $RMSE = 0.043$ and substantially runs faster than traditional Bayesian approaches. These results demonstrate that data-driven, likelihood-free surrogates can enable accurate, robust, and real-time parameter recovery in complex, partially observed discrete-event systems.
Authors: Boheng Li, Renjie Gu, Junjie Wang, Leyi Qi, Yiming Li, Run Wang, Zhan Qin, Tianwei Zhang
Abstract: Text-to-image (T2I) diffusion models have achieved impressive image generation quality and are increasingly fine-tuned for personalized applications. However, these models often inherit unsafe behaviors from toxic pretraining data, raising growing safety concerns. While recent safety-driven unlearning methods have made promising progress in suppressing model toxicity, they are found to be fragile to downstream fine-tuning, as we reveal that state-of-the-art methods largely fail to retain their effectiveness even when fine-tuned on entirely benign datasets. To mitigate this problem, in this paper, we propose ResAlign, a safety-driven unlearning framework with enhanced resilience against downstream fine-tuning. By modeling downstream fine-tuning as an implicit optimization problem with a Moreau envelope-based reformulation, ResAlign enables efficient gradient estimation to minimize the recovery of harmful behaviors. Additionally, a meta-learning strategy is proposed to simulate a diverse distribution of fine-tuning scenarios to improve generalization. Extensive experiments across a wide range of datasets, fine-tuning methods, and configurations demonstrate that ResAlign consistently outperforms prior unlearning approaches in retaining safety, while effectively preserving benign generation capability. Our code and pretrained models are publicly available at https://github.com/AntigoneRandy/ResAlign.
Authors: R{\i}za \"Oz\c{c}elik, Sarah de Ruiter, Francesca Grisoni
Abstract: The scarcity of molecules with desirable properties (i.e., `positive' molecules) is an inherent bottleneck for generative molecule design. To sidestep such obstacle, here we propose molecular task arithmetic: training a model on diverse and abundant negative examples to learn 'property directions' - without accessing any positively labeled data - and moving models in the opposite property directions to generate positive molecules. When analyzed on 33 design experiments with distinct molecular entities (small molecules, proteins), model architectures, and scales, molecular task arithmetic generated more diverse and successful designs than models trained on positive molecules in general. Moreover, we employed molecular task arithmetic in dual-objective and few-shot design tasks. We find that molecular task arithmetic can consistently increase the diversity of designs while maintaining desirable complex design properties, such as good docking scores to a protein. With its simplicity, data efficiency, and performance, molecular task arithmetic bears the potential to become the de facto transfer learning strategy for de novo molecule design.
Authors: Trung Nguyen, Md Masud Rana, Farjana Tasnim Mukta, Chang-Guo Zhan, Duc Duy Nguyen
Abstract: Accurate prediction of blood-brain barrier permeability (BBBP) is essential for central nervous system (CNS) drug development. While graph neural networks (GNNs) have advanced molecular property prediction, they often rely on molecular topology and neglect the three-dimensional geometric information crucial for modeling transport mechanisms. This paper introduces the geometric multi-color message-passing graph neural network (GMC-MPNN), a novel framework that enhances standard message-passing architectures by explicitly incorporating atomic-level geometric features and long-range interactions. Our model constructs weighted colored subgraphs based on atom types to capture the spatial relationships and chemical context that govern BBB permeability. We evaluated GMC-MPNN on three benchmark datasets for both classification and regression tasks, using rigorous scaffold-based splitting to ensure a robust assessment of generalization. The results demonstrate that GMC-MPNN consistently outperforms existing state-of-the-art models, achieving superior performance in both classifying compounds as permeable/non-permeable (AUC-ROC of 0.947 and 0.9212) and in regressing continuous permeability values (RMSE of 0.5628, Pearson correlation of 0.6947). An ablation study further quantified the impact of specific atom-pair interactions, revealing that the model's predictive power derives from its ability to learn from both common and rare, but chemically significant, functional motifs. By integrating spatial geometry into the graph representation, GMC-MPNN sets a new performance benchmark and offers a more accurate and generalizable tool for drug discovery pipelines.
Authors: Adit Vishnu, Abhay Shastry, Dhruva Kashyap, Chiranjib Bhattacharyya
Abstract: Machine learning with density operators, the mathematical foundation of quantum mechanics, is gaining prominence with rapid advances in quantum computing. Generative models based on density operators cannot yet handle tasks that are routinely handled by probabilistic models. The progress of latent variable models, a broad and influential class of probabilistic unsupervised models, was driven by the Expectation-Maximization framework. Deriving such a framework for density operators is challenging due to the non-commutativity of operators. To tackle this challenge, an inequality arising from the monotonicity of relative entropy is demonstrated to serve as an evidence lower bound for density operators. A minorant-maximization perspective on this bound leads to Density Operator Expectation Maximization (DO-EM), a general framework for training latent variable models defined through density operators. Through an information-geometric argument, the Expectation step in DO-EM is shown to be the Petz recovery map. The DO-EM algorithm is applied to Quantum Restricted Boltzmann Machines, adapting Contrastive Divergence to approximate the Maximization step gradient. Quantum interleaved Deep Boltzmann Machines and Quantum Gaussian-Bernoulli Restricted Boltzmann Machines, new models introduced in this work, outperform their probabilistic counterparts on generative tasks when trained with similar computational resources and identical hyperparameters.
Authors: Jiaxing Qiu, Dongliang Guo, Brynne Sullivan, Teague R. Henry, Thomas Hartvigsen
Abstract: In time series editing, we aim to modify some properties of a given time series without altering others. For example, when analyzing a hospital patient's blood pressure, we may add a sudden early drop and observe how it impacts their future while preserving other conditions. Existing diffusion-based editors rely on rigid, predefined attribute vectors as conditions and produce all-or-nothing edits through sampling. This attribute- and sampling-based approach limits flexibility in condition format and lacks customizable control over editing strength. To overcome these limitations, we introduce Instruction-based Time Series Editing, where users specify intended edits using natural language. This allows users to express a wider range of edits in a more accessible format. We then introduce InstructTime, the first instruction-based time series editor. InstructTime takes in time series and instructions, embeds them into a shared multi-modal representation space, then decodes their embeddings to generate edited time series. By learning a structured multi-modal representation space, we can easily interpolate between embeddings to achieve varying degrees of edit. To handle local and global edits together, we propose multi-resolution encoders. In our experiments, we use synthetic and real datasets and find that InstructTime is a state-of-the-art time series editor: InstructTime achieves high-quality edits with controllable strength, can generalize to unseen instructions, and can be easily adapted to unseen conditions through few-shot learning.
Authors: Navneet Verma, Ying Xie
Abstract: The increasing penetration of renewable energy sources in day-ahead energy markets introduces challenges in balancing supply and demand, ensuring grid resilience, and maintaining trust in decentralized trading systems. This paper proposes a novel framework that integrates the Proximal Policy Optimization (PPO) algorithm, a state-of-the-art reinforcement learning method, with blockchain technology to optimize automated trading strategies for prosumers in day-ahead energy markets. We introduce a comprehensive framework that employs RL agent for multi-objective energy optimization and blockchain for tamper-proof data and transaction management. Simulations using real-world data from the Electricity Reliability Council of Texas (ERCOT) demonstrate the effectiveness of our approach. The RL agent achieves demand-supply balancing within 2\% and maintains near-optimal supply costs for the majority of the operating hours. Moreover, it generates robust battery storage policies capable of handling variability in solar and wind generation. All decisions are recorded on an Algorand-based blockchain, ensuring transparency, auditability, and security - key enablers for trustworthy multi-agent energy trading. Our contributions include a novel system architecture, curriculum learning for robust agent development, and actionable policy insights for practical deployment.
Authors: Yu Lei, Jiayang Zhao, Yilei Zhao, Zhaoqi Zhang, Linyou Cai, Qianlong Xie, Xingxing Wang
Abstract: Modern auto-bidding systems are required to balance overall performance with diverse advertiser goals and real-world constraints, reflecting the dynamic and evolving needs of the industry. Recent advances in conditional generative models, such as transformers and diffusers, have enabled direct trajectory generation tailored to advertiser preferences, offering a promising alternative to traditional Markov Decision Process-based methods. However, these generative methods face significant challenges, such as the distribution shift between offline and online environments, limited exploration of the action space, and the necessity to meet constraints like marginal Cost-per-Mille (CPM) and Return on Investment (ROI). To tackle these challenges, we propose GRAD (Generative Reward-driven Ad-bidding with Mixture-of-Experts), a scalable foundation model for auto-bidding that combines an Action-Mixture-of-Experts module for diverse bidding action exploration with the Value Estimator of Causal Transformer for constraint-aware optimization. Extensive offline and online experiments demonstrate that GRAD significantly enhances platform revenue, highlighting its effectiveness in addressing the evolving and diverse requirements of modern advertisers. Furthermore, GRAD has been implemented in multiple marketing scenarios at Meituan, one of the world's largest online food delivery platforms, leading to a 2.18% increase in Gross Merchandise Value (GMV) and 10.68% increase in ROI.
Authors: Sangwoo Kwon, Seong Hoon Seo, Jae W. Lee, Yeonhong Park
Abstract: How can we effectively handle queries for on-device large language models (LLMs) with varying runtime constraints, such as latency and accuracy? Multi-scale quantization addresses this challenge by enabling memory-efficient runtime model adaptation of LLMs through the overlaying of multiple model variants quantized to different bitwidths. Meanwhile, an important question still remains open-ended: how can models be properly configured to match a target precision or latency? While mixed-precision offers a promising solution, we take this further by leveraging the key observation that the sensitivity of each layer dynamically changes across decoding steps. Building on this insight, we introduce DP-LLM, a novel mechanism that dynamically assigns precision to each layer based on input values. Experimental results across multiple models and benchmarks demonstrate that DP-LLM achieves a superior performance-latency trade-off, outperforming prior approaches.
Authors: Barak Gahtan, Alex M. Bronstein
Abstract: Deep temporal architectures such as TCNs achieve strong predictive performance on sequential data, yet theoretical understanding of their generalization remains limited. We address this gap through three contributions: introducing an evaluation methodology for temporal models, revealing surprising empirical phenomena about temporal dependence, and the first architecture-aware theoretical framework for dependent sequences. Fair-Comparison Methodology. We introduce evaluation protocols that fix effective sample size $N_{\text{eff}}$ to isolate temporal structure effects from information content. Empirical Findings. Applying this method reveals that under $N_{\text{eff}} = 2000$, strongly dependent sequences ($\rho = 0.8$) exhibit approx' $76\%$ smaller generalization gaps than weakly dependent ones ($\rho = 0.2$), challenging the conventional view that dependence universally impedes learning. However, observed convergence rates ($N_{\text{eff}}^{-1.21}$ to $N_{\text{eff}}^{-0.89}$) significantly exceed theoretical worst-case predictions ($N^{-0.5}$), revealing that temporal architectures exploit problem structure in ways current theory does not capture. Lastly, we develop the first architecture-aware generalization bounds for deep temporal models on exponentially $\beta$-mixing sequences. By embedding Golowich et al.'s i.i.d. class bound within a novel blocking scheme that partitions $N$ samples into approx' $B \approx N/\log N$ quasi-independent blocks, we establish polynomial sample complexity under convex Lipschitz losses. The framework achieves $\sqrt{D}$ depth scaling alongside the product of layer-wise norms $R = \prod_{\ell=1}^{D} M^{(\ell)}$, avoiding exponential dependence. While these bounds are conservative, they prove learnability and identify architectural scaling laws, providing worst-case baselines that highlight where future theory must improve.
Authors: Advait Parulekar, Litu Rout, Karthikeyan Shanmugam, Sanjay Shakkottai
Abstract: We study the problem of posterior sampling in the context of score based generative models. We have a trained score network for a prior $p(x)$, a measurement model $p(y|x)$, and are tasked with sampling from the posterior $p(x|y)$. Prior work has shown this to be intractable in KL (in the worst case) under well-accepted computational hardness assumptions. Despite this, popular algorithms for tasks such as image super-resolution, stylization, and reconstruction enjoy empirical success. Rather than establishing distributional assumptions or restricted settings under which exact posterior sampling is tractable, we view this as a more general "tilting" problem of biasing a distribution towards a measurement. Under minimal assumptions, we show that one can tractably sample from a distribution that is simultaneously close to the posterior of a noised prior in KL divergence and the true posterior in Fisher divergence. Intuitively, this combination ensures that the resulting sample is consistent with both the measurement and the prior. To the best of our knowledge these are the first formal results for (approximate) posterior sampling in polynomial time.
Authors: Xiang Li, Shanshan Wang, Chenglong Xiao
Abstract: The Maximum Clique Problem (MCP) is a foundational NP-hard problem with wide-ranging applications, yet no single algorithm consistently outperforms all others across diverse graph instances. This underscores the critical need for instance-aware algorithm selection, a domain that remains largely unexplored for the MCP. To address this gap, we propose a novel learning-based framework that integrates both traditional machine learning and graph neural networks. We first construct a benchmark dataset by executing four state-of-the-art exact MCP solvers on a diverse collection of graphs and extracting their structural features. An evaluation of conventional classifiers establishes Random Forest as a strong baseline and reveals that connectivity and topological features are key predictors of performance. Building on these insights, we develop GAT-MLP, a dual-channel model that combines a Graph Attention Network (GAT) to encode local graph structure with a Multilayer Perceptron (MLP) to model global features. Extensive experiments demonstrate that GAT-MLP achieves superior and consistent performance, significantly outperforming all baseline methods. Our results highlight the effectiveness of the dual-channel architecture and the promise of graph neural networks for combinatorial algorithm selection, achieving 90.43% accuracy in choosing the optimal solver. Code and models are available at: https://anonymous.4open.science/r/GAT-MLP-7E5F.
Authors: Tong Yang, Yu Huang, Yingbin Liang, Yuejie Chi
Abstract: Transformers have demonstrated remarkable capabilities in multi-step reasoning tasks. However, understandings of the underlying mechanisms by which they acquire these abilities through training remain limited, particularly from a theoretical standpoint. This work investigates how transformers learn to solve symbolic multi-step reasoning problems through chain-of-thought processes, focusing on path-finding in trees. We analyze two intertwined tasks: a backward reasoning task, where the model outputs a path from a goal node to the root, and a more complex forward reasoning task, where the model implements two-stage reasoning by first identifying the goal-to-root path and then reversing it to produce the root-to-goal path. Our theoretical analysis, grounded in the dynamics of gradient descent, shows that trained one-layer transformers can provably solve both tasks with generalization guarantees to unseen trees. In particular, our multi-phase training dynamics for forward reasoning elucidate how different attention heads learn to specialize and coordinate autonomously to solve the two subtasks in a single autoregressive path. These results provide a mechanistic explanation of how trained transformers can implement sequential algorithmic procedures. Moreover, they offer insights into the emergence of reasoning abilities, suggesting that when tasks are structured to take intermediate chain-of-thought steps, even shallow multi-head transformers can effectively solve problems that would otherwise require deeper architectures.
Authors: Xiaoxing Ren, Nicola Bastianello, Karl H. Johansson, Thomas Parisini
Abstract: We address distributed learning problems over undirected networks. Specifically, we focus on designing a novel ADMM-based algorithm that is jointly computation- and communication-efficient. Our design guarantees computational efficiency by allowing agents to use stochastic gradients during local training. Moreover, communication efficiency is achieved as follows: i) the agents perform multiple training epochs between communication rounds, and ii) compressed transmissions are used. We prove exact linear convergence of the algorithm in the strongly convex setting. We corroborate our theoretical results by numerical comparisons with state of the art techniques on a classification task.
Authors: Qifeng Hu, Shamsulhaq Basir, Inanc Senocak
Abstract: We present several key advances to the Physics and Equality Constrained Artificial Neural Networks (PECANN) framework, substantially improving its capacity to solve challenging partial differential equations (PDEs). Our enhancements broaden the framework's applicability and improve efficiency. First, we generalize the Augmented Lagrangian Method (ALM) to support multiple, independent penalty parameters for enforcing heterogeneous constraints. Second, we introduce a constraint aggregation technique to address inefficiencies associated with point-wise enforcement. Third, we incorporate a single Fourier feature mapping to capture highly oscillatory solutions with multi-scale features, where alternative methods often require multiple mappings or costlier architectures. Fourth, a novel time-windowing strategy enables seamless long-time evolution without relying on discrete time models. Fifth, and critically, we propose a conditionally adaptive penalty update (CAPU) strategy for ALM that accelerates the growth of Lagrange multipliers for constraints with larger violations, while enabling coordinated updates of multiple penalty parameters. CAPU accelerates the growth of Lagrange multipliers for selectively challenging constraints, enhancing constraint enforcement during training. We demonstrate the effectiveness of PECANN-CAPU across diverse problems, including the transonic rarefaction problem, reversible scalar advection by a vortex, high-wavenumber Helmholtz and Poisson's equations, and inverse heat source identification. The framework achieves competitive accuracy across all cases when compared with established methods and recent approaches based on Kolmogorov-Arnold networks. Collectively, these advances improve the robustness, computational efficiency, and applicability of PECANN to demanding problems in scientific computing.
Authors: Yajat Yadav, Patrick Mendoza, Jathin Korrapati
Abstract: Orthogonal Gradient Descent (OGD) has emerged as a powerful method for continual learning. However, its Euclidean projections do not leverage the underlying information-geometric structure of the problem, which can lead to suboptimal convergence in learning tasks. To address this, we propose incorporating the natural gradient into OGD and present \textbf{ONG (Orthogonal Natural Gradient Descent)}. ONG preconditions each new task-specific gradient with an efficient EKFAC approximation of the inverse Fisher information matrix, yielding updates that follow the steepest descent direction under a Riemannian metric. To preserve performance on previously learned tasks, ONG projects these natural gradients onto the orthogonal complement of prior tasks' natural gradients. We provide an initial theoretical justification for this procedure, introduce the Orthogonal Natural Gradient Descent (ONG) algorithm, and present preliminary results on the Permuted and Rotated MNIST benchmarks. Our preliminary results, however, indicate that a naive combination of natural gradients and orthogonal projections has potential issues. This finding has motivated continued future work focused on robustly reconciling these geometric perspectives to develop a continual learning method, establishing a more rigorous theoretical foundation with formal convergence guarantees, and extending empirical validation to large-scale continual learning benchmarks.
Authors: Weihai Zhi, Jiayan Guo, Shangyang Li
Abstract: The application of Vision-Language Models (VLMs) in medicine is critically hampered by the scarcity of high-quality, expert-annotated data. Supervised Fine-Tuning (SFT) on existing datasets often leads to poor generalization on unseen modalities and tasks, while Reinforcement Learning (RL), a promising alternative, is stymied by the lack of reliable reward signals in this data-scarce domain. To break this impasse, we introduce Generative Reward Learning for Medical Reasoning (MedGR$^2$), a novel framework that creates a self-improving virtuous cycle. MedGR$^2$ co-develops a data generator and a reward model, enabling the automated, continuous creation of high-quality, multi-modal medical data that serves as both a superior training source for SFT and RL. Our experiments demonstrate that SFT with MedGR$^2$-produced data already surpasses baselines trained on large-scale, human-curated datasets. Crucially, when leveraging this data for RL via Group Relative Policy Optimization (GRPO), our model achieves state-of-the-art cross-modality and cross-task generalization, significantly outperforming specialized RL-based methods. Furthermore, our compact model, empowered by MedGR$^2$, achieves performance competitive with foundation models possessing over 10 times more parameters. MedGR$^2$ presents a new paradigm for data-efficient learning in high-stakes domains, transforming the problem from data scarcity to data generation and unlocking the full potential of RL for building truly generalizable medical AI.
Authors: Ivana Kesi\'c, Alja\v{z} Blatnik, Carolina Fortuna, Bla\v{z} Bertalani\v{c}
Abstract: Global Navigation Satellite Systems (GNSS) are increasingly exposed to intentional jamming, threatening reliability when accurate positioning and timing are most critical. We address this problem by formulating interference mitigation as a dynamic graph regression task and propose JaGuard, a receiver-centric temporal graph neural network that estimates and corrects latitude and longitude errors. At each 1 Hz epoch, the satellite-receiver scene is represented as a heterogeneous star graph with time-varying satellite attributes such as SNR, azimuth and elevation. A single-layer HeteroGCLSTM fuses one-hop spatial context with short-term temporal dynamics to produce a 2D deviation estimate. We evaluate JaGuard on data collected from two commercial receivers under controlled conducted jamming using three jammer types (CW, 3xCW, FM) and six power levels from -45 to -70 dBm, each repeated 50 times across pre-jam, jam, and recovery phases. JaGuard outperforms strong multivariate baselines (TSMixer, uniform CNN, Seq2Point) in all conditions. Under severe jamming at -45 dBm, it achieves 3.64-7.74 cm MAE, improving to 1.59-1.90 cm for -60 to -70 dBm. On mixed-mode datasets, it attains 3.78 cm MAE on GP01 and 4.25 cm on U-blox 10. With only 10 percent of the training data, JaGuard remains ahead, reaching about 20 cm MAE compared to 36-42 cm for the baselines.
Authors: Hai Siong Tan, Kuancheng Wang, Rafe McBeth
Abstract: We present the fundamental theory and implementation guidelines underlying Evidential Physics-Informed Neural Network (E-PINN) -- a novel class of uncertainty-aware PINN. It leverages the marginal distribution loss function of evidential deep learning for estimating uncertainty of outputs, and infers unknown parameters of the PDE via a learned posterior distribution. Validating our model on two illustrative case studies -- the 1D Poisson equation with a Gaussian source and the 2D Fisher-KPP equation, we found that E-PINN generated empirical coverage probabilities that were calibrated significantly better than Bayesian PINN and Deep Ensemble methods. To demonstrate real-world applicability, we also present a brief case study on applying E-PINN to analyze clinical glucose-insulin datasets that have featured in medical research on diabetes pathophysiology.
Authors: Wei Lin, Qingyu Song, Hong Xu
Abstract: Zeroth-order (ZO) optimization provides a powerful framework for problems where explicit gradients are unavailable and have to be approximated using only queries to function value. The prevalent single-query approach is simple, but suffers from high estimation variance, motivating a multi-query paradigm to improves estimation accuracy. This, however, creates a critical trade-off: under a fixed budget of queries (i.e. cost), queries per iteration and the total number of optimization iterations are inversely proportional to one another. How to best allocate this budget is a fundamental, under-explored question. This work systematically resolves this query allocation problem. We analyze two aggregation methods: the de facto simple averaging (ZO-Avg), and a new Projection Alignment method (ZO-Align) we derive from local surrogate minimization. By deriving convergence rates for both methods that make the dependence on the number of queries explicit across strongly convex, convex, non-convex, and stochastic settings, we uncover a stark dichotomy: For ZO-Avg, we prove that using more than one query per iteration is always query-inefficient, rendering the single-query approach optimal. On the contrary, ZO-Align generally performs better with more queries per iteration, resulting in a full-subspace estimation as the optimal approach. Thus, our work clarifies that the multi-query problem boils down to a choice not about an intermediate query size, but between two classic algorithms, a choice dictated entirely by the aggregation method used. These theoretical findings are also consistently validated by extensive experiments.
Authors: Albert Kj{\o}ller Jacobsen, Johanna Marie Gegenfurtner, Georgios Arvanitidis
Abstract: It has been shown that perturbing the input during training implicitly regularises the gradient of the learnt function, leading to smoother models and enhancing generalisation. However, previous research mostly considered the addition of ambient noise in the input space, without considering the underlying structure of the data. In this work, we propose several strategies of adding geometry-aware input noise that accounts for the lower dimensional manifold the input space inhabits. We start by projecting ambient Gaussian noise onto the tangent space of the manifold. In a second step, the noise sample is mapped on the manifold via the associated geodesic curve. We also consider Brownian motion noise, which moves in random steps along the manifold. We show that geometry-aware noise leads to improved generalisation and robustness to hyperparameter selection on highly curved manifolds, while performing at least as well as training without noise on simpler manifolds. Our proposed framework extends to data manifolds approximated by generative models and we observe similar trends on the MNIST digits dataset.
Authors: Hanjiang Hu, Changliu Liu, Na Li, Yebin Wang
Abstract: Large Language Models (LLMs) have demonstrated remarkable capabilities in knowledge acquisition, reasoning, and tool use, making them promising candidates for autonomous agent applications. However, training LLM agents for complex multi-turn task planning faces significant challenges, including sparse episode-wise rewards, credit assignment across long horizons, and the computational overhead of reinforcement learning in multi-turn interaction settings. To this end, this paper introduces a novel approach that transforms multi-turn task planning into single-turn task reasoning problems, enabling efficient policy optimization through Group Relative Policy Optimization (GRPO) with dense and verifiable reward from expert trajectories. Our theoretical analysis shows that GRPO improvement on single-turn task reasoning results in a lower bound of the multi-turn success probability under the minimal turns, as well as the generalization to subtasks with shorter horizons. Experimental evaluation on the complex task planning benchmark demonstrates that our 1.5B parameter model trained with single-turn GRPO achieves superior performance compared to larger baseline models up to 14B parameters, with success rates of 70% for long-horizon planning tasks.
Authors: Shuofeng Zhang, Ard Louis
Abstract: For overparameterized linear regression with isotropic Gaussian design and minimum-$\ell_p$ interpolator $p\in(1,2]$, we give a unified, high-probability characterization for the scaling of the family of parameter norms $ \\{ \lVert \widehat{w_p} \rVert_r \\}_{r \in [1,p]} $ with sample size. We solve this basic, but unresolved question through a simple dual-ray analysis, which reveals a competition between a signal *spike* and a *bulk* of null coordinates in $X^\top Y$, yielding closed-form predictions for (i) a data-dependent transition $n_\star$ (the "elbow"), and (ii) a universal threshold $r_\star=2(p-1)$ that separates $\lVert \widehat{w_p} \rVert_r$'s which plateau from those that continue to grow with an explicit exponent. This unified solution resolves the scaling of *all* $\ell_r$ norms within the family $r\in [1,p]$ under $\ell_p$-biased interpolation, and explains in one picture which norms saturate and which increase as $n$ grows. We then study diagonal linear networks (DLNs) trained by gradient descent. By calibrating the initialization scale $\alpha$ to an effective $p_{\mathrm{eff}}(\alpha)$ via the DLN separable potential, we show empirically that DLNs inherit the same elbow/threshold laws, providing a predictive bridge between explicit and implicit bias. Given that many generalization proxies depend on $\lVert \widehat {w_p} \rVert_r$, our results suggest that their predictive power will depend sensitively on which $l_r$ norm is used.
Authors: Yulei Qin, Xiaoyu Tan, Zhengbao He, Gang Li, Haojia Lin, Zongyi Li, Zihan Xu, Yuchen Shi, Siqi Cai, Renting Rui, Shaofei Cai, Yuzheng Cai, Xuan Zhang, Sheng Ye, Ke Li, Xing Sun
Abstract: Reinforcement learning (RL) is the dominant paradigm for sharpening strategic tool use capabilities of LLMs on long-horizon, sparsely-rewarded agent tasks, yet it faces a fundamental challenge of exploration-exploitation trade-off. Existing studies stimulate exploration through the lens of policy entropy, but such mechanical entropy maximization is prone to RL instability due to the multi-turn distribution shifting. In this paper, we target the progressive exploration-exploitation balance under the guidance of the agent's own experiences without succumbing to either entropy collapsing or runaway divergence. We propose SPEAR, a self-imitation learning (SIL) recipe for training agentic LLMs. It extends the vanilla SIL, where a replay buffer stores good experience for off-policy update, by gradually steering the policy entropy across stages. Specifically, the proposed curriculum scheduling harmonizes intrinsic reward shaping and self-imitation to 1) expedite exploration via frequent tool interactions at the beginning, and 2) strengthen exploitation of successful tactics upon convergence towards familiarity with the environment. We also combine bag-of-tricks of industrial RL optimizations for a strong baseline Dr.BoT to demonstrate our effectiveness. In ALFWorld and WebShop, SPEAR increases the success rates of GRPO/GiGPO/Dr.BoT by up to 16.1%/5.1%/8.6% and 20.7%/11.8%/13.9%, respectively. In AIME24 and AIME25, SPEAR boosts Dr.BoT by up to 3.8% and 6.1%, respectively. Such gains incur only 10%-25% extra theoretical complexity and negligible runtime overhead in practice, demonstrating the plug-and-play scalability of SPEAR.
Authors: Dipan Maity
Abstract: Orthogonal momentum gradient updates have emerged to overcome the limitations of vector-based optimizers like Adam. The vector-based optimizer Adam suffers from high memory costs and ill-conditioned momentum gradient updates. However, traditional Orthogonal momentum approaches, such as SVD/QR decomposition, suffer from high computational and memory costs and underperform compared to well-tuned SGD with momentum.Recent advances, such as Muon, improve efficiency by applying momentum before orthogonalization and approximate orthogonal matrices via Newton-Schulz iterations, which gives better GPU utilization, active high TFLOPS, and reduces memory usage by up to 3x. Nevertheless, Muon(Vanilla) suffers from exploding attention logits and has cubic computation complexity. In this paper we , deep dive into orthogonal momentum gradient updates to find the main properties that help Muon to achieve remarkable performance.We propose \textbf{AuON} (Alternative Unit-norm momentum updates by Normalized nonlinear scaling), a linear-time optimizer that achieves strong performance without approximate orthogonal matrices, while preserving structural alignment and reconditioning ill-posed updates. AuON has an automatic (\textbf{"emergency brake"}) to handle exploding attention logits.. We further introduce a hybrid variant (\textbf{ Hybrid-AuON})that applies the linear transformations with Newton-Schulz iterations which out performs Muon in the language modeling tasks. Code is available at: https://github.com/ryyzn9/AuON
Authors: Ehimare Okoyomon, Arbel Yaniv, Christoph Goebel
Abstract: Voltage prediction in distribution grids is a critical yet difficult task for maintaining power system stability. Machine learning approaches, particularly Graph Neural Networks (GNNs), offer significant speedups but suffer from poor generalization when trained on limited or incomplete data. In this work, we systematically investigate the role of inductive biases in improving a model's ability to reliably learn power flow. Specifically, we evaluate three physics-informed strategies: (i) power-flow-constrained loss functions, (ii) complex-valued neural networks, and (iii) residual-based task reformulation. Using the ENGAGE dataset, which spans multiple low- and medium-voltage grid configurations, we conduct controlled experiments to isolate the effect of each inductive bias and assess both standard predictive performance and out-of-distribution generalization. Our study provides practical insights into which model assumptions most effectively guide learning for reliable and efficient voltage prediction in modern distribution networks.
Authors: Yen-Shan Chen, Sian-Yao Huang, Cheng-Lin Yang, Yun-Nung Chen
Abstract: Existing data poisoning attacks on retrieval-augmented generation (RAG) systems scale poorly because they require costly optimization of poisoned documents for each target phrase. We introduce Eyes-on-Me, a modular attack that decomposes an adversarial document into reusable Attention Attractors and Focus Regions. Attractors are optimized to direct attention to the Focus Region. Attackers can then insert semantic baits for the retriever or malicious instructions for the generator, adapting to new targets at near zero cost. This is achieved by steering a small subset of attention heads that we empirically identify as strongly correlated with attack success. Across 18 end-to-end RAG settings (3 datasets $\times$ 2 retrievers $\times$ 3 generators), Eyes-on-Me raises average attack success rates from 21.9 to 57.8 (+35.9 points, 2.6$\times$ over prior work). A single optimized attractor transfers to unseen black box retrievers and generators without retraining. Our findings establish a scalable paradigm for RAG data poisoning and show that modular, reusable components pose a practical threat to modern AI systems. They also reveal a strong link between attention concentration and model outputs, informing interpretability research.
Authors: Ruiyi Wang, Prithviraj Ammanabrolu
Abstract: We study what actually works and what doesn't for training large language models as agents via multi-turn reinforcement learning. Despite rapid progress, existing frameworks and definitions are fragmented, and there is no systematic formulation or analysis of which design choices matter across tasks. We address this gap by first breaking down the design space into three inter-related pillars -- environment, reward, and policy -- and empirically derive a recipe for training LLM agents in situated textual domains. In particular, we test TextWorld and ALFWorld, popular domains for testing situated embodied reasoning, as well as SWE-Gym for more software engineering style tasks. (i) For the environment, we analyze the impacts of task complexity in terms of sizes of the state and action spaces as well as optimal solution length, finding that even simple environments within a domain can provide signal on how well an agent can generalize to more complex tasks. (ii) For the reward, we ablate relative reward sparsity, observing that while dense turn-level rewards accelerate training, performance and stability is highly dependent on the choice of RL algorithm. (iii) And for the agent's policy, we explore the interplay between reward sparsity and biased (PPO, GRPO) and unbiased (RLOO) policy gradient methods in addition to showing how to find the optimal Supervised Fine-tuning (SFT) to RL training ratio given a fixed budget. We distill these findings into a training recipe that guides co-design across the three pillars, facilitating research and practical efforts in multi-turn agentic RL. Code: https://github.com/pearls-lab/meow-tea-taro
Authors: Kai Fukazawa, Kunal Mundada, Iman Soltani
Abstract: In safety-critical domains where online data collection is infeasible, offline reinforcement learning (RL) offers an attractive alternative but only if policies deliver high returns without incurring catastrophic lower-tail risk. Prior work on risk-averse offline RL achieves safety at the cost of value or model-based pessimism, and restricted policy classes that limit policy expressiveness, whereas diffusion/flow-based expressive generative policies trained with a behavioral-cloning (BC) objective have been used only in risk-neutral settings. Here, we address this gap by introducing the \textbf{Risk-Aware Multimodal Actor-Critic (RAMAC)}, which couples an expressive generative actor with a distributional critic and, to our knowledge, is the first model-free approach that learns \emph{risk-aware expressive generative policies}. RAMAC differentiates a composite objective that adds a Conditional Value-at-Risk (CVaR) term to a BC loss, achieving risk-sensitive learning in complex multimodal scenarios. Since out-of-distribution (OOD) actions are a major driver of catastrophic failures in offline RL, we further analyze OOD behavior under prior-anchored perturbation schemes from recent BC-regularized risk-averse offline RL. This clarifies why a behavior-regularized objective that directly constrains the expressive generative policy to the dataset support provides an effective, risk-agnostic mechanism for suppressing OOD actions in modern expressive policies. We instantiate RAMAC with a diffusion-based actor, using it both to illustrate the analysis in a 2-D risky bandit and to deploy OOD-action detectors on Stochastic-D4RL benchmarks, empirically validating our insights. Across these tasks, we observe consistent gains in $\mathrm{CVaR}_{0.1}$ while maintaining strong returns. Our implementation is available at GitHub: https://github.com/KaiFukazawa/RAMAC.git
Authors: Wendi Li, Changdae Oh, Sharon Li
Abstract: Optimistic exploration is central to improving sample efficiency in reinforcement learning with human feedback, yet existing exploratory bonus methods to incentivize exploration often fail to realize optimism. We provide a theoretical analysis showing that current formulations, under KL or $\alpha$-divergence regularization, unintentionally bias exploration toward high-probability regions of the reference model, thereby reinforcing conservative behavior instead of promoting discovery of uncertain regions. To address this pitfall, we introduce the General Exploratory Bonus (GEB), a novel theoretical framework that provably satisfies the optimism principle. GEB counteracts divergence-induced bias via reference-dependent reward regulation and unifies prior heuristic bonuses as special cases, while extending naturally across the full $\alpha$-divergence family. Empirically, GEB consistently outperforms baselines on alignment tasks across multiple divergence settings and large language model backbones. These results demonstrate that GEB offers both a principled and practical solution for optimistic exploration in RLHF.
Authors: Michal Sadowski, Tadija Radusinovi\'c, Maria Wyrzykowska, Lukasz Sztukiewicz, Jan Rzymkowski, Pawe{\l} W{\l}odarczyk-Pruszy\'nski, Miko{\l}aj Sacha, Piotr Kozakowski, Ruard van Workum, Stanislaw Kamil Jastrzebski
Abstract: Retrosynthesis is one of the domains transformed by the rise of generative models, and it is one where the problem of nonsensical or erroneous outputs (hallucinations) is particularly insidious: reliable assessment of synthetic plans is time-consuming, with automatic methods lacking. In this work, we present RetroTrim, a retrosynthesis system that successfully avoids nonsensical plans on a set of challenging drug-like targets. Compared to common baselines in the field, our system is not only the sole method that succeeds in filtering out hallucinated reactions, but it also results in the highest number of high-quality paths overall. The key insight behind RetroTrim is the combination of diverse reaction scoring strategies, based on machine learning models and existing chemical databases. We show that our scoring strategies capture different classes of hallucinations by analyzing them on a dataset of labeled retrosynthetic intermediates. This approach formed the basis of our winning solution to the Standard Industries \$1 million Retrosynthesis Challenge. To measure the performance of retrosynthesis systems, we propose a novel evaluation protocol for reactions and synthetic paths based on a structured review by expert chemists. Using this protocol, we compare systems on a set of 32 novel targets, curated to reflect recent trends in drug structures. While the insights behind our methodology are broadly applicable to retrosynthesis, our focus is on targets in the drug-like domain. By releasing our benchmark targets and the details of our evaluation protocol, we hope to inspire further research into reliable retrosynthesis.
Authors: Gyudong Kim, Hyukju Na, Jin Hyeon Kim, Hyunsung Jang, Jaemin Park, Jaegi Hwang, Namkoo Ha, Seungryong Kim, Young Geun Kim
Abstract: As training billion-scale transformers becomes increasingly common, employing multiple distributed GPUs along with parallel training methods has become a standard practice. However, existing transformer designs suffer from significant communication overhead, especially in Tensor Parallelism (TP), where each block's MHA-MLP connection requires an all-reduce communication. Through our investigation, we show that the MHA-MLP connections can be bypassed for efficiency, while the attention output of the first layer can serve as an alternative signal for the bypassed connection. Motivated by the observations, we propose FAL (First Attentions Last), an efficient transformer architecture that redirects the first MHA output to the MLP inputs of the following layers, eliminating the per-block MHA-MLP connections. This removes the all-reduce communication and enables parallel execution of MHA and MLP on a single GPU. We also introduce FAL+, which adds the normalized first attention output to the MHA outputs of the following layers to augment the MLP input for the model quality. Our evaluation shows that FAL reduces multi-GPU training time by up to 44%, improves single-GPU throughput by up to 1.18x, and achieves better perplexity compared to the baseline GPT. FAL+ achieves even lower perplexity without increasing the training time than the baseline. Codes are available at: https://github.com/CASL-KU/FAL
Authors: Xiangbo Deng, Cheng Chen, Peng Yang
Abstract: Detecting regime shifts in chaotic time series is hard because observation-space signals are entangled with intrinsic variability. We propose Parameter--Space Changepoint Detection (Param--CPD), a two--stage framework that first amortizes Bayesian inference of governing parameters with a neural posterior estimator trained by simulation-based inference, and then applies a standard CPD algorithm to the resulting parameter trajectory. On Lorenz--63 with piecewise-constant parameters, Param--CPD improves F1, reduces localization error, and lowers false positives compared to observation--space baselines. We further verify identifiability and calibration of the inferred posteriors on stationary trajectories, explaining why parameter space offers a cleaner detection signal. Robustness analyses over tolerance, window length, and noise indicate consistent gains. Our results show that operating in a physically interpretable parameter space enables accurate and interpretable changepoint detection in nonlinear dynamical systems.
Authors: Yang Zhang, Rui Zhang, Jiaming Guo, Lei Huang, Di Huang, Yunpu Zhao, Shuyao Cheng, Pengwei Jin, Chongxiao Li, Zidong Du, Xing Hu, Qi Guo, Yunji Chen
Abstract: The remarkable progress of Large Language Models (LLMs) presents promising opportunities for Verilog code generation which is significantly important for automated circuit design. The lacking of meaningful functional rewards hinders the preference optimization based on Reinforcement Learning (RL) for producing functionally correct Verilog code. In this paper, we propose Signal-Aware Learning for Verilog code generation (QiMeng-SALV) by leveraging code segments of functionally correct output signal to optimize RL training. Considering Verilog code specifies the structural interconnection of hardware gates and wires so that different output signals are independent, the key insight of QiMeng-SALV is to extract verified signal-aware implementations in partially incorrect modules, so as to enhance the extraction of meaningful functional rewards. Roughly, we verify the functional correctness of signals in generated module by comparing with that of reference module in the training data. Then abstract syntax tree (AST) is employed to identify signal-aware code segments which can provide meaningful functional rewards from erroneous modules. Finally, we introduce signal-aware DPO which is optimized on the correct signal-level code segments, thereby preventing noise and interference from incorrect signals. The proposed QiMeng-SALV underscores the paradigm shift from conventional module-level to fine-grained signal-level optimization in Verilog code generation, addressing the issue of insufficient functional rewards. Experiments demonstrate that our method achieves state-of-the-art performance on VerilogEval and RTLLM, with a 7B parameter model matching the performance of the DeepSeek v3 671B model and significantly outperforming the leading open-source model CodeV trained on the same dataset. Our code is available at https://github.com/QiMeng-IPRC/QiMeng-SALV.
Authors: Guanxiong Luo, Shoujin Huang, Yanlong Yang
Abstract: We propose self-diffusion, a novel framework for solving inverse problems without relying on pretrained generative models. Traditional diffusion-based approaches require training a model on a clean dataset to learn to reverse the forward noising process. This model is then used to sample clean solutions -- corresponding to posterior sampling from a Bayesian perspective -- that are consistent with the observed data under a specific task. In contrast, self-diffusion introduces a self-contained iterative process that alternates between noising and denoising steps to progressively refine its estimate of the solution. At each step of self-diffusion, noise is added to the current estimate, and a self-denoiser, which is a single untrained convolutional network randomly initialized from scratch, is continuously trained for certain iterations via a data fidelity loss to predict the solution from the noisy estimate. Essentially, self-diffusion exploits the spectral bias of neural networks and modulates it through a scheduled noise process. Without relying on pretrained score functions or external denoisers, this approach still remains adaptive to arbitrary forward operators and noisy observations, making it highly flexible and broadly applicable. We demonstrate the effectiveness of our approach on a variety of linear inverse problems, showing that self-diffusion achieves competitive or superior performance compared to other methods.
Authors: Masoud Ataei, Vikas Dhiman, Mohammad Javad Khojasteh
Abstract: Neural networks are powerful parametric function approximators, while Gaussian processes (GPs) are nonparametric probabilistic models that place distributions over functions via kernel-defined correlations but become computationally expensive for large-scale problems. Kolmogorov-Arnold networks (KANs), semi-parametric neural architectures, model complex functions efficiently using spline layers. Kurkova Kolmogorov-Arnold networks (KKANs) extend KANs by replacing the early spline layers with multi-layer perceptrons that map inputs into higher-dimensional spaces before applying spline-based transformations, which yield more stable training and provide robust architectures for system modeling. By enhancing the KKAN architecture, we develop a novel learning algorithm, distance-aware error for Kurkova-Kolmogorov networks (K-DAREK), for efficient and interpretable function approximation with uncertainty quantification. Our approach establishes robust error bounds that are distance-aware; this means they reflect the proximity of a test point to its nearest training points. In safe control case studies, we demonstrate that K-DAREK is about four times faster and ten times more computationally efficient than Ensemble of KANs, 8.6 times more scalable than GP as data size increases, and 7.2% safer than our previous work distance-aware error for Kolmogorov networks (DAREK). Moreover, on real data (e.g., Real Estate Valuation), K-DAREK's error bound achieves zero coverage violations.
Authors: Zhicheng Cai, Xinyuan Guo, Yu Pei, Jiangtao Feng, Jinsong Su, Jiangjie Chen, Ya-Qin Zhang, Wei-Ying Ma, Mingxuan Wang, Hao Zhou
Abstract: Autonomous agents driven by Large Language Models (LLMs) have revolutionized reasoning and problem-solving but remain static after training, unable to grow with experience as intelligent beings do during deployment. We introduce Forward Learning with EXperience (FLEX), a gradient-free learning paradigm that enables LLM agents to continuously evolve through accumulated experience. Specifically, FLEX cultivates scalable and inheritable evolution by constructing a structured experience library through continual reflection on successes and failures during interaction with the environment. FLEX delivers substantial improvements on mathematical reasoning, chemical retrosynthesis, and protein fitness prediction (up to 23% on AIME25, 10% on USPTO50k, and 14% on ProteinGym). We further identify a clear scaling law of experiential growth and the phenomenon of experience inheritance across agents, marking a step toward scalable and inheritable continuous agent evolution. Project Page: https://flex-gensi-thuair.github.io.
Authors: Andrey Savchenko, Oleg Kachan
Abstract: Accurate forecasting of multivariate time series data remains a formidable challenge, particularly due to the growing complexity of temporal dependencies in real-world scenarios. While neural network-based models have achieved notable success in this domain, complex channel-dependent models often suffer from performance degradation compared to channel-independent models that do not consider the relationship between components but provide high robustness due to small capacity. In this work, we propose HN-MVTS, a novel architecture that integrates a hypernetwork-based generative prior with an arbitrary neural network forecasting model. The input of this hypernetwork is a learnable embedding matrix of time series components. To restrict the number of new parameters, the hypernetwork learns to generate the weights of the last layer of the target forecasting networks, serving as a data-adaptive regularizer that improves generalization and long-range predictive accuracy. The hypernetwork is used only during the training, so it does not increase the inference time compared to the base forecasting model. Extensive experiments on eight benchmark datasets demonstrate that application of HN-MVTS to the state-of-the-art models (DLinear, PatchTST, TSMixer, etc.) typically improves their performance. Our findings suggest that hypernetwork-driven parameterization offers a promising direction for enhancing existing forecasting techniques in complex scenarios.
Authors: Guojian Wang, Quinson Hon, Xuyang Chen, Lin Zhao
Abstract: Cross-domain shifts present a significant challenge for decision transformer (DT) policies. Existing cross-domain policy adaptation methods typically rely on a single simple filtering criterion to select source trajectory fragments and stitch them together. They match either state structure or action feasibility. However, the selected fragments still have poor stitchability: state structures can misalign, the return-to-go (RTG) becomes incomparable when the reward or horizon changes, and actions may jump at trajectory junctions. As a result, RTG tokens lose continuity, which compromises DT's inference ability. To tackle these challenges, we propose Data Fusion-Enhanced Decision Transformer (DFDT), a compact pipeline that restores stitchability. Particularly, DFDT fuses scarce target data with selectively trusted source fragments via a two-level data filter, maximum mean discrepancy (MMD) mismatch for state-structure alignment, and optimal transport (OT) deviation for action feasibility. It then trains on a feasibility-weighted fusion distribution. Furthermore, DFDT replaces RTG tokens with advantage-conditioned tokens, which improves the continuity of the semantics in the token sequence. It also applies a $Q$-guided regularizer to suppress junction value and action jumps. Theoretically, we provide bounds that tie state value and policy performance gaps to the MMD-mismatch and OT-deviation measures, and show that the bounds tighten as these two measures shrink. We show that DFDT improves return and stability over strong offline RL and sequence-model baselines across gravity, kinematic, and morphology shifts on D4RL-style control tasks, and further corroborate these gains with token-stitching and sequence-semantics stability analyses.
Authors: Bernardo Perrone Ribeiro, Jana Faganeli Pucer
Abstract: Radar-based precipitation nowcasting, the task of forecasting short-term precipitation fields from previous radar images, is a critical problem for flood risk management and decision-making. While deep learning has substantially advanced this field, two challenges remain fundamental: the uncertainty of atmospheric dynamics and the efficient modeling of high-dimensional data. Diffusion models have shown strong promise by producing sharp, reliable forecasts, but their iterative sampling process is computationally prohibitive for time-critical applications. We introduce FlowCast, the first end-to-end probabilistic model leveraging Conditional Flow Matching (CFM) as a direct noise-to-data generative framework for precipitation nowcasting. Unlike hybrid approaches, FlowCast learns a direct noise-to-data mapping in a compressed latent space, enabling rapid, high-fidelity sample generation. Our experiments demonstrate that FlowCast establishes a new state-of-the-art in probabilistic performance while also exceeding deterministic baselines in predictive accuracy. A direct comparison further reveals the CFM objective is both more accurate and significantly more efficient than a diffusion objective on the same architecture, maintaining high performance with significantly fewer sampling steps. This work positions CFM as a powerful and practical alternative for high-dimensional spatiotemporal forecasting.
Authors: Jean-Philippe Lignier
Abstract: Real-time energy forecasting on edge devices represents a major challenge for smart grid optimization and intelligent buildings. We present LAD-BNet (Lag-Aware Dual-Branch Network), an innovative neural architecture optimized for edge inference with Google Coral TPU. Our hybrid approach combines a branch dedicated to explicit exploitation of temporal lags with a Temporal Convolutional Network (TCN) featuring dilated convolutions, enabling simultaneous capture of short and long-term dependencies. Tested on real energy consumption data with 10-minute temporal resolution, LAD-BNet achieves 14.49% MAPE at 1-hour horizon with only 18ms inference time on Edge TPU, representing an 8-12 x acceleration compared to CPU. The multi-scale architecture enables predictions up to 12 hours with controlled performance degradation. Our model demonstrates a 2.39% improvement over LSTM baselines and 3.04% over pure TCN architectures, while maintaining a 180MB memory footprint suitable for embedded device constraints. These results pave the way for industrial applications in real-time energy optimization, demand management, and operational planning.
Authors: Zexi Tan, Xiaopeng Luo, Yunlin Liu, Yiqun Zhang
Abstract: Multivariate Time-Series (MTS) clustering discovers intrinsic grouping patterns of temporal data samples. Although time-series provide rich discriminative information, they also contain substantial redundancy, such as steady-state machine operation records and zero-output periods of solar power generation. Such redundancy diminishes the attention given to discriminative timestamps in representation learning, thus leading to performance bottlenecks in MTS clustering. Masking has been widely adopted to enhance the MTS representation, where temporal reconstruction tasks are designed to capture critical information from MTS. However, most existing masking strategies appear to be standalone preprocessing steps, isolated from the learning process, which hinders dynamic adaptation to the importance of clustering-critical timestamps. Accordingly, this paper proposes the Evolving-masked MTS Clustering (EMTC) method, whose model architecture comprises Importance-aware Variate-wise Masking (IVM) and Multi-Endogenous Views (MEV) generation modules. IVM adaptively guides the model in learning more discriminative representations for clustering, while the reconstruction and cluster-guided contrastive learning pathways enhance and connect the representation learning to clustering tasks. Extensive experiments on 15 benchmark datasets demonstrate the superiority of EMTC over eight SOTA methods, where the EMTC achieves an average improvement of 4.85% in F1-Score over the strongest baselines.
Authors: Naoki Masuyama, Yuichiro Toda, Yusuke Nojima, Hisao Ishibuchi
Abstract: Clustering in stationary and nonstationary settings, where data distributions remain static or evolve over time, requires models that can adapt to distributional shifts while preserving previously learned cluster structures. This paper proposes an Adaptive Resonance Theory (ART)-based topological clustering algorithm that autonomously adjusts its recalculation interval and vigilance threshold through a diversity-driven adaptation mechanism. This mechanism enables hyperparameter-free learning that maintains cluster stability and continuity in dynamic environments. Experiments on 24 real-world datasets demonstrate that the proposed algorithm outperforms state-of-the-art methods in both clustering performance and continual learning capability. These results highlight the effectiveness of the proposed parameter adaptation in mitigating catastrophic forgetting and maintaining consistent clustering in evolving data streams. Source code is available at https://github.com/Masuyama-lab/IDAT
Authors: Shanwei Fan, Bin Zhang, Zhiwei Xu, Yingxuan Teng, Siqi Dai, Lin Cheng, Guoliang Fan
Abstract: Large language models (LLMs) offer strong high-level planning capabilities for reinforcement learning (RL) by decomposing tasks into subgoals. However, their practical utility is limited by poor planning-execution alignment, which reflects a critical gap between abstract plans and actionable, environment-compatible behaviors. This misalignment arises from two interrelated limitations: (1) LLMs often produce subgoals that are semantically plausible but infeasible or irrelevant in the target environment due to insufficient grounding in environment-specific knowledge, and (2) single-LLM planning conflates generation with self-verification, resulting in overconfident yet unreliable subgoals that frequently fail during execution. To address these challenges, we propose Subgoal Graph-Augmented Actor-Critic-Refiner (SGA-ACR), a framework that integrates an environment-specific subgoal graph and structured entity knowledge with a multi-LLM planning pipeline that explicitly separates generation, critique, and refinement to produce executable and verifiable subgoals. A subgoal tracker further monitors execution progress, provides auxiliary rewards, and adaptively updates the subgoal graph to maintain alignment between plans and actions. Experimental results on 22 diverse tasks in the open-world game "Crafter" demonstrate the effectiveness of our proposed method.
Authors: Henry Salgado, Meagan R. Kendall, Martine Ceberio
Abstract: In this work, we propose a simple and computationally efficient framework for evaluating whether machine learning models align with the structure of the data they learn from; that is, whether the model says what the data says. Unlike existing interpretability methods that focus exclusively on explaining model behavior, our approach establishes a baseline derived directly from the data itself. Drawing inspiration from Rubin's Potential Outcomes Framework, we quantify how strongly each feature separates the two outcome groups in a binary classification task, moving beyond traditional descriptive statistics to estimate each feature's effect on the outcome. By comparing these data-derived feature rankings with model-based explanations, we provide practitioners with an interpretable and model-agnostic method for assessing model-data alignment.
Authors: Hongnan Si, Tong Li, Yujie Chen, Xin Liao
Abstract: Water quality monitoring is a core component of ecological environmental protection. However, due to sensor failure or other inevitable factors, data missing often exists in long-term monitoring, posing great challenges in water quality analysis. This paper proposes a Neural Tucker Convolutional Network (NTCN) model for water quality data imputation, which features the following key components: a) Encode different mode entities into respective embedding vectors, and construct a Tucker interaction tensor by outer product operations to capture the complex mode-wise feature interactions; b) Use 3D convolution to extract fine-grained spatiotemporal features from the interaction tensor. Experiments on three real-world water quality datasets show that the proposed NTCN model outperforms several state-of-the-art imputation models in terms of accuracy.
Authors: Hung-Yueh Chiang, Chi-Chih Chang, Yu-Chen Lu, Chien-Yu Lin, Kai-Chiang Wu, Mohamed S. Abdelfattah, Diana Marculescu
Abstract: Deploying large language models (LLMs) on mobile platforms faces significant challenges due to the limited memory and shared computational resources of the device. Resource availability may be an issue as it is directly impacted by the current device workload, adding to the uncertainty of model deployment. We introduce UniQL, a unified post-training quantization and low-rank compression framework with on-device configurable pruning rates for edge LLMs. UniQL is a general framework that integrates quantization and low-rank compression for Transformers, State Space Models (SSMs), and hybrid models to support diverse edge applications. In our proposed joint framework, we introduce an efficient structured weight-sorting method that speeds up computation by 20x, quantization-aware singular value decomposition (SVD) to minimize quantization errors, state-aware weight sorting for SSMs, and a fused rotary positional embedding (RoPE) kernel for pruned models. Our framework performs weight-sorting, fine-tuning, and quantization in the cloud in a single-pass workflow, while enabling on-device configurable pruning rates up to 35%. Our experiments show that quantized and pruned models achieve a memory reduction of 4x-5.7x and a token-throughput improvement of 2.7x-3.4x, maintaining accuracy within 5% of the original models at 15% pruning across Transformers (Llama3 and Qwen2.5), SSMs (Mamba2), and hybrid models (Nemotron-H and Bamba-v2). The code and quantized models are available at: https://github.com/enyac-group/UniQL.
Authors: Ian Henriques, Lynda Elhassar, Sarvesh Relekar, Denis Walrave, Shayan Hassantabar, Vishu Ghanakota, Adel Laoui, Mahmoud Aich, Rafia Tir, Mohamed Zerguine, Samir Louafi, Moncef Kimouche, Emmanuel Cosson, Niraj K Jha
Abstract: The global rise in type 2 diabetes underscores the need for scalable and cost-effective screening methods. Current diagnosis requires biochemical assays, which are invasive and costly. Advances in consumer wearables have enabled early explorations of machine learning-based disease detection, but prior studies were limited to controlled settings. We present SweetDeep, a compact neural network trained on physiological and demographic data from 285 (diabetic and non-diabetic) participants in the EU and MENA regions, collected using Samsung Galaxy Watch 7 devices in free-living conditions over six days. Each participant contributed multiple 2-minute sensor recordings per day, totaling approximately 20 recordings per individual. Despite comprising fewer than 3,000 parameters, SweetDeep achieves 82.5% patient-level accuracy (82.1% macro-F1, 79.7% sensitivity, 84.6% specificity) under three-fold cross-validation, with an expected calibration error of 5.5%. Allowing the model to abstain on less than 10% of low-confidence patient predictions yields an accuracy of 84.5% on the remaining patients. These findings demonstrate that combining engineered features with lightweight architectures can support accurate, rapid, and generalizable detection of type 2 diabetes in real-world wearable settings.
Authors: Julius Lenz
Abstract: Merging neural networks without retraining is central to federated and distributed learning. Common methods such as weight averaging or Fisher merging often lose accuracy and are unstable across seeds. CoGraM (Contextual Granular Merging) is a multi-stage, context-sensitive, loss-based, and iterative optimization method across layers, neurons, and weight levels that aligns decisions with loss differences and thresholds and prevents harmful updates through rollback. CoGraM is an optimization method that addresses the weaknesses of methods such as Fisher and can significantly improve the merged network.
Authors: Hanhui Deng, Xinglin Li, Jie Luo, Di Wu
Abstract: Electrocardiogram is a useful diagnostic signal that can detect cardiac abnormalities by measuring the electrical activity generated by the heart. Due to its rapid, non-invasive, and richly informative characteristics, ECG has many emerging applications. In this paper, we study novel deep learning technologies to effectively manage and analyse ECG data, with the aim of building a diagnostic model, accurately and quickly, that can substantially reduce the burden on medical workers. Unlike the existing ECG models that exhibit a high misdiagnosis rate, our deep learning approaches can automatically extract the features of ECG data through end-to-end training. Specifically, we first devise EfficientECG, an accurate and lightweight classification model for ECG analysis based on the existing EfficientNet model, which can effectively handle high-frequency long-sequence ECG data with various leading types. On top of that, we next propose a cross-attention-based feature fusion model of EfficientECG for analysing multi-lead ECG data with multiple features (e.g., gender and age). Our evaluations on representative ECG datasets validate the superiority of our model against state-of-the-art works in terms of high precision, multi-feature fusion, and lightweights.
Authors: Oren Rachmil, Roy Betser, Itay Gershon, Omer Hofman, Nitay Yakoby, Yuval Meron, Idan Yankelev, Asaf Shabtai, Yuval Elovici, Roman Vainshtein
Abstract: Aligning proprietary large language models (LLMs) with internal organizational policies has become an urgent priority as organizations increasingly deploy LLMs in sensitive domains such as legal support, finance, and medical services. Beyond generic safety filters, enterprises require reliable mechanisms to detect policy violations within their regulatory and operational frameworks, where breaches can trigger legal and reputational risks. Existing content moderation frameworks, such as guardrails, remain largely confined to the safety domain and lack the robustness to capture nuanced organizational policies. LLM-as-a-judge and fine-tuning approaches, though flexible, introduce significant latency and lack interpretability. To address these limitations, we propose a training-free and efficient method that treats policy violation detection as an out-of-distribution (OOD) detection problem. Inspired by whitening techniques, we apply a linear transformation to decorrelate the model's hidden activations and standardize them to zero mean and unit variance, yielding near-identity covariance matrix. In this transformed space, we use the Euclidean norm as a compliance score to detect policy violations. The method requires only the policy text and a small number of illustrative samples, which makes it light-weight and easily deployable. On a challenging policy benchmark, our approach achieves state-of-the-art results, surpassing both existing guardrails and fine-tuned reasoning models. This work provides organizations with a practical and statistically grounded framework for policy-aware oversight of LLMs, advancing the broader goal of deployable AI governance. Code is available at: https://tinyurl.com/policy-violation-detection
Authors: Noa Rubin, Orit Davidovich, Zohar Ringel
Abstract: Two pressing topics in the theory of deep learning are the interpretation of feature learning mechanisms and the determination of implicit bias of networks in the rich regime. Current theories of rich feature learning, often appear in the form of high-dimensional non-linear equations, which require computationally intensive numerical solutions. Furthermore, even under such limiting settings, predictions often appear in the form of high-dimensional non-linear equations, which require computationally intensive numerical solutions. Given the many details that go into defining a deep learning problem, this analytical complexity is a significant and often unavoidable challenge. Here, we propose a powerful heuristic route for predicting the data and width scales at which various patterns of feature learning emerge. This form of scale analysis is considerably simpler than such exact theories and reproduces the scaling exponents of various known results. In addition, we make novel predictions on complex toy architectures, such as three-layer non-linear networks and attention heads, thus extending the scope of first-principle theories of deep learning.
Authors: Haotian Ye, Kaiwen Zheng, Jiashu Xu, Puheng Li, Huayu Chen, Jiaqi Han, Sheng Liu, Qinsheng Zhang, Hanzi Mao, Zekun Hao, Prithvijit Chattopadhyay, Dinghao Yang, Liang Feng, Maosheng Liao, Junjie Bai, Ming-Yu Liu, James Zou, Stefano Ermon
Abstract: Aligning generative diffusion models with human preferences via reinforcement learning (RL) is critical yet challenging. Most existing algorithms are often vulnerable to reward hacking, such as quality degradation, over-stylization, or reduced diversity. Our analysis demonstrates that this can be attributed to the inherent limitations of their regularization, which provides unreliable penalties. We introduce Data-regularized Diffusion Reinforcement Learning (DDRL), a novel framework that uses the forward KL divergence to anchor the policy to an off-policy data distribution. Theoretically, DDRL enables robust, unbiased integration of RL with standard diffusion training. Empirically, this translates into a simple yet effective algorithm that combines reward maximization with diffusion loss minimization. With over a million GPU hours of experiments and ten thousand double-blind human evaluations, we demonstrate on high-resolution video generation tasks that DDRL significantly improves rewards while alleviating the reward hacking seen in baselines, achieving the highest human preference and establishing a robust and scalable paradigm for diffusion post-training.
Authors: Shreyas Shende, Varsha Narayanan, Vishal Fenn, Yiran Huang, Dincer Goksuluk, Gaurav Choudhary, Melih Agraz, Mengjia Xu
Abstract: Early detection of cancer plays a key role in improving survival rates, but identifying reliable biomarkers from RNA-seq data is still a major challenge. The data are high-dimensional, and conventional statistical methods often fail to capture the complex relationships between genes. In this study, we introduce RGE-GCN (Recursive Gene Elimination with Graph Convolutional Networks), a framework that combines feature selection and classification in a single pipeline. Our approach builds a graph from gene expression profiles, uses a Graph Convolutional Network to classify cancer versus normal samples, and applies Integrated Gradients to highlight the most informative genes. By recursively removing less relevant genes, the model converges to a compact set of biomarkers that are both interpretable and predictive. We evaluated RGE-GCN on synthetic data as well as real-world RNA-seq cohorts of lung, kidney, and cervical cancers. Across all datasets, the method consistently achieved higher accuracy and F1-scores than standard tools such as DESeq2, edgeR, and limma-voom. Importantly, the selected genes aligned with well-known cancer pathways including PI3K-AKT, MAPK, SUMOylation, and immune regulation. These results suggest that RGE-GCN shows promise as a generalizable approach for RNA-seq based early cancer detection and biomarker discovery (https://rce-gcn.streamlit.app/ ).
Authors: Kenan Begovic, Abdulaziz Al-Ali, Qutaibah Malluhi
Abstract: This paper proposes using the Linux kernel ftrace framework, particularly the function graph tracer, to generate informative system level data for machine learning (ML) applications. Experiments on a real world encryption detection task demonstrate the efficacy of the proposed features across several learning algorithms. The learner faces the problem of detecting encryption activities across a large dataset of files, using function call traces and graph based features. Empirical results highlight an outstanding accuracy of 99.28 on the task at hand, underscoring the efficacy of features derived from the function graph tracer. The results were further validated in an additional experiment targeting a multilabel classification problem, in which running programs were identified from trace data. This work provides comprehensive methodologies for preprocessing raw trace data and extracting graph based features, offering significant advancements in applying ML to system behavior analysis, program identification, and anomaly detection. By bridging the gap between system tracing and ML, this paper paves the way for innovative solutions in performance monitoring and security analytics.
Authors: Xiaochuang Han, Youssef Emad, Melissa Hall, John Nguyen, Karthik Padthe, Liam Robbins, Amir Bar, Delong Chen, Michal Drozdzal, Maha Elbayad, Yushi Hu, Shang-Wen Li, Sreya Dutta Roy, Jakob Verbeek, XuDong Wang, Marjan Ghazvininejad, Luke Zettlemoyer, Emily Dinan
Abstract: Video generation models are rapidly advancing, but can still struggle with complex video outputs that require significant semantic branching or repeated high-level reasoning about what should happen next. In this paper, we introduce a new class of omni video-text models that integrate ideas from recent LM reasoning advances to address this challenge. More specifically, we present TV2TV, a unified generative modeling framework which decomposes video generation into an interleaved text and video generation process. TV2TV jointly learns language modeling (next-token prediction) and video flow matching (next-frame prediction) using a Mixture-of-Transformers (MoT) architecture. At inference time, TV2TV decides when to alternate between generating text and video frames, allowing the model to "think in words" about subsequent content before ``acting in pixels'' to produce frames. This design offloads much of the responsibility for deciding what should happen next to the language modeling tower, enabling improved visual quality and prompt alignment of generated videos. It also enables fine-grained controllability, allowing users to modify the video generation trajectory through text interventions at any point in the process. In controlled experiments on video game data, TV2TV demonstrates substantial improvements in both visual quality and controllability. TV2TV also scales to natural videos, as we show by augmenting sports videos with interleaved natural language action descriptions using vision-language models (VLMs). Training TV2TV on this corpus yields strong visual quality and prompt alignment, showcasing the model's ability to reason about and generate complex real-world action sequences. Together, these results highlight TV2TV as a promising step toward video generation with open-ended textual reasoning and control.
Authors: Prakhar Kaushik, Shravan Chaudhari, Ankit Vaidya, Rama Chellappa, Alan Yuille
Abstract: We show that deep neural networks trained across diverse tasks exhibit remarkably similar low-dimensional parametric subspaces. We provide the first large-scale empirical evidence that demonstrates that neural networks systematically converge to shared spectral subspaces regardless of initialization, task, or domain. Through mode-wise spectral analysis of over 1100 models - including 500 Mistral-7B LoRAs, 500 Vision Transformers, and 50 LLaMA-8B models - we identify universal subspaces capturing majority variance in just a few principal directions. By applying spectral decomposition techniques to the weight matrices of various architectures trained on a wide range of tasks and datasets, we identify sparse, joint subspaces that are consistently exploited, within shared architectures across diverse tasks and datasets. Our findings offer new insights into the intrinsic organization of information within deep networks and raise important questions about the possibility of discovering these universal subspaces without the need for extensive data and computational resources. Furthermore, this inherent structure has significant implications for model reusability, multi-task learning, model merging, and the development of training and inference-efficient algorithms, potentially reducing the carbon footprint of large-scale neural models.
Authors: Zhengquan Luo, Zhiqiang Xu
Abstract: Dataset distillation (DD) aims to construct compact synthetic datasets that allow models to achieve comparable performance to full-data training while substantially reducing storage and computation. Despite rapid empirical progress, its theoretical foundations remain limited: existing methods (gradient, distribution, trajectory matching) are built on heterogeneous surrogate objectives and optimization assumptions, which makes it difficult to analyze their common principles or provide general guarantees. Moreover, it is still unclear under what conditions distilled data can retain the effectiveness of full datasets when the training configuration, such as optimizer, architecture, or augmentation, changes. To answer these questions, we propose a unified theoretical framework, termed configuration--dynamics--error analysis, which reformulates major DD approaches under a common generalization-error perspective and provides two main results: (i) a scaling law that provides a single-configuration upper bound, characterizing how the error decreases as the distilled sample size increases and explaining the commonly observed performance saturation effect; and (ii) a coverage law showing that the required distilled sample size scales linearly with configuration diversity, with provably matching upper and lower bounds. In addition, our unified analysis reveals that various matching methods are interchangeable surrogates, reducing the same generalization error, clarifying why they can all achieve dataset distillation and providing guidance on how surrogate choices affect sample efficiency and robustness. Experiments across diverse methods and configurations empirically confirm the derived laws, advancing a theoretical foundation for DD and enabling theory-driven design of compact, configuration-robust dataset distillation.
Authors: Van-Duc Le, Tien-Cuong Bui, Sang Kyun Cha
Abstract: Air pollution is one of the most concerns for urban areas. Many countries have constructed monitoring stations to hourly collect pollution values. Recently, there is a research in Daegu city, Korea for real-time air quality monitoring via sensors installed on taxis running across the whole city. The collected data is huge (1-second interval) and in both Spatial and Temporal format. In this paper, based on this spatiotemporal Big data, we propose a real-time air pollution prediction model based on Convolutional Neural Network (CNN) algorithm for image-like Spatial distribution of air pollution. Regarding to Temporal information in the data, we introduce a combination of a Long Short-Term Memory (LSTM) unit for time series data and a Neural Network model for other air pollution impact factors such as weather conditions to build a hybrid prediction model. This model is simple in architecture but still brings good prediction ability.
Authors: Chang Liu
Abstract: Stock return prediction is fundamental to financial decision-making, yet traditional time series models fail to capture the complex interdependencies between companies in modern markets. We propose the Full-State Graph Convolutional LSTM (FS-GCLSTM), a novel temporal graph neural network that incorporates value-chain relationships to enhance stock return forecasting. Our approach features two key innovations: First, we represent inter-firm dependencies through value-chain networks, where nodes correspond to companies and edges capture supplier-customer relationships, enabling the model to leverage information beyond historical price data. Second, FS-GCLSTM applies graph convolutions to all LSTM components - current input features, previous hidden states, and cell states - ensuring that spatial information from the value-chain network influences every aspect of the temporal update mechanism. We evaluate FS-GCLSTM on Eurostoxx 600 and S&P 500 datasets using LSEG value-chain data. While not achieving the lowest traditional prediction errors, FS-GCLSTM consistently delivers superior portfolio performance, attaining the highest annualized returns, Sharpe ratios, and Sortino ratios across both markets. Performance gains are more pronounced in the denser Eurostoxx 600 network, and robustness tests confirm stability across different input sequence lengths, demonstrating the practical value of integrating value-chain data with temporal graph neural networks.
Authors: Nicolas Yax, Pierre-Yves Oudeyer, Stefano Palminteri
Abstract: This paper introduces PhyloLM, a method adapting phylogenetic algorithms to Large Language Models (LLMs) to explore whether and how they relate to each other and to predict their performance characteristics. Our method calculates a phylogenetic distance metric based on the similarity of LLMs' output. The resulting metric is then used to construct dendrograms, which satisfactorily capture known relationships across a set of 111 open-source and 45 closed models. Furthermore, our phylogenetic distance predicts performance in standard benchmarks, thus demonstrating its functional validity and paving the way for a time and cost-effective estimation of LLM capabilities. To sum up, by translating population genetic concepts to machine learning, we propose and validate a tool to evaluate LLM development, relationships and capabilities, even in the absence of transparent training information.
Authors: Griffin Golias, Masa Nakura-Fan, Vitaly Ablavsky
Abstract: We propose a graph-based tracking formulation for multi-object tracking (MOT) where target detections contain kinematic information and re-identification features (attributes). Our method applies a successive shortest paths (SSP) algorithm to a tracking graph defined over a batch of frames. The edge costs in this tracking graph are computed via a message-passing network, a graph neural network (GNN) variant. The parameters of the GNN, and hence, the tracker, are learned end-to-end on a training set of example ground-truth tracks and detections. Specifically, learning takes the form of bilevel optimization guided by our novel loss function. We evaluate our algorithm on simulated scenarios to understand its sensitivity to scenario aspects and model hyperparameters. Across varied scenario complexities, our method compares favorably to a strong baseline.
Authors: Soban Nasir Lone, Subhayan De, Rajdip Nayek
Abstract: We introduce a novel deep operator network (DeepONet) framework that incorporates generalised variational inference (GVI) using R\'enyi's $\alpha$-divergence to learn complex operators while quantifying uncertainty. By incorporating Bayesian neural networks as the building blocks for the branch and trunk networks, our framework endows DeepONet with uncertainty quantification. The use of R\'enyi's $\alpha$-divergence, instead of the Kullback-Leibler divergence (KLD), commonly used in standard variational inference, mitigates issues related to prior misspecification that are prevalent in Variational Bayesian DeepONets. This approach offers enhanced flexibility and robustness. We demonstrate that modifying the variational objective function yields superior results in terms of minimising the mean squared error and improving the negative log-likelihood on the test set. Our framework's efficacy is validated across various mechanical systems, where it outperforms both deterministic and standard KLD-based VI DeepONets in predictive accuracy and uncertainty quantification. The hyperparameter $\alpha$, which controls the degree of robustness, can be tuned to optimise performance for specific problems. We apply this approach to a range of mechanics problems, including gravity pendulum, advection-diffusion, and diffusion-reaction systems. Our findings underscore the potential of $\alpha$-VI DeepONet to advance the field of data-driven operator learning and its applications in engineering and scientific domains.
Authors: Benji Peng, Xuanhe Pan, Yizhu Wen, Ziqian Bi, Keyu Chen, Ming Li, Ming Liu, Qian Niu, Junyu Liu, Jinlang Wang, Sen Zhang, Jiawei Xu, Xinyuan Song, Zekun Jiang, Tianyang Wang, Pohsun Feng
Abstract: This book explores the role of Artificial Intelligence (AI), Machine Learning (ML), and Deep Learning (DL) in driving the progress of big data analytics and management. The book focuses on simplifying the complex mathematical concepts behind deep learning, offering intuitive visualizations and practical case studies to help readers understand how neural networks and technologies like Convolutional Neural Networks (CNNs) work. It introduces several classic models and technologies such as Transformers, GPT, ResNet, BERT, and YOLO, highlighting their applications in fields like natural language processing, image recognition, and autonomous driving. The book also emphasizes the importance of pre-trained models and how they can enhance model performance and accuracy, with instructions on how to apply these models in various real-world scenarios. Additionally, it provides an overview of key big data management technologies like SQL and NoSQL databases, as well as distributed computing frameworks such as Apache Hadoop and Spark, explaining their importance in managing and processing vast amounts of data. Ultimately, the book underscores the value of mastering deep learning and big data management skills as critical tools for the future workforce, making it an essential resource for both beginners and experienced professionals.
Authors: Pohsun Feng, Ziqian Bi, Yizhu Wen, Xuanhe Pan, Benji Peng, Ming Liu, Jiawei Xu, Keyu Chen, Junyu Liu, Caitlyn Heqi Yin, Sen Zhang, Jinlang Wang, Qian Niu, Ming Li, Tianyang Wang, Xinyuan Song, Zekun Jiang
Abstract: Artificial intelligence (AI), machine learning, and deep learning have become transformative forces in big data analytics and management, enabling groundbreaking advancements across diverse industries. This article delves into the foundational concepts and cutting-edge developments in these fields, with a particular focus on large language models (LLMs) and their role in natural language processing, multimodal reasoning, and autonomous decision-making. Highlighting tools such as ChatGPT, Claude, and Gemini, the discussion explores their applications in data analysis, model design, and optimization. The integration of advanced algorithms like neural networks, reinforcement learning, and generative models has enhanced the capabilities of AI systems to process, visualize, and interpret complex datasets. Additionally, the emergence of technologies like edge computing and automated machine learning (AutoML) democratizes access to AI, empowering users across skill levels to engage with intelligent systems. This work also underscores the importance of ethical considerations, transparency, and fairness in the deployment of AI technologies, paving the way for responsible innovation. Through practical insights into hardware configurations, software environments, and real-world applications, this article serves as a comprehensive resource for researchers and practitioners. By bridging theoretical underpinnings with actionable strategies, it showcases the potential of AI and LLMs to revolutionize big data management and drive meaningful advancements across domains such as healthcare, finance, and autonomous systems.
Authors: Ali Kaazempur-Mofrad, Xiaowu Dai
Abstract: Kidney exchange programs have substantially increased transplantation rates but also raise critical concerns about fairness in organ allocation. We propose a novel framework leveraging Data Envelopment Analysis (DEA) to evaluate multiple dimensions of fairness-Priority, Access, and Outcome-within a unified model. This approach captures complexities often missed in single-metric analyses. Using data from the United Network for Organ Sharing, we separately quantify fairness across these dimensions: Priority fairness through waitlist durations, Access fairness via the Living Kidney Donor Profile Index (LKDPI) scores, and Outcome fairness based on graft lifespan. We then apply our conditional DEA model with covariate adjustment to demonstrate significant disparities in kidney allocation efficiency across ethnic groups. To quantify uncertainty, we employ conformal prediction within a novel Reference Frontier Mapping (RFM) framework, yielding group-conditional prediction intervals with finite-sample coverage guarantees. Our findings show notable differences in efficiency distributions between ethnic groups. Our study provides a rigorous framework for evaluating fairness in complex resource allocation systems with resource scarcity and mutual compatibility constraints.
Authors: Wassim Bouaziz, Nicolas Usunier, El-Mahdi El-Mhamdi
Abstract: Dataset ownership verification, the process of determining if a dataset is used in a model's training data, is necessary for detecting unauthorized data usage and data contamination. Existing approaches, such as backdoor watermarking, rely on inducing a detectable behavior into the trained model on a part of the data distribution. However, these approaches have limitations, as they can be harmful to the model's performances or require unpractical access to the model's internals. Most importantly, previous approaches lack guarantee against false positives. This paper introduces data taggants, a novel non-backdoor dataset ownership verification technique. Our method uses pairs of out-of-distribution samples and random labels as secret keys, and leverages clean-label targeted data poisoning to subtly alter a dataset, so that models trained on it respond to the key samples with the corresponding key labels. The keys are built as to allow for statistical certificates with black-box access only to the model. We validate our approach through comprehensive and realistic experiments on ImageNet1k using ViT and ResNet models with state-of-the-art training recipes. Our findings demonstrate that data taggants can reliably detect models trained on the protected dataset with high confidence, without compromising validation accuracy, and show their superiority over backdoor watermarking. We demonstrate the stealthiness and robustness of our method against various defense mechanisms.
Authors: Shuming Liang, Yu Ding, Zhidong Li, Bin Liang, Siqi Zhang, Yang Wang, Fang Chen
Abstract: This paper explores the ability of Graph Neural Networks (GNNs) in learning various forms of information for link prediction, alongside a brief review of existing link prediction methods. Our analysis reveals that GNNs cannot effectively learn structural information related to the number of common neighbors between two nodes, primarily due to the nature of set-based pooling of the neighborhood aggregation scheme. Also, our extensive experiments indicate that trainable node embeddings can improve the performance of GNN-based link prediction models. Importantly, we observe that the denser the graph, the greater such the improvement. We attribute this to the characteristics of node embeddings, where the link state of each link sample could be encoded into the embeddings of nodes that are involved in the neighborhood aggregation of the two nodes in that link sample. In denser graphs, every node could have more opportunities to attend the neighborhood aggregation of other nodes and encode states of more link samples to its embedding, thus learning better node embeddings for link prediction. Lastly, we demonstrate that the insights gained from our research carry important implications in identifying the limitations of existing link prediction methods, which could guide the future development of more robust algorithms.
Authors: Jinyung Hong, Yearim Kim, Keun Hee Park, Sangyu Han, Nojun Kwak, Theodore P. Pavlic
Abstract: Inner interpretability is a promising field aiming to uncover the internal mechanisms of AI systems through scalable, automated methods. While significant research has been conducted on large language models, limited attention has been paid to applying inner interpretability to large-scale image tasks, focusing primarily on architectural and functional levels to visualize learned concepts. In this paper, we first present a conceptual framework that supports inner interpretability and multilevel analysis for large-scale image classification tasks. Specifically, we introduce the Bi-directional Interaction between Concept and Input Embeddings (Bi-ICE) module, which facilitates interpretability across the computational, algorithmic, and implementation levels. This module enhances transparency by generating predictions based on human-understandable concepts, quantifying their contributions, and localizing them within the inputs. Finally, we showcase enhanced transparency in image classification, measuring concept contributions, and pinpointing their locations within the inputs. Our approach highlights algorithmic interpretability by demonstrating the process of concept learning and its convergence.
Authors: Daniel C. Hackett, Joshua Isaacson, Shirley Weishi Li, Karla Tame-Narvaez, Michael L. Wagman
Abstract: Neutrino-nucleus scattering cross sections are critical theoretical inputs for long-baseline neutrino oscillation experiments. However, robust modeling of these cross sections remains challenging. For a simple but physically motivated toy model of the DUNE experiment, we demonstrate that an accurate neural-network model of the cross section -- leveraging only Standard-Model symmetries -- can be learned from near-detector data. We perform a neutrino oscillation analysis with simulated far-detector events, finding that oscillation analysis results enabled by our data-driven cross-section model approach the theoretical limit achievable with perfect prior knowledge of the cross section. We further quantify the effects of flux shape and detector resolution uncertainties as well as systematics from cross-section mismodeling. This proof-of-principle study highlights the potential of future neutrino near-detector datasets and data-driven cross-section models.
Authors: S. V. Kozyrev
Abstract: Explanation of grokking (delayed generalization) in learning is given by modeling grokking by the stochastic gradient Langevin dynamics (Brownian motion) and applying the ideas of thermodynamics.
Authors: Qiang Du, Kaizheng Wang, Edith Zhang, Chenyang Zhong
Abstract: Variational inference is a fast and scalable alternative to Markov chain Monte Carlo and has been widely applied to posterior inference tasks in statistics and machine learning. A traditional approach for implementing mean-field variational inference (MFVI) is coordinate ascent variational inference (CAVI), which relies crucially on parametric assumptions on complete conditionals. We introduce a novel particle-based algorithm for MFVI, named PArticle VI (PAVI), for nonparametric mean-field approximation. We obtain non-asymptotic error bounds for our algorithm. To our knowledge, this is the first end-to-end guarantee for particle-based MFVI.
Authors: Dongya Jia, Zhuo Chen, Jiawei Chen, Chenpeng Du, Jian Wu, Jian Cong, Xiaobin Zhuang, Chumin Li, Zhen Wei, Yuping Wang, Yuxuan Wang
Abstract: Several recent studies have attempted to autoregressively generate continuous speech representations without discrete speech tokens by combining diffusion and autoregressive models, yet they often face challenges with excessive computational loads or suboptimal outcomes. In this work, we propose Diffusion Transformer Autoregressive Modeling (DiTAR), a patch-based autoregressive framework combining a language model with a diffusion transformer. This approach significantly enhances the efficacy of autoregressive models for continuous tokens and reduces computational demands. DiTAR utilizes a divide-and-conquer strategy for patch generation, where the language model processes aggregated patch embeddings and the diffusion transformer subsequently generates the next patch based on the output of the language model. For inference, we propose defining temperature as the time point of introducing noise during the reverse diffusion ODE to balance diversity and determinism. We also show in the extensive scaling analysis that DiTAR has superb scalability. In zero-shot speech generation, DiTAR achieves state-of-the-art performance in robustness, speaker similarity, and naturalness.
Authors: Wenbo Zhang, Hengrui Cai, Wenyu Chen
Abstract: Large language models (LLMs) have demonstrated significant utility in real-world applications, exhibiting impressive capabilities in natural language processing and understanding. Benchmark evaluations are crucial for assessing the capabilities of LLMs as they can provide a comprehensive assessment of their strengths and weaknesses. However, current evaluation methods often overlook the inherent randomness of LLMs by employing deterministic generation strategies or relying on a single random sample, resulting in unaccounted sampling variance and unreliable benchmark score estimates. In this paper, we propose a hierarchical statistical model that provides a more comprehensive representation of the benchmarking process by incorporating both benchmark characteristics and LLM randomness. We show that leveraging multiple generations improves the accuracy of estimating the benchmark score and reduces variance. Multiple generations also allow us to define $\mathbb P\left(\text{correct}\right)$, a prompt-level difficulty score based on correct ratios, providing fine-grained insights into individual prompts. Additionally, we create a data map that visualizes difficulty and semantics of prompts, enabling error detection and quality control in benchmark construction.
Authors: Alain de Cheveign\'e
Abstract: A rational framework is proposed to explain how we accommodate unbounded sensory input within bounded memory. Memory is stored as statistics organized into structures that are repeatedly summarized and compressed to make room for new input. Repeated summarization requires an intensive ongoing process guided by heuristics that help optimize the memory for future needs. Sensory input is rapidly encoded as simple statistics that are progressively elaborated into more abstract constructs. This framework differs from previous accounts of memory by reliance on statistics as a representation of memory, the use of heuristics to guide the choice of statistics at each summarization step, and the hypothesis of a process that is complex and expensive. The framework is intended as an aid to make sense of our extensive knowledge of memory, and bring us closer to an understanding of memory in functional and mechanistic terms.
Authors: Tamir Shor, Moti Freiman, Chaim Baskin, Alex Bronstein
Abstract: Cardiac T1 mapping provides critical quantitative insights into myocardial tissue composition, enabling the assessment of pathologies such as fibrosis, inflammation, and edema. However, the inherently dynamic nature of the heart imposes strict limits on acquisition times, making high-resolution T1 mapping a persistent challenge. Compressed sensing (CS) approaches have reduced scan durations by undersampling k-space and reconstructing images from partial data, and recent studies show that jointly optimizing the undersampling patterns with the reconstruction network can substantially improve performance. Still, most current T1 mapping pipelines rely on static, hand-crafted masks that do not exploit the full acceleration and accuracy potential. In this work, we introduce T1-PILOT: an end-to-end method that explicitly incorporates the T1 signal relaxation model into the sampling-reconstruction framework to guide the learning of non-Cartesian trajectories, crossframe alignment, and T1 decay estimation. Through extensive experiments on the CMRxRecon dataset, T1-PILOT significantly outperforms several baseline strategies (including learned single-mask and fixed radial or golden-angle sampling schemes), achieving higher T1 map fidelity at greater acceleration factors. In particular, we observe consistent gains in PSNR and VIF relative to existing methods, along with marked improvements in delineating finer myocardial structures. Our results highlight that optimizing sampling trajectories in tandem with the physical relaxation model leads to both enhanced quantitative accuracy and reduced acquisition times.
Authors: Zhijian Zhuo, Yutao Zeng, Ya Wang, Sijun Zhang, Jian Yang, Xiaoqing Li, Xun Zhou, Jinwen Ma
Abstract: Transformers have become the de facto architecture for a wide range of machine learning tasks, particularly in large language models (LLMs). Despite their remarkable performance, many challenges remain in training deep transformer networks, especially regarding the position of the layer normalization. While Pre-Norm structures facilitate more stable training owing to their stronger identity path, they often lead to suboptimal performance compared to Post-Norm. In this paper, we propose $\textbf{HybridNorm}$, a simple yet effective hybrid normalization strategy that integrates the advantages of both Pre-Norm and Post-Norm. Specifically, HybridNorm employs QKV normalization within the attention mechanism and Post-Norm in the feed-forward network (FFN) of each transformer block. We provide both theoretical insights and empirical evidence to demonstrate that HybridNorm improves the gradient flow and the model robustness. Extensive experiments on large-scale transformer models, including both dense and sparse variants, show that HybridNorm consistently outperforms both Pre-Norm and Post-Norm approaches across multiple benchmarks. These findings highlight the potential of HybridNorm as a more stable and effective technique for improving the training and performance of deep transformer models. Code is available at https://github.com/BryceZhuo/HybridNorm.
Authors: Alexei V. Tkachenko
Abstract: The rapid growth of deep neural networks (DNNs) has brought increasing attention to their energy use during training and inference. Here, we establish the thermodynamic bounds on energy consumption in quasi-static analog DNNs by mapping modern feedforward architectures onto a physical free-energy functional. This framework provides a direct statistical-mechanical interpretation of quasi-static DNNs. As a result, inference can proceed in a thermodynamically reversible manner, with vanishing minimal energy cost, in contrast to the Landauer limit that constrains digital hardware. Importantly, inference corresponds to relaxation to a unique free-energy minimum with F_{\min}=0, allowing all constraints to be satisfied without residual stress. By comparison, training overconstrains the system: simultaneous clamping of inputs and outputs generates stresses that propagate backward through the architecture, reproducing the rules of backpropagation. Parameter annealing then relaxes these stresses, providing a purely physical route to learning without an explicit loss function. We further derive a universal lower bound on training energy, E< 2NDkT, which scales with both the number of trainable parameters and the dataset size.
Authors: Nicola Bena, Claudia Diamantini, Michela Natilli, Luigi Romano, Giovanni Stilo, Valentina Pansanella, Claudio A. Ardagna, Anna Monreale, Roberto Trasarti
Abstract: Proceedings of the 3rd Italian Conference on Big Data and Data Science (ITADATA2024), held in Pisa, Italy, September 17-19, 2024. The Italian Conference on Big Data and Data Science (ITADATA2024) is the annual event supported by the CINI Big Data National Laboratory and ISTI CNR that aims to put together Italian researchers and professionals from academia, industry, government, and public administration working in the field of big data and data science, as well as related fields (e.g., security and privacy, HPC, Cloud). ITADATA2024 covered research on all theoretical and practical aspects of Big Data and data science including data governance, data processing, data analysis, data reporting, data protection, as well as experimental studies and lessons learned. In particular, ITADATA2024 focused on - Data spaces - Data processing life cycle - Machine learning and Large Language Models - Applications of big data and data science in healthcare, finance, industry 5.0, and beyond - Data science for social network analysis
Authors: Xiang Xu, Lingdong Kong, Hui Shuai, Wenwei Zhang, Liang Pan, Kai Chen, Ziwei Liu, Qingshan Liu
Abstract: LiDAR representation learning has emerged as a promising approach to reducing reliance on costly and labor-intensive human annotations. While existing methods primarily focus on spatial alignment between LiDAR and camera sensors, they often overlook the temporal dynamics critical for capturing motion and scene continuity in driving scenarios. To address this limitation, we propose SuperFlow++, a novel framework that integrates spatiotemporal cues in both pretraining and downstream tasks using consecutive LiDAR-camera pairs. SuperFlow++ introduces four key components: (1) a view consistency alignment module to unify semantic information across camera views, (2) a dense-to-sparse consistency regularization mechanism to enhance feature robustness across varying point cloud densities, (3) a flow-based contrastive learning approach that models temporal relationships for improved scene understanding, and (4) a temporal voting strategy that propagates semantic information across LiDAR scans to improve prediction consistency. Extensive evaluations on 11 heterogeneous LiDAR datasets demonstrate that SuperFlow++ outperforms state-of-the-art methods across diverse tasks and driving conditions. Furthermore, by scaling both 2D and 3D backbones during pretraining, we uncover emergent properties that provide deeper insights into developing scalable 3D foundation models. With strong generalizability and computational efficiency, SuperFlow++ establishes a new benchmark for data-efficient LiDAR-based perception in autonomous driving. The code is publicly available at https://github.com/Xiangxu-0103/SuperFlow
Authors: Haofei Lu, Yifei Dong, Zehang Weng, Florian T. Pokorny, Jens Lundell, Danica Kragic
Abstract: We introduce the sequential multi-object robotic grasp sampling algorithm SeqGrasp that can robustly synthesize stable grasps on diverse objects using the robotic hand's partial Degrees of Freedom (DoF). We use SeqGrasp to construct the large-scale Allegro Hand sequential grasping dataset SeqDataset and use it for training the diffusion-based sequential grasp generator SeqDiffuser. We experimentally evaluate SeqGrasp and SeqDiffuser against the state-of-the-art non-sequential multi-object grasp generation method MultiGrasp in simulation and on a real robot. The experimental results demonstrate that SeqGrasp and SeqDiffuser reach an 8.71%-43.33% higher grasp success rate than MultiGrasp. Furthermore, SeqDiffuser is approximately 1000 times faster at generating grasps than SeqGrasp and MultiGrasp. Project page: https://yulihn.github.io/SeqGrasp/.
Authors: Eviatar Bach, Ricardo Baptista, Edoardo Calvello, Bohan Chen, Andrew Stuart
Abstract: The filtering distribution in hidden Markov models evolves according to the law of a mean-field model in state-observation space. The ensemble Kalman filter (EnKF) approximates this mean-field model with an ensemble of interacting particles, employing a Gaussian ansatz for the joint distribution of the state and observation at each observation time. These methods are robust, but the Gaussian ansatz limits accuracy. Here this shortcoming is addressed by using machine learning to map the joint predicted state and observation to the updated state estimate. The derivation of methods from a mean field formulation of the true filtering distribution suggests a single parametrization of the algorithm that can be deployed at different ensemble sizes. And we use a mean field formulation of the ensemble Kalman filter as an inductive bias for our architecture. To develop this perspective, in which the mean-field limit of the algorithm and finite interacting ensemble particle approximations share a common set of parameters, a novel form of neural operator is introduced, taking probability distributions as input: a measure neural mapping (MNM). A MNM is used to design a novel approach to filtering, the MNM-enhanced ensemble filter (MNMEF), which is defined in both the mean-field limit and for interacting ensemble particle approximations. The ensemble approach uses empirical measures as input to the MNM and is implemented using the set transformer, which is invariant to ensemble permutation and allows for different ensemble sizes. In practice fine-tuning of a small number of parameters, for specific ensemble sizes, further enhances the accuracy of the scheme. The promise of the approach is demonstrated by its superior root-mean-square-error performance relative to leading methods in filtering the Lorenz '96 and Kuramoto-Sivashinsky models.
Authors: Jakob Benjamin Wessel, Callum J. R. Murphy-Barltrop, Emma S. Simpson
Abstract: With the recent development of new geometric and angular-radial frameworks for multivariate extremes, reliably simulating from angular variables in moderate-to-high dimensions is of increasing importance. Empirical approaches have the benefit of simplicity, and work reasonably well in low dimensions, but as the number of variables increases, they can lack the required flexibility and scalability. Classical parametric models for angular variables, such as the von Mises--Fisher distribution (vMF), provide an alternative. Exploiting finite mixtures of vMF distributions increases their flexibility, but there are cases where, without letting the number of mixture components grow considerably, a mixture model with a fixed number of components is not sufficient to capture the intricate features that can arise in data. Owing to their flexibility, generative deep learning methods are able to capture complex data structures; they therefore have the potential to be useful in the simulation of multivariate angular variables. In this paper, we introduce a range of deep learning approaches for this task, including generative adversarial networks, normalizing flows and flow matching. We assess their performance via a range of metrics, and make comparisons to the more classical approach of using a finite mixture of vMF distributions. The methods are also applied to a metocean data set, with diagnostics indicating strong performance, demonstrating the applicability of such techniques to real-world, complex data structures.
Authors: Ruiyue Huang, Claire E. Heaney, Maarten van Reeuwijk
Abstract: The Neural Physics approach is used to determine the parameters of a simple land-surface model using PyTorch's backpropagation engine to carry out the optimisation. In order to test the inverse model, a synthetic dataset is created by running the model in forward mode with known parameter values to create soil temperature time series that can be used as observations for the inverse model. We show that it is not possible to obtain a reliable parameter estimation using a time series of soil temperature observed at a single depth. Using measurements at two depths, reliable parameter estimates can be obtained although it is not possible to differentiate between latent and sensible heat fluxes. We apply the inverse model to urban flux tower data in Phoenix, United States, and show that the thermal conductivity, volumetric heat capacity and the combined sensible-latent heat transfer coefficient can be reliably estimated using an observed value for the effective surface albedo. The resulting model accurately predicts the outgoing longwave radiation, conductive soil fluxes and the combined sensible-latent heat fluxes.
Authors: Chris Wise, Akram Youssry, Alberto Peruzzo, Jo Plested, Matt Woolley
Abstract: Qubit control protocols have traditionally leveraged a characterisation of the qubit-bath coupling via its power spectral density. Previous work proposed the inference of noise operators that characterise the influence of a classical bath using a grey-box approach that combines deep neural networks with physics-encoded layers. This overall structure is complex and poses challenges in scaling and real-time operations. Here, we show that no expensive neural networks are needed and that this noise operator description admits an efficient parameterisation. We refer to the resulting parameter space as the \textit{quantum feature space} of the qubit dynamics resulting from the coupled bath. We show that the Euclidean distance defined over the quantum feature space provides an effective method for classifying noise processes in the presence of a given set of controls. Using the quantum feature space as the input space for a simple machine learning algorithm (random forest, in this case), we demonstrate that it can effectively classify the stationarity and the broad class of noise processes perturbing a qubit. Finally, we explore how control pulse parameters map to the quantum feature space.
Authors: Ammar Daskin
Abstract: In this paper, we present a framework for modeling quantum recurrent neural networks (RNNs) and their enhanced version, long short-term memory (LSTM) networks using the core ideas presented by Linden et al. (2009), where the entangling and disentangling power of unitary transformations is investigated. In particular, we interpret entangling and disentangling power as information retention and forgetting mechanisms in LSTMs. Thus, entanglement emerges as a key component of the optimization (training) process. We believe that, by leveraging prior knowledge of the entangling power of unitaries, the proposed quantum-classical framework can guide the design of better-parameterized quantum circuits for various real-world applications.
Authors: Mostafa Jafari, Alireza Shameli-Sendi
Abstract: Machine learning is a key tool for Android malware detection, effectively identifying malicious patterns in apps. However, ML-based detectors are vulnerable to evasion attacks, where small, crafted changes bypass detection. Despite progress in adversarial defenses, the lack of comprehensive evaluation frameworks in binary-constrained domains limits understanding of their robustness. We introduce two key contributions. First, Prioritized Binary Rounding, a technique to convert continuous perturbations into binary feature spaces while preserving high attack success and low perturbation size. Second, the sigma-binary attack, a novel adversarial method for binary domains, designed to achieve attack goals with minimal feature changes. Experiments on the Malscan dataset show that sigma-binary outperforms existing attacks and exposes key vulnerabilities in state-of-the-art defenses. Defenses equipped with adversary detectors, such as KDE, DLA, DNN+, and ICNN, exhibit significant brittleness, with attack success rates exceeding 90% using fewer than 10 feature modifications and reaching 100% with just 20. Adversarially trained defenses, including AT-rFGSM-k, AT-MaxMA, improves robustness under small budgets but remains vulnerable to unrestricted perturbations, with attack success rates of 99.45% and 96.62%, respectively. Although PAD-SMA demonstrates strong robustness against state-of-the-art gradient-based adversarial attacks by maintaining an attack success rate below 16.55%, the sigma-binary attack significantly outperforms these methods, achieving a 94.56% success rate under unrestricted perturbations. These findings highlight the critical need for precise method like sigma-binary to expose hidden vulnerabilities in existing defenses and support the development of more resilient malware detection systems.
Authors: Zhangying Feng, Qianglong Chen, Ning Lu, Yongqian Li, Siqi Cheng, Shuangmu Peng, Duyu Tang, Shengcai Liu, Zhirui Zhang
Abstract: The development of reasoning capabilities represents a critical frontier in large language models (LLMs) research, where reinforcement learning (RL) and process reward models (PRMs) have emerged as predominant methodological frameworks. Contrary to conventional wisdom, empirical evidence from DeepSeek-R1 demonstrates that pure RL training focused on mathematical problem-solving can progressively enhance reasoning abilities without PRM integration, challenging the perceived necessity of process supervision. In this study, we conduct a systematic investigation of the relationship between RL training and PRM capabilities. Our findings demonstrate that problem-solving proficiency and process supervision capabilities represent complementary dimensions of reasoning that co-evolve synergistically during pure RL training. In particular, current PRMs underperform simple baselines like majority voting when applied to state-of-the-art models such as DeepSeek-R1 and QwQ-32B. To address this limitation, we propose Self-PRM, an introspective framework in which models autonomously evaluate and rerank their generated solutions through self-reward mechanisms. Although Self-PRM consistently improves the accuracy of the benchmark (particularly with larger sample sizes), analysis exposes persistent challenges: The approach exhibits low precision (<10\%) on difficult problems, frequently misclassifying flawed solutions as valid. These analyses underscore the need for continued RL scaling to improve reward alignment and introspective accuracy. Overall, our findings suggest that PRM may not be essential for enhancing complex reasoning, as pure RL not only improves problem-solving skills but also inherently fosters robust PRM capabilities. We hope these findings provide actionable insights for building more reliable and self-aware complex reasoning models.
Authors: Lucas Saldyt, Subbarao Kambhampati
Abstract: This paper aims to understand how neural networks learn algorithmic reasoning by addressing two questions: How faithful are learned algorithms when they are effective, and why do neural networks fail to learn effective algorithms otherwise? To answer these questions, we use neural compilation, a technique that directly encodes a source algorithm into neural network parameters, enabling the network to compute the algorithm exactly. This enables comparison between compiled and conventionally learned parameters, intermediate vectors, and behaviors. This investigation is crucial for developing neural networks that robustly learn complexalgorithms from data. Our analysis focuses on graph neural networks (GNNs), which are naturally aligned with algorithmic reasoning tasks, specifically our choices of BFS, DFS, and Bellman-Ford, which cover the spectrum of effective, faithful, and ineffective learned algorithms. Commonly, learning algorithmic reasoning is framed as induction over synthetic data, where a parameterized model is trained on inputs, traces, and outputs produced by an underlying ground truth algorithm. In contrast, we introduce a neural compilation method for GNNs, which sets network parameters analytically, bypassing training. Focusing on GNNs leverages their alignment with algorithmic reasoning, extensive algorithmic induction literature, and the novel application of neural compilation to GNNs. Overall, this paper aims to characterize expressability-trainability gaps - a fundamental shortcoming in learning algorithmic reasoning. We hypothesize that inductive learning is most effective for parallel algorithms contained within the computational class \texttt{NC}.
Authors: Emanuele La Malfa, Gabriele La Malfa, Samuele Marro, Jie M. Zhang, Elizabeth Black, Michael Luck, Philip Torr, Michael Wooldridge
Abstract: Recent interest in Multi-Agent Systems of Large Language Models (MAS LLMs) has led to an increase in frameworks leveraging multiple LLMs to tackle complex tasks. However, much of this literature appropriates the terminology of MAS without engaging with its foundational principles. In this position paper, we highlight critical discrepancies between MAS theory and current MAS LLMs implementations, focusing on four key areas: the social aspect of agency, environment design, coordination and communication protocols, and measuring emergent behaviours. Our position is that many MAS LLMs lack multi-agent characteristics such as autonomy, social interaction, and structured environments, and often rely on oversimplified, LLM-centric architectures. The field may slow down and lose traction by revisiting problems the MAS literature has already addressed. Therefore, we systematically analyse this issue and outline associated research opportunities; we advocate for better integrating established MAS concepts and more precise terminology to avoid mischaracterisation and missed opportunities.
Authors: Rifat Sadik, Tanvir Rahman, Arpan Bhattacharjee, Bikash Chandra Halder, Ismail Hossain, Rifat Sarker Aoyon, Md. Golam Rabiul Alam, Jia Uddin
Abstract: Deep learning models have shown remarkable success in dermatological image analysis, offering potential for automated skin disease diagnosis. Previously, convolutional neural network(CNN) based architectures have achieved immense popularity and success in computer vision (CV) based task like skin image recognition, generation and video analysis. But with the emergence of transformer based models, CV tasks are now are nowadays carrying out using these models. Vision Transformers (ViTs) is such a transformer-based models that have shown success in computer vision. It uses self-attention mechanisms to achieve state-of-the-art performance across various tasks. However, their reliance on global attention mechanisms makes them susceptible to adversarial perturbations. This paper aims to investigate the susceptibility of ViTs for medical images to adversarial watermarking-a method that adds so-called imperceptible perturbations in order to fool models. By generating adversarial watermarks through Projected Gradient Descent (PGD), we examine the transferability of such attacks to CNNs and analyze the performance defense mechanism -- adversarial training. Results indicate that while performance is not compromised for clean images, ViTs certainly become much more vulnerable to adversarial attacks: an accuracy drop of as low as 27.6%. Nevertheless, adversarial training raises it up to 90.0%.
Authors: Xingyang Li, Muyang Li, Tianle Cai, Haocheng Xi, Shuo Yang, Yujun Lin, Lvmin Zhang, Songlin Yang, Jinbo Hu, Kelly Peng, Maneesh Agrawala, Ion Stoica, Kurt Keutzer, Song Han
Abstract: Recent advances in diffusion models have enabled high-quality video generation, but the additional temporal dimension significantly increases computational costs, making training and inference on long videos prohibitively expensive. In this paper, we identify a phenomenon we term Spatiotemporal Energy Decay in video diffusion models: post-softmax attention scores diminish as spatial and temporal distance between tokens increase, akin to the physical decay of signal or waves over space and time in nature. Motivated by this, we propose Radial Attention, a scalable sparse attention mechanism with $\mathcal{O}(n \log n)$ complexity that translates energy decay into exponentially decaying compute density, which is significantly more efficient than standard $\mathcal{O}(n^2)$ dense attention and more expressive than linear attention. Specifically, Radial Attention employs a simple, static attention mask where each token attends to spatially nearby tokens, with the attention window size shrinking with temporal distance. Moreover, it allows pre-trained video diffusion models to extend their generation length with efficient LoRA-based fine-tuning. Extensive experiments show that Radial Attention maintains video quality across Wan2.1-14B, HunyuanVideo, and Mochi 1, achieving up to a 1.9$\times$ speedup over the original dense attention. With minimal tuning, it enables video generation up to 4$\times$ longer while reducing training costs by up to 4.4$\times$ compared to direct fine-tuning and accelerating inference by up to 3.7$\times$ compared to dense attention inference. Code is released at \href{https://github.com/mit-han-lab/radial-attention}{https://github.com/mit-han-lab/radial-attention}.
URLs: https://github.com/mit-han-lab/radial-attention, https://github.com/mit-han-lab/radial-attention
Authors: Sarthak Choudhary, Divyam Anshumaan, Nils Palumbo, Somesh Jha
Abstract: LLM-integrated applications and agents are vulnerable to prompt injection attacks, where adversaries embed malicious instructions within seemingly benign input data to manipulate the LLM's intended behavior. Recent defenses based on known-answer detection (KAD) scheme have reported near-perfect performance by observing an LLM's output to classify input data as clean or contaminated. KAD attempts to repurpose the very susceptibility to prompt injection as a defensive mechanism. We formally characterize the KAD scheme and uncover a structural vulnerability that invalidates its core security premise. To exploit this fundamental vulnerability, we methodically design an adaptive attack, DataFlip. It consistently evades KAD defenses, achieving detection rates as low as $0\%$ while reliably inducing malicious behavior with a success rate of $91\%$, all without requiring white-box access to the LLM or any optimization procedures.
Authors: Kyriakos Georgiou, Constantinos Siettos, Athanasios N. Yannacopoulos
Abstract: Building on our previous work introducing Fredholm Neural Networks (Fredholm NNs/ FNNs) for solving integral equations, we extend the framework to tackle forward and inverse problems for linear and semi-linear elliptic partial differential equations. The proposed scheme consists of a deep neural network (DNN) which is designed to represent the iterative process of fixed-point iterations for the solution of elliptic PDEs using the boundary integral method within the framework of potential theory. The number of layers, weights, biases and hyperparameters are computed in an explainable manner based on the iterative scheme, and we therefore refer to this as the Potential Fredholm Neural Network (PFNN). We show that this approach ensures both accuracy and explainability, achieving small errors in the interior of the domain, and near machine-precision on the boundary. We provide a constructive proof for the consistency of the scheme and provide explicit error bounds for both the interior and boundary of the domain, reflected in the layers of the PFNN. These error bounds depend on the approximation of the boundary function and the integral discretization scheme, both of which directly correspond to components of the Fredholm NN architecture. In this way, we provide an explainable scheme that explicitly respects the boundary conditions. We assess the performance of the proposed scheme for the solution of both the forward and inverse problem for linear and semi-linear elliptic PDEs in two dimensions.
Authors: Abdelrahman S. Abdelrahman, Shuvro Chowdhury, Flaviano Morone, Kerem Y. Camsari
Abstract: We introduce a generalized \textit{Probabilistic Approximate Optimization Algorithm (PAOA)}, a classical variational Monte Carlo framework that extends and formalizes prior work by Weitz \textit{et al.}~\cite{Combes_2023}, enabling parameterized and fast sampling on present-day Ising machines and probabilistic computers. PAOA operates by iteratively modifying the couplings of a network of binary stochastic units, guided by cost evaluations from independent samples. We establish a direct correspondence between derivative-free updates and the gradient of the full Markov flow over the exponentially large state space, showing that PAOA admits a principled variational formulation. Simulated annealing emerges as a limiting case under constrained parameterizations, and we implement this regime on an FPGA-based probabilistic computer with on-chip annealing to solve large 3D spin-glass problems. Benchmarking PAOA against QAOA on the canonical 26-spin Sherrington-Kirkpatrick model with matched parameters reveals superior performance for PAOA. We show that PAOA naturally extends simulated annealing by optimizing multiple temperature profiles, leading to improved performance over SA on heavy-tailed problems such as SK-L\'evy.
Authors: Tao Jiang, Lin Xiao
Abstract: We consider stochastic approximation with block-coordinate stepsizes and propose adaptive stepsize rules that aim to minimize the expected distance from the next iterate to an (unknown) target point. These stepsize rules employ online estimates of the second moment of the search direction along each block coordinate. The popular Adam algorithm can be interpreted as a variant with a specific estimator. By leveraging a simple conditional estimator, we derive a new method that obtains competitive performance against Adam but requires less memory and fewer hyper-parameters. We prove that this family of methods converges almost surely to a small neighborhood of the target point, and the radius of the neighborhood depends on the bias and variance of the second-moment estimator. Our analysis relies on a simple aiming condition that assumes neither convexity nor smoothness, thus has broad applicability.
Authors: Tomek Korbak, Mikita Balesni, Elizabeth Barnes, Yoshua Bengio, Joe Benton, Joseph Bloom, Mark Chen, Alan Cooney, Allan Dafoe, Anca Dragan, Scott Emmons, Owain Evans, David Farhi, Ryan Greenblatt, Dan Hendrycks, Marius Hobbhahn, Evan Hubinger, Geoffrey Irving, Erik Jenner, Daniel Kokotajlo, Victoria Krakovna, Shane Legg, David Lindner, David Luan, Aleksander M\k{a}dry, Julian Michael, Neel Nanda, Dave Orr, Jakub Pachocki, Ethan Perez, Mary Phuong, Fabien Roger, Joshua Saxe, Buck Shlegeris, Mart\'in Soto, Eric Steinberger, Jasmine Wang, Wojciech Zaremba, Bowen Baker, Rohin Shah, Vlad Mikulik
Abstract: AI systems that "think" in human language offer a unique opportunity for AI safety: we can monitor their chains of thought (CoT) for the intent to misbehave. Like all other known AI oversight methods, CoT monitoring is imperfect and allows some misbehavior to go unnoticed. Nevertheless, it shows promise and we recommend further research into CoT monitorability and investment in CoT monitoring alongside existing safety methods. Because CoT monitorability may be fragile, we recommend that frontier model developers consider the impact of development decisions on CoT monitorability.
Authors: Roy H. Jennings, Genady Paikin, Roy Shaul, Evgeny Soloveichik
Abstract: Multimodal Large Language Models (MLLMs) show promise for image-based regression tasks, but current approaches face key limitations. Recent methods fine-tune MLLMs using preset output vocabularies and generic task-level prompts (e.g., "How would you rate this image?"), assuming this mimics human rating behavior. Our analysis reveals that these approaches provide no benefit over image-only training. Models using preset vocabularies and generic prompts perform equivalently to image-only models, failing to leverage semantic understanding from textual input. We propose Regression via Transformer-Based Classification (RvTC), which replaces vocabulary-constrained classification with a flexible bin-based approach. Unlike approaches that address discretization errors through complex distributional modeling, RvTC eliminates manual vocabulary crafting through straightforward bin increase, achieving state-of-the-art performance on four image assessment datasets using only images. More importantly, we demonstrate that data-specific prompts dramatically improve performance. Unlike generic task descriptions, prompts containing semantic information about specific images enable MLLMs to leverage cross-modal understanding. On the AVA dataset, adding challenge titles to prompts substantially improves our already state-of-the-art image-only baseline. We demonstrate through empirical evidence from the AVA and AGIQA-3k datasets that MLLMs benefit from semantic prompt information, surpassing mere statistical biases. We validate RvTC across two different MLLM architectures, demonstrating consistent improvements and method generalizability.
Authors: Simin Huo, Ning Li
Abstract: We introduce Iwin Transformer, a novel position-embedding-free hierarchical vision transformer, which can be fine-tuned directly from low to high resolution, through the collaboration of innovative interleaved window attention and depthwise separable convolution. This approach uses attention to connect distant tokens and applies convolution to link neighboring tokens, enabling global information exchange within a single module, overcoming Swin Transformer's limitation of requiring two consecutive blocks to approximate global attention. Extensive experiments on visual benchmarks demonstrate that Iwin Transformer exhibits strong competitiveness in tasks such as image classification (87.4 top-1 accuracy on ImageNet-1K), semantic segmentation and video action recognition. We also validate the effectiveness of the core component in Iwin as a standalone module that can seamlessly replace the self-attention module in class-conditional image generation. The concepts and methods introduced by the Iwin Transformer have the potential to inspire future research, like Iwin 3D Attention in video generation. The code and models are available at https://github.com/cominder/Iwin-Transformer.
Authors: Xuecheng Bai, Yuxiang Wang, Boyu Hu, Qinyuan Jie, Chuanzhi Xu, Kechen Li, Hongru Xiao, Vera Chung
Abstract: Low-light image enhancement remains a challenging task, particularly in preserving object edge continuity and fine structural details under extreme illumination degradation. In this paper, we propose a novel model, DRWKV (Detailed Receptance Weighted Key Value), which integrates our proposed Global Edge Retinex (GER) theory, enabling effective decoupling of illumination and edge structures for enhanced edge fidelity. Secondly, we introduce Evolving WKV Attention, a spiral-scanning mechanism that captures spatial edge continuity and models irregular structures more effectively. Thirdly, we design the Bilateral Spectrum Aligner (Bi-SAB) and a tailored MS2-Loss to jointly align luminance and chrominance features, improving visual naturalness and mitigating artifacts. Extensive experiments on five LLIE benchmarks demonstrate that DRWKV achieves leading performance in PSNR, SSIM, and NIQE while maintaining low computational complexity. Furthermore, DRWKV enhances downstream performance in low-light multi-object tracking tasks, validating its generalization capabilities.
Authors: Daeyong Kwon, SeungHeon Doh, Juhan Nam
Abstract: Recent advancements in Large language models (LLMs) have demonstrated remarkable capabilities across diverse domains. While they exhibit strong zero-shot performance on various tasks, LLMs' effectiveness in music-related applications remains limited due to the relatively small proportion of music-specific knowledge in their training data. To address this limitation, we propose MusT-RAG, a comprehensive framework based on Retrieval Augmented Generation (RAG) to adapt general-purpose LLMs for text-only music question answering (MQA) tasks. RAG is a technique that provides external knowledge to LLMs by retrieving relevant context information when generating answers to questions. To optimize RAG for the music domain, we (1) propose MusWikiDB, a music-specialized vector database for the retrieval stage, and (2) utilizes context information during both inference and fine-tuning processes to effectively transform general-purpose LLMs into music-specific models. Our experiment demonstrates that MusT-RAG significantly outperforms traditional fine-tuning approaches in enhancing LLMs' music domain adaptation capabilities, showing consistent improvements across both in-domain and out-of-domain MQA benchmarks. Additionally, our MusWikiDB proves substantially more effective than general Wikipedia corpora, delivering superior performance and computational efficiency.
Authors: Bernarda Petek, David Nabergoj, Erik \v{S}trumbelj
Abstract: We present a general approach to visualizing uncertainty in static 2-D statistical graphics. If we treat a visualization as a function of its underlying quantities, uncertainty in those quantities induces a distribution over images. We show how to aggregate these images into a single visualization that represents the uncertainty. The approach can be viewed as a generalization of sample-based approaches that use overlay. Notably, standard representations, such as confidence intervals and bands, emerge with their usual coverage guarantees without being explicitly quantified or visualized. As a proof of concept, we implement our approach in the IID setting using resampling, provided as an open-source Python library. Because the approach operates directly on images, the user needs only to supply the data and the code for visualizing the quantities of interest without uncertainty. Through several examples, we show how both familiar and novel forms of uncertainty visualization can be created. The implementation is not only a practical validation of the underlying theory but also an immediately usable tool that can complement existing uncertainty-visualization libraries.
Authors: Wentao Zhang, Yilei Zhao, Chuqiao Zong, Xinrun Wang, Bo An
Abstract: Financial AI holds great promise for transforming modern finance, with the potential to support a wide range of tasks such as market forecasting, portfolio management, quantitative trading, and automated analysis. However, existing platforms remain limited in task coverage, lack robust multimodal data integration, and offer insufficient support for the training and deployment of large language models (LLMs). In response to these limitations, we present FinWorld, an all-in-one open-source platform that provides end-to-end support for the entire financial AI workflow, from data acquisition to experimentation and deployment. FinWorld distinguishes itself through native integration of heterogeneous financial data, unified support for diverse AI paradigms, and advanced agent automation, enabling seamless development and deployment. Leveraging data from 2 representative markets, 4 stock pools, and over 800 million financial data points, we conduct comprehensive experiments on 4 key financial AI tasks. These experiments systematically evaluate deep learning and reinforcement learning algorithms, with particular emphasis on RL-based finetuning for LLMs and LLM Agents. The empirical results demonstrate that FinWorld significantly enhances reproducibility, supports transparent benchmarking, and streamlines deployment, thereby providing a strong foundation for future research and real-world applications. Code is available at Github~\footnote{https://github.com/DVampire/FinWorld}.
Authors: Ziyin Xiao, Toyotaro Suzumura
Abstract: Cross-domain recommender (CDR) systems aim to transfer knowledge from data-rich domains to data-sparse ones, alleviating sparsity and cold-start issues present in conventional single-domain recommenders. However, many CDR approaches rely on overlapping users or items to establish explicit cross-domain connections, which is unrealistic in practice. Moreover, most methods represent user preferences as fixed discrete vectors, limiting their ability to capture the fine-grained and multi-aspect nature of user interests. To address these limitations, we propose DUP-OT (Distributional User Preferences with Optimal Transport), a novel framework for non-overlapping CDR. DUP-OT consists of three stages: (1) a shared preprocessing module that extracts review-based embeddings using a unified sentence encoder and autoencoder; (2) a user preference modeling module that represents each user's interests as a Gaussian Mixture Model (GMM) over item embeddings; and (3) an optimal-transport-based alignment module that matches Gaussian components across domains, enabling effective preference transfer for target-domain rating prediction. Experiments on Amazon Review datasets demonstrate that DUP-OT mitigates domain discrepancy and significantly outperforms state-of-the-art baselines under strictly non-overlapping training settings, with user correspondence revealed only for inference-time evaluation.
Authors: Chatipat Lorpaiboon, Jonathan Weare, Aaron R. Dinner
Abstract: For a transition between two stable states, the committor is the probability that the dynamics leads to one stable state before the other. It can be estimated from trajectory data by minimizing an expression for the transition rate that depends on a lag time. We show that an existing such expression is minimized by the exact committor only when the lag time is a single time step, resulting in a biased estimate in practical applications. We introduce an alternative expression that is minimized by the exact committor at any lag time. The key idea is that, when trajectories enter the stable states, the times that they enter (stopping times) must be used for estimating the committor and transition rate instead of the lag time. Numerical tests on benchmark systems demonstrate that our committor and transition rate estimates are much less sensitive to the choice of lag time. We show how further accuracy for the transition rate can be achieved by combining results from two lag times. We also relate the transition rate expression to a variational approach for kinetic statistics based on the mean-squared residual and discuss further numerical considerations with the aid of a decomposition of the error into dynamic modes.
Authors: Milan Marocchi, Matthew Fynn, Kayapanda Mandana, Yue Rong
Abstract: Cardiovascular diseases (CVDs) are the leading cause of death worldwide, accounting for approximately 17.9 million deaths each year. Early detection is critical, creating a demand for accurate and inexpensive pre-screening methods. Deep learning has recently been applied to classify abnormal heart sounds indicative of CVDs using synchronised phonocardiogram (PCG) and electrocardiogram (ECG) signals, as well as multichannel PCG (mPCG). However, state-of-the-art architectures remain underutilised due to the limited availability of synchronised and multichannel datasets. Augmented datasets and pre-trained models provide a pathway to overcome these limitations, enabling transformer-based architectures to be trained effectively. This work combines traditional signal processing with denoising diffusion models, WaveGrad and DiffWave, to create an augmented dataset to fine-tune a Wav2Vec 2.0-based classifier on multimodal and multichannel heart sound datasets. The approach achieves state-of-the-art performance. On the Computing in Cardiology (CinC) 2016 dataset of single channel PCG, accuracy, unweighted average recall (UAR), sensitivity, specificity and Matthew's correlation coefficient (MCC) reach 92.48%, 93.05%, 93.63%, 92.48%, 94.93% and 0.8283, respectively. Using the synchronised PCG and ECG signals of the training-a dataset from CinC, 93.14%, 92.21%, 94.35%, 90.10%, 95.12% and 0.8380 are achieved for accuracy, UAR, sensitivity, specificity and MCC, respectively. Using a wearable vest dataset consisting of mPCG data, the model achieves 77.13% accuracy, 74.25% UAR, 86.47% sensitivity, 62.04% specificity, and 0.5082 MCC. These results demonstrate the effectiveness of transformer-based models for CVD detection when supported by augmented datasets, highlighting their potential to advance multimodal and multichannel heart sound classification.
Authors: Jiawei Shan, Zhifeng Chen, Yiming Dong, Yazhen Wang, Jiwei Zhao
Abstract: Semi-supervised learning (SSL) arises in practice when labeled data are scarce or expensive to obtain, while large quantities of unlabeled data are readily available. With the growing adoption of machine learning techniques, it has become increasingly feasible to generate multiple predicted labels using a variety of models and algorithms, including deep learning, large language models, and generative AI. In this paper, we propose a novel approach that safely and adaptively aggregates multiple black-box predictions of uncertain quality for both inference and prediction tasks. Our method provides two key guarantees: (i) it never performs worse than using the labeled data alone, regardless of the quality of the predictions; and (ii) if any one of the predictions (without knowing which one) perfectly fits the ground truth, the algorithm adaptively exploits this to achieve either a faster convergence rate or the semiparametric efficiency bound. We demonstrate the effectiveness of the proposed algorithm through small-scale simulations and two real-data analyses with distinct scientific goals. A user-friendly R package, sada, is provided to facilitate practical implementation.
Authors: Hai Siong Tan
Abstract: We examine the use of a novel variant of Physics-Informed Neural Networks to predict cosmological parameters from recent supernovae and baryon acoustic oscillations (BAO) datasets. Our machine learning framework generates uncertainty estimates for target variables and the inferred unknown parameters of the underlying PDE descriptions. Built upon a hybrid of the principles of Evidential Deep Learning, Physics-Informed Neural Networks, Bayesian Neural Networks and Gaussian Processes, our model enables learning of the posterior distribution of the unknown PDE parameters through standard gradient-descent based training. We apply our model to an up-to-date BAO dataset (Bousis et al. 2024) calibrated with the CMB-inferred sound horizon, and the Pantheon$+$ Sne Ia distances (Scolnic et al. 2018), examining the relative effectiveness and mutual consistency among the standard $\Lambda$CDM, $w$CDM and $\Lambda_s$CDM models. Unlike previous results arising from the standard approach of minimizing an appropriate $\chi^2$ function, the posterior distributions for parameters in various models trained purely on Pantheon$+$ data were found to be largely contained within the $2\sigma$ contours of their counterparts trained on BAO data. Their posterior medians for $h_0$ were within about $2\sigma$ of one another, indicating that our machine learning-guided approach provides a different measure of the Hubble tension.
Authors: Berenice Montalvo-Lezama, Gibran Fuentes-Pineda
Abstract: The limited availability of annotated data presents a major challenge for applying deep learning methods to medical image analysis. Few-shot learning methods aim to recognize new classes from only a small number of labeled examples. These methods are typically studied under the standard few-shot learning setting, where all classes in a task are new. However, medical applications such as pathology classification from chest X-rays often require learning new classes while simultaneously leveraging knowledge of previously known ones, a scenario more closely aligned with generalized few-shot classification. Despite its practical relevance, few-shot learning has been scarcely studied in this context. In this work, we present MetaChest, a large-scale dataset of 479,215 chest X-rays collected from four public databases. MetaChest includes a meta-set partition specifically designed for standard few-shot classification, as well as an algorithm for generating multi-label episodes. We conduct extensive experiments evaluating both a standard transfer learning approach and an extension of ProtoNet across a wide range of few-shot multi-label classification tasks. Our results demonstrate that increasing the number of classes per episode and the number of training examples per class improves classification performance. Notably, the transfer learning approach consistently outperforms the ProtoNet extension, despite not being tailored for few-shot learning. We also show that higher-resolution images improve accuracy at the cost of additional computation, while efficient model architectures achieve comparable performance to larger models with significantly reduced resource requirements.
Authors: Jeongjae Lee, Jong Chul Ye
Abstract: While reinforcement learning has advanced the alignment of text-to-image (T2I) models, state-of-the-art policy gradient methods are still hampered by training instability and high variance, hindering convergence speed and compromising image quality. Our analysis identifies a key cause of this instability: disproportionate credit assignment, in which the mathematical structure of the generative sampler produces volatile and non-proportional feedback across timesteps. To address this, we introduce Proportionate Credit Policy Optimization (PCPO), a framework that enforces proportional credit assignment through a stable objective reformulation and a principled reweighting of timesteps. This correction stabilizes the training process, leading to significantly accelerated convergence and superior image quality. The improvement in quality is a direct result of mitigating model collapse, a common failure mode in recursive training. PCPO substantially outperforms existing policy gradient baselines on all fronts, including the state-of-the-art DanceGRPO. Code is available at https://github.com/jaylee2000/pcpo/.
Authors: Manasa Kaniselvan, Benjamin Kurt Miller, Meng Gao, Juno Nam, Daniel S. Levine
Abstract: Machine-Learned Interatomic Potentials (MLIPs) require vast amounts of atomic structure data to learn forces and energies, and their performance continues to improve with training set size. Meanwhile, the even greater quantities of accompanying data in the Hamiltonian matrix H behind these datasets has so far gone unused for this purpose. Here, we provide a recipe for integrating the orbital interaction data within H towards training pipelines for atomic-level properties. We first introduce HELM ("Hamiltonian-trained Electronic-structure Learning for Molecules"), a state-of-the-art Hamiltonian prediction model which bridges the gap between Hamiltonian prediction and universal MLIPs by scaling to H of structures with 100+ atoms, high elemental diversity, and large basis sets including diffuse functions. To accompany HELM, we release a curated Hamiltonian matrix dataset, 'OMol_CSH_58k', with unprecedented elemental diversity (58 elements), molecular size (up to 150 atoms), and basis set (def2-TZVPD). Finally, we introduce 'Hamiltonian pretraining' as a method to extract meaningful descriptors of atomic environments even from a limited number atomic structures, and repurpose this shared embedding space to improve performance on energy-prediction in low-data regimes. Our results highlight the use of electronic interactions as a rich and transferable data source for representing chemical space.
Authors: Hongyi Zhou, Jin Zhu, Pingfan Su, Kai Ye, Ying Yang, Shakeel A O B Gavioli-Akilagun, Chengchun Shi
Abstract: We study the problem of determining whether a piece of text has been authored by a human or by a large language model (LLM). Existing state of the art logits-based detectors make use of statistics derived from the log-probability of the observed text evaluated using the distribution function of a given source LLM. However, relying solely on log probabilities can be sub-optimal. In response, we introduce AdaDetectGPT -- a novel classifier that adaptively learns a witness function from training data to enhance the performance of logits-based detectors. We provide statistical guarantees on its true positive rate, false positive rate, true negative rate and false negative rate. Extensive numerical studies show AdaDetectGPT nearly uniformly improves the state-of-the-art method in various combination of datasets and LLMs, and the improvement can reach up to 37\%. A python implementation of our method is available at https://github.com/Mamba413/AdaDetectGPT.
Authors: Matteo Maggiolo, Giuseppe Nuti, Miroslav \v{S}trupl, Oleg Szehr
Abstract: This paper examines replication portfolio construction in incomplete markets - a key problem in financial engineering with applications in pricing, hedging, balance sheet management, and energy storage planning. We model this as a two-player game between an investor and the market, where the investor makes strategic bets on future states while the market reveals outcomes. Inspired by the success of Monte Carlo Tree Search in stochastic games, we introduce an AlphaZero-based system and compare its performance to deep hedging - a widely used industry method based on gradient descent. Through theoretical analysis and experiments, we show that deep hedging struggles in environments where the optimal action-value function is not subject to convexity constraints - such as those involving non-convex transaction costs, capital constraints, or regulatory limitations - converging to local optima. We construct specific market environments to highlight these limitations and demonstrate that AlphaZero consistently finds near-optimal replication strategies. On the theoretical side, we establish a connection between deep hedging and convex optimization, suggesting that its effectiveness is contingent on convexity assumptions. Our experiments further suggest that AlphaZero is more sample-efficient - an important advantage in data-scarce, overfitting-prone derivative markets.
Authors: Guy Dar
Abstract: We build upon vec2vec, a procedure designed to align text embedding spaces without parallel data. vec2vec finds a near-perfect alignment, but it is expensive and unstable. We present mini-vec2vec, a simple and efficient alternative that requires substantially lower computational cost and is highly robust. Moreover, the learned mapping is a linear transformation. Our method consists of three main stages: a tentative matching of pseudo-parallel embedding vectors, transformation fitting, and iterative refinement. Our linear alternative exceeds the original instantiation of vec2vec by orders of magnitude in efficiency, while matching or exceeding their results. The method's stability and interpretable algorithmic steps facilitate scaling and unlock new opportunities for adoption in new domains and fields.
Authors: Alexej Brauer, Paul Menzel, Mario V. W\"uthrich
Abstract: Maintaining the predictive performance of pricing models is challenging when insurance portfolios and data-generating mechanisms evolve over time. Focusing on non-life insurance, we adopt the concept-drift terminology from machine learning and distinguish virtual drift from real concept drift in an actuarial setting. Methodologically, we (i) formalize deviance loss and Murphy's score decomposition to assess global and local auto-calibration; (ii) study the Gini score as a rank-based performance measure, derive its asymptotic distribution, and develop a consistent bootstrap estimator of its asymptotic variance; and (iii) combine these results into a statistically grounded, model-agnostic monitoring framework that integrates a Gini-based ranking drift test with global and local auto-calibration tests. An application to a modified motor insurance portfolio with controlled concept-drift scenarios illustrates how the framework guides decisions on refitting or recalibrating pricing models.
Authors: Valentin Biller, Lucas Zimmer, Ayhan Can Erdur, Sandeep Nagar, Daniel R\"uckert, Niklas Bubeck, Jonas Weidner
Abstract: Magnetic resonance imaging (MRI) inpainting supports numerous clinical and research applications. We introduce the first generative model that conditions on voxel-level, continuous tumor concentrations to synthesize high-fidelity brain tumor MRIs. For the BraTS 2025 Inpainting Challenge, we adapt this architecture to the complementary task of healthy tissue restoration by setting the tumor concentrations to zero. Our latent diffusion model conditioned on both tissue segmentations and the tumor concentrations generates 3D spatially coherent and anatomically consistent images for both tumor synthesis and healthy tissue inpainting. For healthy inpainting, we achieve a PSNR of 18.5, and for tumor inpainting, we achieve 17.4. Our code is available at: https://github.com/valentin-biller/ldm.git
Authors: Tomoya Wakayama, Taiji Suzuki
Abstract: This paper develops a finite-sample statistical theory for in-context learning (ICL), analyzed within a meta-learning framework that accommodates mixtures of diverse task types. We introduce a principled risk decomposition that separates the total ICL risk into two orthogonal components: Bayes Gap and Posterior Variance. The Bayes Gap quantifies how well the trained model approximates the Bayes-optimal in-context predictor. For a uniform-attention Transformer, we derive a non-asymptotic upper bound on this gap, which explicitly clarifies the dependence on the number of pretraining prompts and their context length. The Posterior Variance is a model-independent risk representing the intrinsic task uncertainty. Our key finding is that this term is determined solely by the difficulty of the true underlying task, while the uncertainty arising from the task mixture vanishes exponentially fast with only a few in-context examples. Together, these results provide a unified view of ICL: the Transformer selects the optimal meta-algorithm during pretraining and rapidly converges to the optimal algorithm for the true task at test time.
Authors: Jiale Fan, Andrei Cramariuc, Tifanny Portela, Marco Hutter
Abstract: The pretraining-finetuning paradigm has facilitated numerous transformative advancements in artificial intelligence research in recent years. However, in the domain of reinforcement learning (RL) for robot locomotion, individual skills are often learned from scratch despite the high likelihood that some generalizable knowledge is shared across all task-specific policies belonging to the same robot embodiment. This work aims to define a paradigm for pretraining neural network models that encapsulate such knowledge and can subsequently serve as a basis for warm-starting the RL process in classic actor-critic algorithms, such as Proximal Policy Optimization (PPO). We begin with a task-agnostic exploration-based data collection algorithm to gather diverse, dynamic transition data, which is then used to train a Proprioceptive Inverse Dynamics Model (PIDM) through supervised learning. The pretrained weights are then loaded into both the actor and critic networks to warm-start the policy optimization of actual tasks. We systematically validated our proposed method with 9 distinct robot locomotion RL environments comprising 3 different robot embodiments, showing significant benefits of this initialization strategy. Our proposed approach on average improves sample efficiency by 36.9% and task performance by 7.3% compared to random initialization. We further present key ablation studies and empirical analyses that shed light on the mechanisms behind the effectiveness of this method.
Authors: Jialin Song, Yingheng Tang, Pu Ren, Shintaro Takayoshi, Saurabh Sawant, Yujie Zhu, Jia-Mian Hu, Andy Nonaka, Michael W. Mahoney, Benjamin Erichson, Zhi Yao
Abstract: Simulating hybrid magnonic quantum systems remains a challenge due to the large disparity between the timescales of the two systems. We present a massively parallel GPU-based simulation framework that enables fully coupled, large-scale modeling of on-chip magnon-photon circuits. Our approach resolves the dynamic interaction between ferromagnetic and electromagnetic fields with high spatiotemporal fidelity. To accelerate design workflows, we develop a physics-informed machine learning surrogate trained on the simulation data, reducing computational cost while maintaining accuracy. This combined approach reveals real-time energy exchange dynamics and reproduces key phenomena such as anti-crossing behavior and the suppression of ferromagnetic resonance under strong electromagnetic fields. By addressing the multiscale and multiphysics challenges in magnon-photon modeling, our framework enables scalable simulation and rapid prototyping of next-generation quantum and spintronic devices.
Authors: Jan Niklas Groeneveld, Xi Qin, Alexander Schaefer, Yaad Oren
Abstract: Generating high-quality code remains a challenge for Large Language Models (LLMs). For the evolution of reasoning models on this task, reward models are a necessary intermediate step. These models judge outcomes or intermediate steps. Decoder-only transformer models can be turned into reward models by introducing a regression layer and supervised fine-tuning. While it is known that reflection capabilities generally increase with the size of a model, we want to investigate whether state-of-the-art small language models like the Phi-4 family can be turned into usable reward models blending the consideration of process rewards and outcome rewards. Targeting this goal, we construct a dataset of code samples with correctness labels derived from the APPS coding challenge benchmark. We then train a value-head model to estimate the success probability of intermediate outputs. Our evaluation shows that small LLMs are capable of serving as effective reward models or code evaluation critics, successfully identifying correct solutions among multiple candidates. Using this critic, we achieve over a 20% improvement in the search capability of the most accurate code out of multiple generations.
Authors: Joonghyuk Shin, Zhengqi Li, Richard Zhang, Jun-Yan Zhu, Jaesik Park, Eli Shechtman, Xun Huang
Abstract: Current motion-conditioned video generation methods suffer from prohibitive latency (minutes per video) and non-causal processing that prevents real-time interaction. We present MotionStream, enabling sub-second latency with up to 29 FPS streaming generation on a single GPU. Our approach begins by augmenting a text-to-video model with motion control, which generates high-quality videos that adhere to the global text prompt and local motion guidance, but does not perform inference on the fly. As such, we distill this bidirectional teacher into a causal student through Self Forcing with Distribution Matching Distillation, enabling real-time streaming inference. Several key challenges arise when generating videos of long, potentially infinite time-horizons -- (1) bridging the domain gap from training on finite length and extrapolating to infinite horizons, (2) sustaining high quality by preventing error accumulation, and (3) maintaining fast inference, without incurring growth in computational cost due to increasing context windows. A key to our approach is introducing carefully designed sliding-window causal attention, combined with attention sinks. By incorporating self-rollout with attention sinks and KV cache rolling during training, we properly simulate inference-time extrapolations with a fixed context window, enabling constant-speed generation of arbitrarily long videos. Our models achieve state-of-the-art results in motion following and video quality while being two orders of magnitude faster, uniquely enabling infinite-length streaming. With MotionStream, users can paint trajectories, control cameras, or transfer motion, and see results unfold in real-time, delivering a truly interactive experience.
Authors: Toby Barter, Zheng Gao, Eva Christodoulaki, Jing Chen, John Cartlidge
Abstract: Bond markets respond differently to macroeconomic news compared to equity markets, yet most sentiment models are trained primarily on general financial or equity news data. However, bond prices often move in the opposite direction to economic optimism, making general or equity-based sentiment tools potentially misleading. We introduce BondBERT, a transformer-based language model fine-tuned on bond-specific news. BondBERT can act as the perception and reasoning component of a financial decision-support agent, providing sentiment signals that integrate with forecasting models. We propose a generalisable framework for adapting transformers to low-volatility, domain-inverse sentiment tasks by compiling and cleaning 30,000 UK bond market articles (2018-2025). BondBERT's sentiment predictions are compared against FinBERT, FinGPT, and Instruct-FinGPT using event-based correlation, up/down accuracy analyses, and LSTM forecasting across ten UK sovereign bonds. We find that BondBERT consistently produces positive correlations with bond returns, and achieves higher alignment and forecasting accuracy than the three baseline models. These results demonstrate that domain-specific sentiment adaptation better captures fixed income dynamics, bridging a gap between NLP advances and bond market analytics.
Authors: Wenzhe Fan, Ning Yan, Masood Mortazavi
Abstract: Planning has been a cornerstone of artificial intelligence for solving complex problems, and recent progress in LLM-based multi-agent frameworks have begun to extend this capability. However, the role of human-like memory within these frameworks remains largely unexplored. Understanding how agents coordinate through memory is critical for natural language planning, where iterative reasoning, constraint tracking, and error correction drive the success. Inspired by working memory model in cognitive psychology, we present EvoMem, a multi-agent framework built on a dual-evolving memory mechanism. The framework consists of three agents (Constraint Extractor, Verifier, and Actor) and two memory modules: Constraint Memory (CMem), which evolves across queries by storing task-specific rules and constraints while remains fixed within a query, and Query-feedback Memory (QMem), which evolves within a query by accumulating feedback across iterations for solution refinement. Both memory modules are reset at the end of each query session. Evaluations on trip planning, meeting planning, and calendar scheduling show consistent performance improvements, highlighting the effectiveness of EvoMem. This success underscores the importance of memory in enhancing multi-agent planning.
Authors: Michael Ludkovski, Changgen Xie, Zimu Zhu
Abstract: We consider numerical resolution of principal-agent (PA) problems in continuous time. We formulate a generic PA model with continuous and lump payments and a multi-dimensional strategy of the agent. To tackle the resulting Hamilton-Jacobi-Bellman equation with an implicit Hamiltonian we develop a novel deep learning method: the Deep Principal-Agent Actor Critic (DeepPAAC) Actor-Critic algorithm. DeepPAAC is able to handle multi-dimensional states and controls, as well as constraints. We investigate the role of the neural network architecture, training designs, loss functions, etc. on the convergence of the solver, presenting five different case studies.
Authors: Felix Reichel
Abstract: Reichel (2025) defined the bariance as a pairwise-difference measure that can be rewritten in linear time using only scalar sums. We extend this idea to the covariance matrix by showing that the standard matrix expression involving the uncentered Gram matrix and a correction term is algebraically identical to the pairwise-difference definition while avoiding explicit centering. The computation then reduces to one outer product of dimension p-by-p and a single subtraction. Benchmarks in Python show clear runtime gains, especially when BLAS optimizations are absent. Optionally faster Gram-matrix routines such as RXTX (Rybin et al., 2025) further reduce overall cost.
Authors: Dabin Jeong, Amirhossein Vahidi, Ciro Ram\'irez-Su\'astegui, Marie Moullet, Kevin Ly, Mohammad Vali Sanian, Sebastian Birk, Yinshui Chang, Adam Boxall, Daniyal Jafree, Lloyd Steele, Vijaya Baskar MS, Muzlifah Haniffa, Mohammad Lotfollahi
Abstract: Recent advances in computational pathology have leveraged vision-language models to learn joint representations of Hematoxylin and Eosin (HE) images with spatial transcriptomic (ST) profiles. However, existing approaches typically align HE tiles with their corresponding ST profiles at a single scale, overlooking fine-grained cellular structures and their spatial organization. To address this, we propose Sigmma, a multi-modal contrastive alignment framework for learning hierarchical representations of HE images and spatial transcriptome profiles across multiple scales. Sigmma introduces multi-scale contrastive alignment, ensuring that representations learned at different scales remain coherent across modalities. Furthermore, by representing cell interactions as a graph and integrating inter- and intra-subgraph relationships, our approach effectively captures cell-cell interactions, ranging from fine to coarse, within the tissue microenvironment. We demonstrate that Sigmm learns representations that better capture cross-modal correspondences, leading to an improvement of avg. 9.78\% in the gene-expression prediction task and avg. 26.93\% in the cross-modal retrieval task across datasets. We further show that it learns meaningful multi-tissue organization in downstream analyses.
Authors: Jiaheng Zhang, Daqiang Zhang
Abstract: The integration of Large Language Models (LLMs) into explainable recommendation systems often leads to a performance-efficiency trade-off in end-to-end architectures, where joint optimization of ranking and explanation can result in suboptimal compromises. To resolve this, we propose Prism, a novel decoupled framework that rigorously separates the recommendation process into a dedicated ranking stage and an explanation generation stage. This decomposition ensures that each component is optimized for its specific objective, eliminating inherent conflicts in coupled models. Inspired by knowledge distillation, Prism leverages a powerful, instruction-following teacher LLM (FLAN-T5-XXL) as an Oracle to produce high-fidelity explanatory knowledge. A compact, fine-tuned student model (BART-Base), the Prism, then specializes in synthesizing this knowledge into personalized explanations. Our extensive experiments on benchmark datasets reveal a key finding: the distillation process not only transfers knowledge but also acts as a noise filter. Our 140M-parameter Prism model significantly outperforms its 11B-parameter teacher in human evaluations of faithfulness and personalization, demonstrating an emergent ability to correct hallucinations present in the teacher's outputs. While achieving a 24x speedup and a 10x reduction in memory consumption, our analysis validates that decoupling, coupled with targeted distillation, provides an efficient and effective pathway to high-quality, and perhaps more importantly, trustworthy explainable recommendation.
Authors: Nathalie Kirch, Samuel Dower, Adrians Skapars, Ekdeep Singh Lubana, Dmitrii Krasheninnikov
Abstract: Probing has emerged as a promising method for monitoring large language models (LLMs), enabling inference-time detection of concerning behaviours such as deception and sycophancy. However, natural examples of many behaviours are rare, forcing researchers to rely on synthetic or off-policy LLM responses for training probes. We systematically evaluate how the use of synthetic and off-policy data influences probe generalisation across eight distinct LLM behaviours. Testing linear and attention probes across multiple LLMs, we find that the response generation strategy can significantly affect probe performance, though the magnitude of this effect greatly varies by behaviour. We find that successful generalisation from off-policy responses to incentivised responses (e.g. those where the behaviour is advantageous) is predictive of successful generalisation to on-policy data. Leveraging this result, we predict that Deception and Sandbagging probes may fail to generalise from off-policy to on-policy data when used in real monitoring scenarios. We also find that shifts in the training data domain cause even larger performance degradation than off-to-on-policy shift, with different-domain test scores being consistently lower than the same-domain ones. In the absence of on-policy data, using same-domain off-policy data appears to yield more reliable probes than using on-policy data from a different domain. Still, we emphasise the need for methods that can better handle distribution shifts in LLM monitoring.
Authors: Jiaru Zou, Xiyuan Yang, Ruizhong Qiu, Gaotang Li, Katherine Tieu, Pan Lu, Ke Shen, Hanghang Tong, Yejin Choi, Jingrui He, James Zou, Mengdi Wang, Ling Yang
Abstract: Multi-agent systems (MAS) extend large language models (LLMs) from independent single-model reasoning to coordinative system-level intelligence. While existing LLM agents depend on text-based mediation for reasoning and communication, we take a step forward by enabling models to collaborate directly within the continuous latent space. We introduce LatentMAS, an end-to-end training-free framework that enables pure latent collaboration among LLM agents. In LatentMAS, each agent first performs auto-regressive latent thoughts generation through last-layer hidden embeddings. A shared latent working memory then preserves and transfers each agent's internal representations, ensuring lossless information exchange. We provide theoretical analyses establishing that LatentMAS attains higher expressiveness and lossless information preservation with substantially lower complexity than vanilla text-based MAS. In addition, empirical evaluations across 9 comprehensive benchmarks spanning math and science reasoning, commonsense understanding, and code generation show that LatentMAS consistently outperforms strong single-model and text-based MAS baselines, achieving up to 14.6% higher accuracy, reducing output token usage by 70.8%-83.7%, and providing 4x-4.3x faster end-to-end inference. These results demonstrate that our new latent collaboration framework enhances system-level reasoning quality while offering substantial efficiency gains without any additional training. Code and data are fully open-sourced at https://github.com/Gen-Verse/LatentMAS.
Authors: Samuele Dell'Erba, Andrew D. Bagdanov
Abstract: Diffusion models have established the state-of-the-art in text-to-image generation, but their performance often relies on a diffusion prior network to translate text embeddings into the visual manifold for easier decoding. These priors are computationally expensive and require extensive training on massive datasets. In this work, we challenge the necessity of a trained prior at all by employing Optimization-based Visual Inversion (OVI), a training-free and data-free alternative, to replace the need for a prior. OVI initializes a latent visual representation from random pseudo-tokens and iteratively optimizes it to maximize the cosine similarity with input textual prompt embedding. We further propose two novel constraints, a Mahalanobis-based and a Nearest-Neighbor loss, to regularize the OVI optimization process toward the distribution of realistic images. Our experiments, conducted on Kandinsky 2.2, show that OVI can serve as an alternative to traditional priors. More importantly, our analysis reveals a critical flaw in current evaluation benchmarks like T2I-CompBench++, where simply using the text embedding as a prior achieves surprisingly high scores, despite lower perceptual quality. Our constrained OVI methods improve visual fidelity over this baseline, with the Nearest-Neighbor approach proving particularly effective, achieving quantitative scores comparable to or higher than the state-of-the-art data-efficient prior, indicating that the idea merits further investigation. The code will be publicly available upon acceptance.
Authors: Helen Guo, Elizabeth L. Ogburn, Ilya Shpitser
Abstract: Identifying causal effects in the presence of unmeasured variables is a fundamental challenge in causal inference, for which proxy variable methods have emerged as a powerful solution. We contrast two major approaches in this framework: (1) bridge equation methods, which leverage solutions to integral equations to recover causal targets, and (2) array decomposition methods, which recover latent factors composing counterfactual quantities by exploiting unique determination of eigenspaces. We compare the model restrictions underlying these two approaches and provide insight into implications of the underlying assumptions, clarifying the scope of applicability for each method.
Authors: Haotian Liang, Xinyi Chen, Bin Wang, Mingkang Chen, Yitian Liu, Yuhao Zhang, Zanxin Chen, Tianshuo Yang, Yilun Chen, Jiangmiao Pang, Dong Liu, Xiaokang Yang, Yao Mu, Wenqi Shao, Ping Luo
Abstract: A generalist robotic policy needs both semantic understanding for task planning and the ability to interact with the environment through predictive capabilities. To tackle this, we present MM-ACT, a unified Vision-Language-Action (VLA) model that integrates text, image, and action in shared token space and performs generation across all three modalities. MM-ACT adopts a re-mask parallel decoding strategy for text and image generation, and employs a one-step parallel decoding strategy for action generation to improve efficiency. We introduce Context-Shared Multimodal Learning, a unified training paradigm that supervises generation in all three modalities from a shared context, enhancing action generation through cross-modal learning. Experiments were conducted on the LIBERO simulation and Franka real-robot setups as well as RoboTwin2.0 to assess in-domain and out-of-domain performances respectively. Our approach achieves a success rate of 96.3% on LIBERO, 72.0% across three tasks of real Franka, and 52.38% across eight bimanual tasks of RoboTwin2.0 with an additional gain of 9.25% from cross-modal learning. We release our codes, models and data at https://github.com/HHYHRHY/MM-ACT.
Authors: Jindi Lv, Yuhao Zhou, Zheng Zhu, Xiaofeng Wang, Guan Huang, Jiancheng Lv
Abstract: Chain-of-Thought (CoT) reasoning has significantly advanced the problem-solving capabilities of Large Language Models (LLMs), yet conventional CoT often exhibits internal determinism during decoding, limiting exploration of plausible alternatives. Recent methods attempt to address this by generating soft abstract tokens to enable reasoning in a continuous semantic space. However, we find that such approaches remain constrained by the greedy nature of autoregressive decoding, which fundamentally isolates the model from alternative reasoning possibilities. In this work, we propose Multi-Path Perception Policy Optimization (M3PO), a novel reinforcement learning framework that explicitly injects collective insights into the reasoning process. M3PO leverages parallel policy rollouts as naturally diverse reasoning sources and integrates cross-path interactions into policy updates through a lightweight collaborative mechanism. This design allows each trajectory to refine its reasoning with peer feedback, thereby cultivating more reliable multi-step reasoning patterns. Empirical results show that M3PO achieves state-of-the-art performance on both knowledge- and reasoning-intensive benchmarks. Models trained with M3PO maintain interpretability and inference efficiency, underscoring the promise of multi-path collaborative learning for robust reasoning.
Authors: Chaoyi Pan, Giri Anantharaman, Nai-Chieh Huang, Claire Jin, Daniel Pfrommer, Chenyang Yuan, Frank Permenter, Guannan Qu, Nicholas Boffi, Guanya Shi, Max Simchowitz
Abstract: Generative models, like flows and diffusions, have recently emerged as popular and efficacious policy parameterizations in robotics. There has been much speculation as to the factors underlying their successes, ranging from capturing multi-modal action distribution to expressing more complex behaviors. In this work, we perform a comprehensive evaluation of popular generative control policies (GCPs) on common behavior cloning (BC) benchmarks. We find that GCPs do not owe their success to their ability to capture multi-modality or to express more complex observation-to-action mappings. Instead, we find that their advantage stems from iterative computation, as long as intermediate steps are supervised during training and this supervision is paired with a suitable level of stochasticity. As a validation of our findings, we show that a minimum iterative policy (MIP), a lightweight two-step regression-based policy, essentially matches the performance of flow GCPs, and often outperforms distilled shortcut models. Our results suggest that the distribution-fitting component of GCPs is less salient than commonly believed, and point toward new design spaces focusing solely on control performance. Project page: https://simchowitzlabpublic.github.io/much-ado-about-noising-project/
URLs: https://simchowitzlabpublic.github.io/much-ado-about-noising-project/
Authors: Zhewen Hou, Jiajin Sun, Subashree Venkatasubramanian, Peter Jin, Shuolin Li, Tian Zheng
Abstract: Machine learning (ML) has shown significant promise in studying complex geophysical dynamical systems, including turbulence and climate processes. Such systems often display sensitive dependence on initial conditions, reflected in positive Lyapunov exponents, where even small perturbations in short-term forecasts can lead to large deviations in long-term outcomes. Thus, meaningful inference requires not only accurate short-term predictions, but also consistency with the system's long-term attractor that is captured by the marginal distribution of state variables. Existing approaches attempt to address this challenge by incorporating spatial and temporal dependence, but these strategies become impractical when data are extremely sparse. In this work, we show that prior knowledge of marginal distributions offers valuable complementary information to short-term observations, motivating a distribution-informed learning framework. We introduce a calibration algorithm based on normalization and the Kernelized Stein Discrepancy (KSD) to enhance ML predictions. The method here employs KSD within a reproducing kernel Hilbert space to calibrate model outputs, improving their fidelity to known physical distributions. This not only sharpens pointwise predictions but also enforces consistency with non-local statistical structures rooted in physical principles. Through synthetic experiments-spanning offline climatological CO2 fluxes and online quasi-geostrophic flow simulations-we demonstrate the robustness and broad utility of the proposed framework.
Authors: Yu Zeng, Charles Ochoa, Mingyuan Zhou, Vishal M. Patel, Vitor Guizilini, Rowan McAllister
Abstract: Standard diffusion corrupts data using Gaussian noise whose Fourier coefficients have random magnitudes and random phases. While effective for unconditional or text-to-image generation, corrupting phase components destroys spatial structure, making it ill-suited for tasks requiring geometric consistency, such as re-rendering, simulation enhancement, and image-to-image translation. We introduce Phase-Preserving Diffusion {\phi}-PD, a model-agnostic reformulation of the diffusion process that preserves input phase while randomizing magnitude, enabling structure-aligned generation without architectural changes or additional parameters. We further propose Frequency-Selective Structured (FSS) noise, which provides continuous control over structural rigidity via a single frequency-cutoff parameter. {\phi}-PD adds no inference-time cost and is compatible with any diffusion model for images or videos. Across photorealistic and stylized re-rendering, as well as sim-to-real enhancement for driving planners, {\phi}-PD produces controllable, spatially aligned results. When applied to the CARLA simulator, {\phi}-PD improves CARLA-to-Waymo planner performance by 50\%. The method is complementary to existing conditioning approaches and broadly applicable to image-to-image and video-to-video generation. Videos, additional examples, and code are available on our \href{https://yuzeng-at-tri.github.io/ppd-page/}{project page}.
Authors: Igor Halperin
Abstract: Evaluating faithfulness of Large Language Models (LLMs) to a given task is a complex challenge. We propose two new unsupervised metrics for faithfulness evaluation using insights from information theory and thermodynamics. Our approach treats an LLM as a bipartite information engine where hidden layers act as a Maxwell demon controlling transformations of context $C $ into answer $A$ via prompt $Q$. We model Question-Context-Answer (QCA) triplets as probability distributions over shared topics. Topic transformations from $C$ to $Q$ and $A$ are modeled as transition matrices ${\bf Q}$ and ${\bf A}$ encoding the query goal and actual result, respectively. Our semantic faithfulness (SF) metric quantifies faithfulness for any given QCA triplet by the Kullback-Leibler (KL) divergence between these matrices. Both matrices are inferred simultaneously via convex optimization of this KL divergence, and the final SF metric is obtained by mapping the minimal divergence onto the unit interval [0,1], where higher scores indicate greater faithfulness. Furthermore, we propose a thermodynamics-based semantic entropy production (SEP) metric in answer generation, and show that high faithfulness generally implies low entropy production. The SF and SEP metrics can be used jointly or separately for LLM evaluation and hallucination control. We demonstrate our framework on LLM summarization of corporate SEC 10-K filings.