Authors: Kwangjun Ahn, Noah Amsel, John Langford
Abstract: The Muon optimizer enjoys strong empirical performance and theoretical grounding. However, the super-linear cost of its orthonormalization step introduces increasing overhead with scale. To alleviate this cost, several works have attempted to reduce the size of the matrix entering the orthonormalization step. We introduce Dion2, a much simpler method for shrinking the matrix involved in Muon's computation compared to prior approaches. At a high level, Dion2 selects a fraction of rows or columns at each iteration and orthonormalizes only those. This sampling procedure makes the update sparse, reducing both computation and communication costs which in turn improves the scalability of Muon.
Authors: Pranesh Sathish Kumar
Abstract: Affordable upper-limb prostheses often lack intuitive control systems, limiting functionality and accessibility for amputees in low-resource settings. This project presents a low-cost, dual-mode neuro-muscular control system integrating electroencephalography (EEG) and electromyography (EMG) to enable real-time, multi-degree-of-freedom control of a prosthetic arm. EEG signals are acquired using the NeuroSky MindWave Mobile 2 and transmitted via ThinkGear Bluetooth packets to an ESP32 microcontroller running a lightweight classification model. The model was trained on 1500 seconds of recorded EEG data using a 6-frame sliding window with low-pass filtering, excluding poor-signal samples and using a 70/20/10 training--validation--test split. The classifier detects strong blink events, which toggle the hand between open and closed states. EMG signals are acquired using a MyoWare 2.0 sensor and SparkFun wireless shield and transmitted to a second ESP32, which performs threshold-based detection. Three activation bands (rest: 0--T1; extension: T1--T2; contraction: greater than T2) enable intuitive elbow control, with movement triggered only after eight consecutive frames in a movement class to improve stability. The EEG-controlled ESP32 actuates four finger servos, while the EMG-controlled ESP32 drives two elbow servos. A functional prototype was constructed using low-cost materials (total cost approximately 240 dollars), with most expense attributed to the commercial EEG headset. Future work includes transitioning to a 3D-printed chassis, integrating auto-regressive models to reduce EMG latency, and upgrading servo torque for improved load capacity and grip strength. This system demonstrates a feasible pathway to low-cost, biologically intuitive prosthetic control suitable for underserved and global health applications.
Authors: Bikash K. Behera, Giuseppe Sergioli, Robert Giuntini
Abstract: Quantum-inspired machine learning (QiML) leverages mathematical frameworks from quantum theory to enhance classical algorithms, with particular emphasis on inner product structures in high-dimensional feature spaces. Among the prominent approaches, the Kernel Trick, widely used in support vector machines, provides efficient similarity computation, while the Pretty Good Measurement (PGM), originating from quantum state discrimination, enables classification grounded in Hilbert space geometry. Building on recent developments in kernelized PGM (KPGM) and direct PGM-based classifiers, this work presents a unified theoretical and empirical comparison of these paradigms. We analyze their performance across synthetic oversampling scenarios using Quantum SMOTE (QSMOTE) variants. Experimental results show that both PGM and KPGM classifiers consistently outperform a classical random forest baseline, particularly when multiple quantum copies are employed. Notably, PGM with stereo encoding and n_copies=2 achieves the highest overall accuracy (0.8512) and F1-score (0.8234), while KPGM demonstrates competitive and more stable behavior across QSMOTE variants, with top scores of 0.8511 (stereo) and 0.8483 (amplitude). These findings highlight that quantum-inspired classifiers not only provide tangible gains in recall and balanced performance but also offer complementary strengths: PGM benefits from encoding-specific enhancements, whereas KPGM ensures robustness across sampling strategies. Our results advance the understanding of kernel-based and measurement-based QiML methods, offering practical guidance on their applicability under varying data characteristics and computational constraints.
Authors: Zhongpan Tang
Abstract: Current Large Language Models (LLMs) face three major challenges: context length limitations, high inference costs, and catastrophic forgetting during continual learning. While Mixture-of-Experts (MoE) architectures mitigate some of these conflicts, their routing mechanisms typically rely on explicitly trained auxiliary classifiers. This not only increases system complexity but also often lacks interpretability when handling mixed-domain inputs. Building upon the premise that ``Compression is Intelligence,'' this paper proposes a novel architectural philosophy: \textbf{``Compression is Routing.''} We trained an 87M-parameter end-to-end Transformer Autoencoder, achieving a \textbf{64x sequence length compression} (compressing 512 tokens into 8 latent vectors). Experimental results demonstrate that this compressor possesses extreme domain discriminative capability: it achieves a reconstruction accuracy of \textbf{99.47\%} on the in-domain (code) validation set; accuracy drops sharply to \textbf{47.76\%} on a semi-out-of-distribution domain (Wiki text); and further plummets to just \textbf{0.57\%} on a fully out-of-distribution domain (random sequences). This extreme and systematic performance discrepancy establishes the validity of reconstruction error as an \textbf{Intrinsic Distribution Fingerprint}. Based on this, we propose that expert modules can be automatically scheduled using reconstruction residuals directly, without the need for explicit gating networks. This mechanism offers excellent scalability. Furthermore, this architecture provides a new perspective on ``VRAM compression'' for handling ultra-long contexts. This report aims to verify the physical validity of this foundational architecture, offering a new research perspective for the next generation of scalable modular neural networks.
Authors: Marcelo Cerda Castillo
Abstract: Short-term prediction (nowcasting) of low-visibility and precipitation events is critical for aviation safety and operational efficiency. Current operational approaches rely on computationally intensive numerical weather prediction guidance and human-issued TAF products, which often exhibit conservative biases and limited temporal resolution. This study presents a lightweight gradient boosting framework (XGBoost) trained exclusively on surface observation data (METAR) and enhanced through physics-guided feature engineering based on thermodynamic principles. The framework is evaluated across 11 international airports representing distinct climatic regimes (including SCEL, KJFK, KORD, KDEN, SBGR, and VIDP) using historical data from 2000 to 2024. Results suggest that the model successfully captures underlying local physical processes without manual configuration. In a blind comparative evaluation against operational TAF forecasts, the automated model achieved substantially higher detection rates at tactical horizons (3 hours), with a 2.5 to 4.0 times improvement in recall while reducing false alarms. Furthermore, SHAP analysis reveals that the model performs an implicit reconstruction of local physical drivers (advection, radiation, and subsidence), providing actionable explainability for operational situational awareness. Keywords: aviation meteorology; physics-guided machine learning; explainable artificial intelligence; lightweight machine learning; nowcasting; METAR; TAF verification; edge computing
Authors: Junbo Li, Peng Zhou, Rui Meng, Meet P. Vadera, Lihong Li, Yang Li
Abstract: Reinforcement learning (RL) has re-emerged as a natural approach for training interactive LLM agents in real-world environments. However, directly applying the widely used Group Relative Policy Optimization (GRPO) algorithm to multi-turn tasks exposes notable limitations, particularly in scenarios requiring long-horizon reasoning. To address these challenges, we investigate more stable and effective advantage estimation strategies, especially for multi-turn settings. We first explore Proximal Policy Optimization (PPO) as an alternative and find it to be more robust than GRPO. To further enhance PPO in multi-turn scenarios, we introduce turn-PPO, a variant that operates on a turn-level MDP formulation, as opposed to the commonly used token-level MDP. Our results on the WebShop and Sokoban datasets demonstrate the effectiveness of turn-PPO, both with and without long reasoning components.
Authors: Chang-Hwan Lee, Chanseung Lee
Abstract: Non-stationary environments pose a fundamental challenge for deep reinforcement learning, as changes in dynamics or rewards invalidate learned value functions and cause catastrophic forgetting. We propose \emph{Gradient-Boosted Deep Q-Networks (GB-DQN)}, an adaptive ensemble method that addresses model drift through incremental residual learning. Instead of retraining a single Q-network, GB-DQN constructs an additive ensemble in which each new learner is trained to approximate the Bellman residual of the current ensemble after drift. We provide theoretical results showing that each boosting step reduces the empirical Bellman residual and that the ensemble converges to the post-drift optimal value function under standard assumptions. Experiments across a diverse set of control tasks with controlled dynamics changes demonstrate faster recovery, improved stability, and greater robustness compared to DQN and common non-stationary baselines.
Authors: Haoye Lu, Yaoliang Yu, Darren Ho
Abstract: In many real-world scenarios, obtaining fully observed samples is prohibitively expensive or even infeasible, while partial and noisy observations are comparatively easy to collect. In this work, we study distribution restoration with abundant noisy samples, assuming the corruption process is available as a black-box generator. We show that this task can be framed as a one-sided entropic optimal transport problem and solved via an EM-like algorithm. We further provide a test criterion to determine whether the true underlying distribution is recoverable under per-sample information loss, and show that in otherwise unrecoverable cases, a small number of clean samples can render the distribution largely recoverable. Building on these insights, we introduce SFBD-OMNI, a bridge model-based framework that maps corrupted sample distributions to the ground-truth distribution. Our method generalizes Stochastic Forward-Backward Deconvolution (SFBD; Lu et al., 2025) to handle arbitrary measurement models beyond Gaussian corruption. Experiments across benchmark datasets and diverse measurement settings demonstrate significant improvements in both qualitative and quantitative performance.
Authors: Bhrij Patel, Davide Belli, Amir Jalalirad, Maximilian Arnold, Aleksandr Ermovol, Bence Major
Abstract: Function calling agents powered by Large Language Models (LLMs) select external tools to automate complex tasks. On-device agents typically use a retrieval module to select relevant tools, improving performance and reducing context length. However, existing retrieval methods rely on static and limited inputs, failing to capture multi-step tool dependencies and evolving task context. This limitation often introduces irrelevant tools that mislead the agent, degrading efficiency and accuracy. We propose Dynamic Tool Dependency Retrieval (DTDR), a lightweight retrieval method that conditions on both the initial query and the evolving execution context. DTDR models tool dependencies from function calling demonstrations, enabling adaptive retrieval as plans unfold. We benchmark DTDR against state-of-the-art retrieval methods across multiple datasets and LLM backbones, evaluating retrieval precision, downstream task accuracy, and computational efficiency. Additionally, we explore strategies to integrate retrieved tools into prompts. Our results show that dynamic tool retrieval improves function calling success rates between $23\%$ and $104\%$ compared to state-of-the-art static retrievers.
Authors: Vladimir G. Pestov
Abstract: We prove the last remaining implication allowing to claim the equivalence of the following conditions for a complete separable metric space $X$: (1) The $k$-nearest neighbour classifier is (weakly) universally consistent in $X$, (2) The strong Lebesgue--Besicovitch differentiation property holds in $X$ for every locally finite Borel measure, (3) $X$ is sigma-finite dimensional in the sense of Nagata. The equivalence (2)$\iff$(3) was announced by Preiss (1983), while a detailed proof of the implication (3)$\Rightarrow$(2) has appeared in Assouad and Quentin de Gromard (2006). The implication (2)$\Rightarrow$(1) was established by C\'erou and Guyader (2006). We prove the implication (1)$\Rightarrow$(3). The result was conjectured in the first article in the series (Collins, Kumari, Pestov 2020), and here we also correct a wrong claim made in the second article (Kumari and Pestov 2024).
Authors: Zhenyu Liu, Yunzhen Liu, Zehao Fan, Garrett Gagnon, Yayue Hou, Nan Wu, Yangwook Kang, Liu Liu
Abstract: Mixture-of-Experts (MoE) models scale capacity via sparse activation but stress memory and bandwidth. Offloading alleviates GPU memory by fetching experts on demand, yet token-level routing causes irregular transfers that make inference I/O-bound. Static uniform quantization reduces traffic but degrades accuracy under aggressive compression by ignoring expert heterogeneity. We present Bandwidth-Efficient Adaptive Mixture-of-Experts via Low-Rank Compensation, which performs router-guided precision restoration using precomputed low-rank compensators. At inference time, our method transfers compact low-rank factors with Top-n (n
Authors: Saraswathy Amjith, Mihika Dusad, Neha Muramalla, Shweta Shah
Abstract: Chain-of-thought (CoT) prompting has become central to mathematical reasoning in large language models, yet models remain brittle to early errors: a single arithmetic slip or unjustified inference typically propagates uncorrected to an incorrect final answer. We investigate whether training on intentionally flawed reasoning traces can teach models to detect and recover from such errors without degrading standard problem-solving ability. Using competition-level problems from MATH-lighteval, we generate CoT prefixes containing exactly one controlled error, either a calculation error (sign flips, dropped terms) or a reasoning error (misapplied rules, unjustified logical steps), and fine-tune Qwen3-4B with GRPO using a binary final-answer reward. Our Mixed-CoT-RL model matches standard RL on clean problems (41% vs 41%) while substantially outperforming it on problems prefilled with flawed reasoning (24% vs 19%). Notably, clean-only RL fine-tuning degrades robustness below the untuned baseline 19% vs. 20%), indicating that conventional training increases susceptibility to misleading prefills. Among error types, training on reasoning errors yields greater robustness gains than calculation errors alone, with mixed training performing best. These findings demonstrate that exposure to flawed traces during training can improve error-recovery behavior without sacrificing accuracy, suggesting a path toward more robust mathematical reasoning in LLMs.
Authors: Lorenzo Loconte, Adri\'an Javaloy, Antonio Vergari
Abstract: Squared tensor networks (TNs) and their extension as computational graphs--squared circuits--have been used as expressive distribution estimators, yet supporting closed-form marginalization. However, the squaring operation introduces additional complexity when computing the partition function or marginalizing variables, which hinders their applicability in ML. To solve this issue, canonical forms of TNs are parameterized via unitary matrices to simplify the computation of marginals. However, these canonical forms do not apply to circuits, as they can represent factorizations that do not directly map to a known TN. Inspired by the ideas of orthogonality in canonical forms and determinism in circuits enabling tractable maximization, we show how to parameterize squared circuits to overcome their marginalization overhead. Our parameterizations unlock efficient marginalization even in factorizations different from TNs, but encoded as circuits, whose structure would otherwise make marginalization computationally hard. Finally, our experiments on distribution estimation show how our proposed conditions in squared circuits come with no expressiveness loss, while enabling more efficient learning.
Authors: Toshiaki Hori, Jonathan DeCastro, Deepak Gopinath, Avinash Balachandran, Guy Rosman
Abstract: We propose a new approach for solving planning problems with a hierarchical structure, fusing reinforcement learning and MPC planning. Our formulation tightly and elegantly couples the two planning paradigms. It leverages reinforcement learning actions to inform the MPPI sampler, and adaptively aggregates MPPI samples to inform the value estimation. The resulting adaptive process leverages further MPPI exploration where value estimates are uncertain, and improves training robustness and the overall resulting policies. This results in a robust planning approach that can handle complex planning problems and easily adapts to different applications, as demonstrated over several domains, including race driving, modified Acrobot, and Lunar Lander with added obstacles. Our results in these domains show better data efficiency and overall performance in terms of both rewards and task success, with up to a 72% increase in success rate compared to existing approaches, as well as accelerated convergence (x2.1) compared to non-adaptive sampling.
Authors: Justin Li, Efe Sencan, Jasper Zheng Duan, Vitus J. Leung, Stephan Tsaur, Ayse K. Coskun
Abstract: Machine learning models, particularly deep neural networks, have demonstrated strong performance in classifying complex time series data. However, their black-box nature limits trust and adoption, especially in high-stakes domains such as healthcare. To address this challenge, we introduce UniCoMTE, a model-agnostic framework for generating counterfactual explanations for multivariate time series classifiers. The framework identifies temporal features that most heavily influence a model's prediction by modifying the input sample and assessing its impact on the model's prediction. UniCoMTE is compatible with a wide range of model architectures and operates directly on raw time series inputs. In this study, we evaluate UniCoMTE's explanations on a time series ECG classifier. We quantify explanation quality by comparing our explanations' comprehensibility to comprehensibility of established techniques (LIME and SHAP) and assessing their generalizability to similar samples. Furthermore, clinical utility is assessed through a questionnaire completed by medical experts who review counterfactual explanations presented alongside original ECG samples. Results show that our approach produces concise, stable, and human-aligned explanations that outperform existing methods in both clarity and applicability. By linking model predictions to meaningful signal patterns, the framework advances the interpretability of deep learning models for real-world time series applications.
Authors: Zenan Yang, Yuanliang Li, Jingwei Zhang, Yongjie Liu, Kun Ding
Abstract: Accurate fault diagnosis and quantification are essential for the reliable operation and intelligent maintenance of photovoltaic (PV) arrays. However, existing fault quantification methods often suffer from limited efficiency and interpretability. To address these challenges, this paper proposes a novel fault quantification approach for PV strings based on a differentiable fast fault simulation model (DFFSM). The proposed DFFSM accurately models I-V characteristics under multiple faults and provides analytical gradients with respect to fault parameters. Leveraging this property, a gradient-based fault parameters identification (GFPI) method using the Adahessian optimizer is developed to efficiently quantify partial shading, short-circuit, and series-resistance degradation. Experimental results on both simulated and measured I-V curves demonstrate that the proposed GFPI achieves high quantification accuracy across different faults, with the I-V reconstruction error below 3%, confirming the feasibility and effectiveness of the application of differentiable physical simulators for PV system fault diagnosis.
Authors: Kunjal Panchal, Saayan Mitra, Somdeb Sarkhel, Haoliang Wang, Ishita Dasgupta, Gang Wu, Hui Guan
Abstract: Recent advances in video-language models have enabled powerful applications like video retrieval, captioning, and assembly. However, executing such multi-stage pipelines efficiently on mobile devices remains challenging due to redundant model loads and fragmented execution. We introduce Atom, an on-device system that restructures video-language pipelines for fast and efficient execution. Atom decomposes a billion-parameter model into reusable modules, such as the visual encoder and language decoder, and reuses them across subtasks like captioning, reasoning, and indexing. This reuse-centric design eliminates repeated model loading and enables parallel execution, reducing end-to-end latency without sacrificing performance. On commodity smartphones, Atom achieves 27--33% faster execution compared to non-reuse baselines, with only marginal performance drop ($\leq$ 2.3 Recall@1 in retrieval, $\leq$ 1.5 CIDEr in captioning). These results position Atom as a practical, scalable approach for efficient video-language understanding on edge devices.
Authors: Alireza Moayedikia, Alicia Troncoso
Abstract: Training large neural networks and merging task-specific models both exploit low-rank structure and require parameter importance estimation, yet these challenges have been pursued in isolation. Current workflows compute curvature information during training, discard it, then recompute similar information for merging -- wasting computation and discarding valuable trajectory data. We introduce a unified framework that maintains factorized momentum and curvature statistics during training, then reuses this information for geometry-aware model composition. The proposed method achieves memory efficiency comparable to state-of-the-art approaches while accumulating task saliency scores that enable curvature-aware merging without post-hoc Fisher computation. We establish convergence guarantees for non-convex objectives with approximation error bounded by gradient singular value decay. On natural language understanding benchmarks, curvature-aware parameter selection outperforms magnitude-only baselines across all sparsity levels, with multi-task merging improving over strong baselines. The proposed framework exhibits rank-invariant convergence and superior hyperparameter robustness compared to existing low-rank optimizers. By treating the optimization trajectory as a reusable asset rather than discarding it, our approach eliminates redundant computation while enabling more principled model composition.
Authors: Anjali Sarawgi, Esteban Garces Arias, Christof Zotter
Abstract: This paper presents the first end-to-end pipeline for Handwritten Text Recognition (HTR) for Old Nepali, a historically significant but low-resource language. We adopt a line-level transcription approach and systematically explore encoder-decoder architectures and data-centric techniques to improve recognition accuracy. Our best model achieves a Character Error Rate (CER) of 4.9\%. In addition, we implement and evaluate decoding strategies and analyze token-level confusions to better understand model behaviour and error patterns. While the dataset we used for evaluation is confidential, we release our training code, model configurations, and evaluation scripts to support further research in HTR for low-resource historical scripts.
Authors: Jasmine Vu, Shivanand Sheshappanavar
Abstract: Large vision-language models like CLIP are increasingly used in medical imaging tasks due to their ability to align images and text without the need for extensive labeled data. This makes them particularly useful for applications like image retrieval, report generation, and classification in clinical settings. A potential issue to this approach is that CLIP-based models often under perform when interpreting negated phrases, which is especially problematic in the context of medical diagnosing. In this study, we evaluate the Stanford AIMI CheXagent model on its ability to correctly retrieve chest X-ray images using prompts with and without negation. The goal of this project is to understand where this model fails and then use it as a base model to improve its retrieval accuracy by fine tuning methods outlined in previous work. Results from this study show improvement in handling of negation in the CLIP model with a slight decrease in accuracy of positive prompt evaluation. Alongside retrieval accuracy, we examined internal model behavior through token attribution, t-SNE projection, and attention-head ablation to better characterize how each fine tuning approach reshaped the text encoders representation of negated clinical language. Through this work, we hope to better understand the internal behavior of CLIP and improve its handling of negation using clinically relevant language for improving its reliability in medical AI devices.
Authors: Seong Ho Pahng, Guoye Guan, Benjamin Fefferman, Sahand Hormoz
Abstract: Biological systems can form complex three-dimensional structures through the collective behavior of identical agents -- cells that follow the same internal rules and communicate without central control. How such distributed control gives rise to precise global patterns remains a central question not only in developmental biology but also in distributed robotics, programmable matter, and multi-agent learning. Here, we introduce DiffeoMorph, an end-to-end differentiable framework for learning a morphogenesis protocol that guides a population of agents to morph into a target 3D shape. Each agent updates its position and internal state using an attention-based SE(3)-equivariant graph neural network, based on its own internal state and signals received from other agents. To train this system, we introduce a new shape-matching loss based on the 3D Zernike polynomials, which compares the predicted and target shapes as continuous spatial distributions, not as discrete point clouds, and is invariant to agent ordering, number of agents, and rigid-body transformations. To enforce full SO(3) invariance -- invariant to rotations yet sensitive to reflections, we include an alignment step that optimally rotates the predicted Zernike spectrum to match the target before computing the loss. This results in a bilevel problem, with the inner loop optimizing a unit quaternion for the best alignment and the outer loop updating the agent model. We compute gradients through the alignment step using implicit differentiation. We perform systematic benchmarking to establish the advantages of our shape-matching loss over other standard distance metrics for shape comparison tasks. We then demonstrate that DiffeoMorph can form a range of shapes -- from simple ellipsoids to complex morphologies -- using only minimal spatial cues.
Authors: Aaron Defazio, Konstantin Mishchenko, Parameswaran Raman, Hao-Jun Michael Shi, Lin Xiao
Abstract: We propose Generalized Primal Averaging (GPA), an extension of Nesterov's method in its primal averaging formulation that addresses key limitations of recent averaging-based optimizers such as single-worker DiLoCo and Schedule-Free (SF) in the non-distributed setting. These two recent algorithmic approaches improve the performance of base optimizers, such as AdamW, through different iterate averaging strategies. Schedule-Free explicitly maintains a uniform average of past weights, while single-worker DiLoCo performs implicit averaging by periodically aggregating trajectories, called pseudo-gradients, to update the model parameters. However, single-worker DiLoCo's periodic averaging introduces a two-loop structure, increasing its memory requirements and number of hyperparameters. GPA overcomes these limitations by decoupling the interpolation constant in the primal averaging formulation of Nesterov. This decoupling enables GPA to smoothly average iterates at every step, generalizing and improving upon single-worker DiLoCo. Empirically, GPA consistently outperforms single-worker DiLoCo while removing the two-loop structure, simplifying hyperparameter tuning, and reducing its memory overhead to a single additional buffer. On the Llama-160M model, GPA provides a 24.22% speedup in terms of steps to reach the baseline (AdamW's) validation loss. Likewise, GPA achieves speedups of 12% and 27% on small and large batch setups, respectively, to attain AdamW's validation accuracy on the ImageNet ViT workload. Furthermore, we prove that for any base optimizer with regret bounded by $O(\sqrt{T})$, where $T$ is the number of iterations, GPA can match or exceed the convergence guarantee of the original optimizer, depending on the choice of interpolation constants.
Authors: Liad Lea Didi, Kobi Cohen
Abstract: We study distributed learning for spectrum access and sharing among multiple cognitive communication entities, such as cells, subnetworks, or cognitive radio users (collectively referred to as cells), in communication-constrained wireless networks modeled by interference graphs. Our goal is to achieve a globally stable and interference-aware channel allocation. Stability is defined through a generalized Gale-Shapley multi-to-one matching, a well-established solution concept in wireless resource allocation. We consider wireless networks where L cells share S orthogonal channels and cannot simultaneously use the same channel as their neighbors. Each channel evolves as an unknown restless Markov process with cell-dependent rewards, making this the first work to establish global Gale-Shapley stability for channel allocation in a stochastic, temporally varying restless environment. To address this challenge, we develop SMILE (Stable Multi-matching with Interference-aware LEarning), a communication-efficient distributed learning algorithm that integrates restless bandit learning with graph-constrained coordination. SMILE enables cells to distributedly balance exploration of unknown channels with exploitation of learned information. We prove that SMILE converges to the optimal stable allocation and achieves logarithmic regret relative to a genie with full knowledge of expected utilities. Simulations validate the theoretical guarantees and demonstrate SMILE's robustness, scalability, and efficiency across diverse spectrum-sharing scenarios.
Authors: Shao-Ting Chiu, Ioannis G. Kevrekidis, Ulisses Braga-Neto
Abstract: We introduce BumpNet, a sparse neural network framework for PDE numerical solution and operator learning. BumpNet is based on meshless basis function expansion, in a similar fashion to radial-basis function (RBF) networks. Unlike RBF networks, the basis functions in BumpNet are constructed from ordinary sigmoid activation functions. This enables the efficient use of modern training techniques optimized for such networks. All parameters of the basis functions, including shape, location, and amplitude, are fully trainable. Model parsimony and h-adaptivity are effectively achieved through dynamically pruning basis functions during training. BumpNet is a general framework that can be combined with existing neural architectures for learning PDE solutions: here, we propose Bump-PINNs (BumpNet with physics-informed neural networks) for solving general PDEs; Bump-EDNN (BumpNet with evolutionary deep neural networks) to solve time-evolution PDEs; and Bump-DeepONet (BumpNet with deep operator networks) for PDE operator learning. Bump-PINNs are trained using the same collocation-based approach used by PINNs, Bump-EDNN uses a BumpNet only in the spatial domain and uses EDNNs to advance the solution in time, while Bump-DeepONets employ a BumpNet regression network as the trunk network of a DeepONet. Extensive numerical experiments demonstrate the efficiency and accuracy of the proposed architecture.
Authors: Jiwoo Song, Daning Huang, John Harlim
Abstract: Many scientific and engineering systems exhibit complex nonlinear dynamics that are difficult to predict accurately over long time horizons. Although data-driven models have shown promise, their performance often deteriorates when the geometric structures governing long-term behavior are unknown or poorly represented. We demonstrate that a simple kernel ridge regression (KRR) framework, when combined with a dynamics-aware validation strategy, provides a strong baseline for long-term prediction of complex dynamical systems. By employing a data-driven kernel derived from diffusion maps, the proposed Diffusion Maps Kernel Ridge Regression (DM-KRR) method implicitly adapts to the intrinsic geometry of the system's invariant set, without requiring explicit manifold reconstruction or attractor modeling, procedures that often limit predictive performance. Across a broad range of systems, including smooth manifolds, chaotic attractors, and high-dimensional spatiotemporal flows, DM-KRR consistently outperforms state-of-the-art random feature, neural-network and operator-learning methods in both accuracy and data efficiency. These findings underscore that long-term predictive skill depends not only on model expressiveness, but critically on respecting the geometric constraints encoded in the data through dynamically consistent model selection. Together, simplicity, geometry awareness, and strong empirical performance point to a promising path for reliable and efficient learning of complex dynamical systems.
Authors: Iason Kyriakopoulos, Yannis Theodoridis
Abstract: With the growing popularity of electric vehicles as a means of addressing climate change, concerns have emerged regarding their impact on electric grid management. As a result, predicting EV charging demand has become a timely and important research problem. While substantial research has addressed energy load forecasting in transportation, relatively few studies systematically compare multiple forecasting methods across different temporal horizons and spatial aggregation levels in diverse urban settings. This work investigates the effectiveness of five time series forecasting models, ranging from traditional statistical approaches to machine learning and deep learning methods. Forecasting performance is evaluated for short-, mid-, and long-term horizons (on the order of minutes, hours, and days, respectively), and across spatial scales ranging from individual charging stations to regional and city-level aggregations. The analysis is conducted on four publicly available real-world datasets, with results reported independently for each dataset. To the best of our knowledge, this is the first work to systematically evaluate EV charging demand forecasting across such a wide range of temporal horizons and spatial aggregation levels using multiple real-world datasets.
Authors: Suraj Kumar, Arvind Kumar, Soumi Chattopadhyay
Abstract: Dependable service-oriented computing relies on multiple Quality of Service (QoS) parameters that are essential to assess service optimality. However, real-world QoS data are extremely sparse, noisy, and shaped by hierarchical dependencies arising from QoS interactions, and geographical and network-level factors, making accurate QoS prediction challenging. Existing methods often predict each QoS parameter separately, requiring multiple similar models, which increases computational cost and leads to poor generalization. Although recent joint QoS prediction studies have explored shared architectures, they suffer from negative transfer due to loss-scaling caused by inconsistent numerical ranges across QoS parameters and further struggle with inadequate representation learning, resulting in degraded accuracy. This paper presents an unified strategy for joint QoS prediction, called SHARP-QoS, that addresses these issues using three components. First, we introduce a dual mechanism to extract the hierarchical features from both QoS and contextual structures via hyperbolic convolution formulated in the Poincar\'e ball. Second, we propose an adaptive feature-sharing mechanism that allows feature exchange across informative QoS and contextual signals. A gated feature fusion module is employed to support dynamic feature selection among structural and shared representations. Third, we design an EMA-based loss balancing strategy that allows stable joint optimization, thereby mitigating the negative transfer. Evaluations on three datasets with two, three, and four QoS parameters demonstrate that SHARP-QoS outperforms both single- and multi-task baselines. Extensive study shows that our model effectively addresses major challenges, including sparsity, robustness to outliers, and cold-start, while maintaining moderate computational overhead, underscoring its capability for reliable joint QoS prediction.
Authors: Zhenyu Tao, Wei Xu, Xiaohu You
Abstract: The bisimulation metric (BSM) is a powerful tool for analyzing state similarities within a Markov decision process (MDP), revealing that states closer in BSM have more similar optimal value functions. While BSM has been successfully utilized in reinforcement learning (RL) for tasks like state representation learning and policy exploration, its application to state similarity between multiple MDPs remains challenging. Prior work has attempted to extend BSM to pairs of MDPs, but a lack of well-established mathematical properties has limited further theoretical analysis between MDPs. In this work, we formally establish a generalized bisimulation metric (GBSM) for measuring state similarity between arbitrary pairs of MDPs, which is rigorously proven with three fundamental metric properties, i.e., GBSM symmetry, inter-MDP triangle inequality, and a distance bound on identical spaces. Leveraging these properties, we theoretically analyze policy transfer, state aggregation, and sampling-based estimation across MDPs, obtaining explicit bounds that are strictly tighter than existing ones derived from the standard BSM. Additionally, GBSM provides a closed-form sample complexity for estimation, improving upon existing asymptotic results based on BSM. Numerical results validate our theoretical findings and demonstrate the effectiveness of GBSM in multi-MDP scenarios.
Authors: Yongqi Li, Hao Lang, Fei Huang, Tieyun Qian, Yongbin Li
Abstract: Role-playing models (RPMs) are widely used in real-world applications but underperform when deployed in the wild. This degradation can be attributed to distribution shifts, including user, character, and dialogue compositional shifts. Existing methods like LLM-as-a-judge fall short in providing a fine-grained diagnosis of how these shifts affect RPM generalization, and thus there lack formal frameworks to characterize RPM generalization behaviors. To bridge these gaps, we introduce an information-theoretic metric, named reasoning-based effective mutual information difference (R-EMID), to measure RPM performance degradation in an interpretable way. We also derive an upper bound on R-EMID to predict the worst-case generalization performance of RPMs and theoretically reveal how various shifts contribute to the RPM performance degradation. Moreover, we propose a co-evolving reinforcement learning framework to adaptively model the connection among user, character, and dialogue context and thus enhance the estimation of dialogue response generation probability, which is critical for calculating R-EMID. Finally, we evaluate the generalization performance of various RPMs using R-EMID, finding that user shift poses the highest risk among all shifts and reinforcement learning is the most effective approach for enhancing RPM generalization.
Authors: Farinaz Mostajeran, Aruzhan Tleubek, Salah A Faroughi
Abstract: Many physical systems exhibit nonlocal spatiotemporal behaviors described by integro-differential equations (IDEs). Classical methods for solving IDEs require repeatedly evaluating convolution integrals, whose cost increases quickly with kernel complexity and dimensionality. Existing neural solvers can accelerate selected instances of these computations, yet they do not generalize across diverse nonlocal structures. In this work, we introduce the Memory-Informed Neural Pseudo-Operator (MINPO), a unified framework for modeling nonlocal dynamics arising from long-range spatial interactions and/or long-term temporal memory. MINPO, employing either Kolmogorov-Arnold Networks (KANs) or multilayer perceptron networks (MLPs) as encoders, learns the nonlocal operator and its inverse directly through neural representations, and then explicitly reconstruct the unknown solution fields. The learning is guarded by a lightweight nonlocal consistency loss term to enforce coherence between the learned operator and reconstructed solution. The MINPO formulation allows to naturally capture and efficiently resolve nonlocal spatiotemporal dependencies governed by a wide spectrum of IDEs and their subsets, including fractional PDEs. We evaluate the efficacy of MINPO in comparison with classical techniques and state-of-the-art neural-based strategies based on MLPs, such as A-PINN and fPINN, along with their newly-developed KAN variants, A-PIKAN and fPIKAN, designed to facilitate a fair comparison. Our study offers compelling evidence of the accuracy of MINPO and demonstrates its robustness in handling (i) diverse kernel types, (ii) different kernel dimensionalities, and (iii) the substantial computational demands arising from repeated evaluations of kernel integrals. MINPO, thus, generalizes beyond problem-specific formulations, providing a unified framework for systems governed by nonlocal operators.
Authors: Alireza Moayedikia, Sara Fin
Abstract: Machine learning approaches for Alzheimer's disease (AD) diagnosis face a fundamental challenges. Clinical assessments are expensive and invasive, leaving ground truth labels available for only a fraction of neuroimaging datasets. We introduce Multi view Adaptive Transport Clustering for Heterogeneous Alzheimer's Disease (MATCH-AD), a semi supervised framework that integrates deep representation learning, graph-based label propagation, and optimal transport theory to address this limitation. The framework leverages manifold structure in neuroimaging data to propagate diagnostic information from limited labeled samples to larger unlabeled populations, while using Wasserstein distances to quantify disease progression between cognitive states. Evaluated on nearly five thousand subjects from the National Alzheimer's Coordinating Center, encompassing structural MRI measurements from hundreds of brain regions, cerebrospinal fluid biomarkers, and clinical variables MATCHAD achieves near-perfect diagnostic accuracy despite ground truth labels for less than one-third of subjects. The framework substantially outperforms all baseline methods, achieving kappa indicating almost perfect agreement compared to weak agreement for the best baseline, a qualitative transformation in diagnostic reliability. Performance remains clinically useful even under severe label scarcity, and we provide theoretical convergence guarantees with proven bounds on label propagation error and transport stability. These results demonstrate that principled semi-supervised learning can unlock the diagnostic potential of the vast repositories of partially annotated neuroimaging data accumulating worldwide, substantially reducing annotation burden while maintaining accuracy suitable for clinical deployment.
Authors: Abdullah M. Zyarah, Dhireesha Kudithipudi
Abstract: Continual learning on edge platforms remains challenging because recurrent networks depend on energy-intensive training procedures and frequent data movement that are impractical for embedded deployments. This work introduces M2RU, a mixed-signal architecture that implements the minion recurrent unit for efficient temporal processing with on-chip continual learning. The architecture integrates weighted-bit streaming, which enables multi-bit digital inputs to be processed in crossbars without high-resolution conversion, and an experience replay mechanism that stabilizes learning under domain shifts. M2RU achieves 15 GOPS at 48.62 mW, corresponding to 312 GOPS per watt, and maintains accuracy within 5 percent of software baselines on sequential MNIST and CIFAR-10 tasks. Compared with a CMOS digital design, the accelerator provides 29X improvement in energy efficiency. Device-aware analysis shows an expected operational lifetime of 12.2 years under continual learning workloads. These results establish M2RU as a scalable and energy-efficient platform for real-time adaptation in edge-level temporal intelligence.
Authors: Michael Merry, Pat Riddle, Jim Warren
Abstract: Inherent explainability is the gold standard in Explainable Artificial Intelligence (XAI). However, there is not a consistent definition or test to demonstrate inherent explainability. Work to date either characterises explainability through metrics, or appeals to intuition - "we know it when we see it". We propose a globally applicable criterion for inherent explainability. The criterion uses graph theory for representing and decomposing models for structure-local explanation, and recomposing them into global explanations. We form the structure-local explanations as annotations, a verifiable hypothesis-evidence structure that allows for a range of explanatory methods to be used. This criterion matches existing intuitions on inherent explainability, and provides justifications why a large regression model may not be explainable but a sparse neural network could be. We differentiate explainable -- a model that allows for explanation -- and \textit{explained} -- one that has a verified explanation. Finally, we provide a full explanation of PREDICT -- a Cox proportional hazards model of cardiovascular disease risk, which is in active clinical use in New Zealand. It follows that PREDICT is inherently explainable. This work provides structure to formalise other work on explainability, and allows regulators a flexible but rigorous test that can be used in compliance frameworks.
Authors: Chaeha Kim
Abstract: We provide causal mechanistic validation that in-context learning (ICL) decomposes into two separable mechanisms: Task Schema (abstract task type recognition) and Binding (specific input-output associations). Through activation patching experiments across 9 models from 7 Transformer families plus Mamba (370M-13B parameters), we establish three key findings: 1. Double dissociation: Task Schema transfers at 100% via late MLP patching; Binding transfers at 62% via residual stream patching -- proving separable mechanisms 2. Prior-Schema trade-off: Schema reliance inversely correlates with prior knowledge (Spearman rho = -0.596, p < 0.001, N=28 task-model pairs) 3. Architecture generality: The mechanism operates across all tested architectures including the non-Transformer Mamba These findings offer a mechanistic account of the ICL puzzle that contrasts with prior views treating ICL as a monolithic mechanism (whether retrieval-based, gradient descent-like, or purely Bayesian). By establishing that Schema and Binding are neurally dissociable -- not merely behavioral modes -- we provide causal evidence for dual-process theories of ICL. Models rely on Task Schema when prior knowledge is absent, but prior knowledge interferes through attentional mis-routing (72.7% recency bias) rather than direct output competition (0%). This explains why arbitrary mappings succeed (zero prior leads to full Schema reliance) while factual overrides fail -- and reveals that the true bottleneck is attentional, not output-level. Practical implications: Understanding these dual mechanisms enables more efficient prompt engineering -- reliable schema transfer reduces required demonstrations for novel tasks, while prior-aware design can mitigate the 38% binding failure rate in high-prior scenarios, improving ICL system reliability in production deployments.
Authors: Ivan Kralj, Lodovico Giaretta, Gordan Je\v{z}i\'c, Ivana Podnar \v{Z}arko, \v{S}ar\=unas Girdzijauskas
Abstract: Spatio-Temporal Graph Neural Networks (ST-GNNs) are well-suited for processing high-frequency data streams from geographically distributed sensors in smart mobility systems. However, their deployment at the edge across distributed compute nodes (cloudlets) createssubstantial communication overhead due to repeated transmission of overlapping node features between neighbouring cloudlets. To address this, we propose an adaptive pruning algorithm that dynamically filters redundant neighbour features while preserving the most informative spatial context for prediction. The algorithm adjusts pruning rates based on recent model performance, allowing each cloudlet to focus on regions experiencing traffic changes without compromising accuracy. Additionally, we introduce the Sudden Event Prediction Accuracy (SEPA), a novel event-focused metric designed to measure responsiveness to traffic slowdowns and recoveries, which are often missed by standard error metrics. We evaluate our approach in an online semi-decentralized setting with traditional FL, server-free FL, and Gossip Learning on two large-scale traffic datasets, PeMS-BAY and PeMSD7-M, across short-, mid-, and long-term prediction horizons. Experiments show that, in contrast to standard metrics, SEPA exposes the true value of spatial connectivity in predicting dynamic and irregular traffic. Our adaptive pruning algorithm maintains prediction accuracy while significantly lowering communication cost in all online semi-decentralized settings, demonstrating that communication can be reduced without compromising responsiveness to critical traffic events.
Authors: Yidong Chai, Yi Liu, Mohammadreza Ebrahimi, Weifeng Li, Balaji Padmanabhan
Abstract: Social media platforms are plagued by harmful content such as hate speech, misinformation, and extremist rhetoric. Machine learning (ML) models are widely adopted to detect such content; however, they remain highly vulnerable to adversarial attacks, wherein malicious users subtly modify text to evade detection. Enhancing adversarial robustness is therefore essential, requiring detectors that can defend against diverse attacks (generalizability) while maintaining high overall accuracy. However, simultaneously achieving both optimal generalizability and accuracy is challenging. Following the computational design science paradigm, this study takes a sequential approach that first proposes a novel framework (Large Language Model-based Sample Generation and Aggregation, LLM-SGA) by identifying the key invariances of textual adversarial attacks and leveraging them to ensure that a detector instantiated within the framework has strong generalizability. Second, we instantiate our detector (Adversarially Robust Harmful Online Content Detector, ARHOCD) with three novel design components to improve detection accuracy: (1) an ensemble of multiple base detectors that exploits their complementary strengths; (2) a novel weight assignment method that dynamically adjusts weights based on each sample's predictability and each base detector's capability, with weights initialized using domain knowledge and updated via Bayesian inference; and (3) a novel adversarial training strategy that iteratively optimizes both the base detectors and the weight assignor. We addressed several limitations of existing adversarial robustness enhancement research and empirically evaluated ARHOCD across three datasets spanning hate speech, rumor, and extremist content. Results show that ARHOCD offers strong generalizability and improves detection accuracy under adversarial conditions.
Authors: Tung-Ling Li, Yuhao Wu, Hongliang Liu
Abstract: Reward models and LLM-as-a-Judge systems are central to modern post-training pipelines such as RLHF, DPO, and RLAIF, where they provide scalar feedback and binary decisions that guide model selection and RL-based fine-tuning. We show that these judge systems exhibit a recurring vulnerability: short sequences of low-perplexity control tokens can flip many binary evaluations from correct ``No'' judgments to incorrect ``Yes'' judgments by steering the last-layer logit gap. These control tokens are patterns that a policy model could plausibly generate during post-training, and thus represent realistic reward-hacking risks rather than worst-case adversarial strings. Our method, AdvJudge-Zero, uses the model's next-token distribution and beam-search exploration to discover diverse control-token sequences from scratch, and our analysis shows that the induced hidden-state perturbations concentrate in a low-rank ``soft mode'' that is anti-aligned with the judge's refusal direction. Empirically, these tokens cause very high false positive rates when large open-weight and specialized judge models score incorrect answers on math and reasoning benchmarks. Finally, we show that LoRA-based adversarial training on small sets of control-token-augmented examples can markedly reduce these false positives while preserving evaluation quality.
Authors: Yonathan Bornfeld, Shai Avidan
Abstract: Private Inference (PI) uses cryptographic primitives to perform privacy preserving machine learning. In this setting, the owner of the network runs inference on the data of the client without learning anything about the data and without revealing any information about the model. It has been observed that a major computational bottleneck of PI is the calculation of the gate (i.e., ReLU), so a considerable amount of effort have been devoted to reducing the number of ReLUs in a given network. We focus on the DReLU, which is the non-linear step function of the ReLU and show that one DReLU can serve many ReLU operations. We suggest a new activation module where the DReLU operation is only performed on a subset of the channels (Prototype channels), while the rest of the channels (replicate channels) replicates the DReLU of each of their neurons from the corresponding neurons in one of the prototype channels. We then extend this idea to work across different layers. We show that this formulation can drastically reduce the number of DReLU operations in resnet type network. Furthermore, our theoretical analysis shows that this new formulation can solve an extended version of the XOR problem, using just one non-linearity and two neurons, something that traditional formulations and some PI specific methods cannot achieve. We achieve new SOTA results on several classification setups, and achieve SOTA results on image segmentation.
Authors: Dishantkumar Sutariya, Eike Petersen
Abstract: Analyzing machine learning model performance stratified by patient and recording properties is becoming the accepted norm and often yields crucial insights about important model failure modes. Performing such analyses in a statistically rigorous manner is non-trivial, however. Appropriate performance metrics must be selected that allow for valid comparisons between groups of different sample sizes and base rates; metric uncertainty must be determined and multiple comparisons be corrected for, in order to assess whether any observed differences may be purely due to chance; and in the case of intersectional analyses, mechanisms must be implemented to find the most `interesting' subgroups within combinatorially many subgroup combinations. We here present a statistical toolbox that addresses these challenges and enables practitioners to easily yet rigorously assess their models for potential subgroup performance disparities. While broadly applicable, the toolbox is specifically designed for medical imaging applications. The analyses provided by the toolbox are illustrated in two case studies, one in skin lesion malignancy classification on the ISIC2020 dataset and one in chest X-ray-based disease classification on the MIMIC-CXR dataset.
Authors: Javier Gonzalez-Ruiz, Carlos Rodriguez-Pardo, Iacopo Savelli, Alice Di Bella, Massimo Tavoni
Abstract: Electricity systems are key to transforming today's society into a carbon-free economy. Long-term electricity market mechanisms, including auctions, support schemes, and other policy instruments, are critical in shaping the electricity generation mix. In light of the need for more advanced tools to support policymakers and other stakeholders in designing, testing, and evaluating long-term markets, this work presents a multi-agent reinforcement learning model capable of capturing the key features of decarbonizing energy systems. Profit-maximizing generation companies make investment decisions in the wholesale electricity market, responding to system needs, competitive dynamics, and policy signals. The model employs independent proximal policy optimization, which was selected for suitability to the decentralized and competitive environment. Nevertheless, given the inherent challenges of independent learning in multi-agent settings, an extensive hyperparameter search ensures that decentralized training yields market outcomes consistent with competitive behavior. The model is applied to a stylized version of the Italian electricity system and tested under varying levels of competition, market designs, and policy scenarios. Results highlight the critical role of market design for decarbonizing the electricity sector and avoiding price volatility. The proposed framework allows assessing long-term electricity markets in which multiple policy and market mechanisms interact simultaneously, with market participants responding and adapting to decarbonization pathways.
Authors: Yen-Chieh Huang, Rui Fang, Ming-Syan Chen, Pi-Cheng Hsiu
Abstract: Long-context LLM inference is bottlenecked by the quadratic attention complexity and linear KV cache growth. Prior approaches mitigate this via post-hoc selection or eviction but overlook the root inefficiency: indiscriminate writing to persistent memory. In this paper, we formalize KV cache management as a causal system of three primitives: KV Admission, Selection, and Eviction. We instantiate KV Admission via Write-Gated KV, a lightweight mechanism that learns to predict token utility before it enters the cache. By filtering out low-utility states early to maintain a compact global cache alongside a sliding local cache, Write-Gated KV reduces memory usage by 46-57% and delivers 3.03-3.45$\times$ prefill and 1.89-2.56$\times$ decode speedups on Llama model with negligible accuracy loss, all while remaining compatible with FlashAttention and paged-KV systems. These results demonstrate that learning what to write, is a principled and practical recipe for efficient long-context inference. Code is available at https://github.com/EMCLab-Sinica/WG-KV .
Authors: Henok Tenaw Moges, Deshendran Moodley
Abstract: We propose Lite-STGNN, a lightweight spatial-temporal graph neural network for long-term multivariate forecasting that integrates decomposition-based temporal modeling with learnable sparse graph structure. The temporal module applies trend-seasonal decomposition, while the spatial module performs message passing with low-rank Top-$K$ adjacency learning and conservative horizon-wise gating, enabling spatial corrections that enhance a strong linear baseline. Lite-STGNN achieves state-of-the-art accuracy on four benchmark datasets for horizons up to 720 steps, while being parameter-efficient and substantially faster to train than transformer-based methods. Ablation studies show that the spatial module yields 4.6% improvement over the temporal baseline, Top-$K$ enhances locality by 3.3%, and learned adjacency matrices reveal domain-specific interaction dynamics. Lite-STGNN thus offers a compact, interpretable, and efficient framework for long-term multivariate time series forecasting.
Authors: Shubham Das, Kaushal Singhania, Amit Sadhu, Suprabhat Das, Arghya Nandi
Abstract: Time-dependent deformation, particularly creep, in high-temperature alloys such as Inconel 625 is a key factor in the long-term reliability of components used in aerospace and energy systems. Although Inconel 625 shows excellent creep resistance, finite-element creep simulations in tools such as ANSYS remain computationally expensive, often requiring tens of minutes for a single 10,000-hour run. This work proposes deep learning based surrogate models to provide fast and accurate replacements for such simulations. Creep strain data was generated in ANSYS using the Norton law under uniaxial stresses of 50 to 150 MPa and temperatures of 700 to 1000 $^\circ$C, and this temporal dataset was used to train two architectures: a BiLSTM Variational Autoencoder for uncertainty-aware and generative predictions, and a BiLSTM Transformer hybrid that employs self-attention to capture long-range temporal behavior. Both models act as surrogate predictors, with the BiLSTM-VAE offering probabilistic output and the BiLSTM-Transformer delivering high deterministic accuracy. Performance is evaluated using RMSE, MAE, and $R^2$. Results show that the BiLSTM-VAE provides stable and reliable creep strain forecasts, while the BiLSTM-Transformer achieves strong accuracy across the full time range. Latency tests indicate substantial speedup: while each ANSYS simulation requires 30 to 40 minutes for a given stress-temperature condition, the surrogate models produce predictions within seconds. The proposed framework enables rapid creep assessment for design optimization and structural health monitoring, and provides a scalable solution for high-temperature alloy applications.
Authors: Muhammad Haris Khan
Abstract: Foundation models for protein design raise concrete biosecurity risks, yet the community lacks a simple, reproducible baseline for sequence-level hazard screening that is explicitly evaluated under homology control and runs on commodity CPUs. We introduce SafeBench-Seq, a metadata-only, reproducible benchmark and baseline classifier built entirely from public data (SafeProtein hazards and UniProt benigns) and interpretable features (global physicochemical descriptors and amino-acid composition). To approximate "never-before-seen" threats, we homology-cluster the combined dataset at <=40% identity and perform cluster-level holdouts (no cluster overlap between train/test). We report discrimination (AUROC/AUPRC) and screening-operating points (TPR@1% FPR; FPR@95% TPR) with 95% bootstrap confidence intervals (n=200), and we provide calibrated probabilities via CalibratedClassifierCV (isotonic for Logistic Regression / Random Forest; Platt sigmoid for Linear SVM). We quantify probability quality using Brier score, Expected Calibration Error (ECE; 15 bins), and reliability diagrams. Shortcut susceptibility is probed via composition-preserving residue shuffles and length-/composition-only ablations. Empirically, random splits substantially overestimate robustness relative to homology-clustered evaluation; calibrated linear models exhibit comparatively good calibration, while tree ensembles retain slightly higher Brier/ECE. SafeBench-Seq is CPU-only, reproducible, and releases metadata only (accessions, cluster IDs, split labels), enabling rigorous evaluation without distributing hazardous sequences.
Authors: Salar Beigzad
Abstract: The Forward-Forward algorithm eliminates backpropagation's memory constraints and biological implausibility through dual forward passes with positive and negative data. However, conventional implementations suffer from critical inter-layer isolation, where layers optimize goodness functions independently without leveraging collective learning dynamics. This isolation constrains representational coordination and limits convergence efficiency in deeper architectures. This paper introduces Collaborative Forward-Forward (CFF) learning, extending the original algorithm through inter-layer cooperation mechanisms that preserve forward-only computation while enabling global context integration. Our framework implements two collaborative paradigms: Fixed CFF (F-CFF) with constant inter-layer coupling and Adaptive CFF (A-CFF) with learnable collaboration parameters that evolve during training. The collaborative goodness function incorporates weighted contributions from all layers, enabling coordinated feature learning while maintaining memory efficiency and biological plausibility. Comprehensive evaluation on MNIST and Fashion-MNIST demonstrates significant performance improvements over baseline Forward-Forward implementations. These findings establish inter-layer collaboration as a fundamental enhancement to Forward-Forward learning, with immediate applicability to neuromorphic computing architectures and energy-constrained AI systems.
Authors: Xietao Wang Lin, Juan Ungredda, Max Butler, James Town, Alma Rahat, Hemant Singh, Juergen Branke
Abstract: Bayesian optimisation has proven to be a powerful tool for expensive global black-box optimisation problems. In this paper, we propose new Bayesian optimisation variants of the popular Knowledge Gradient acquisition functions for problems with \emph{decoupled} black-box constraints, in which subsets of the objective and constraint functions may be evaluated independently. In particular, our methods aim to take into account that often only a handful of the constraints may be binding at the optimum, and hence we should evaluate only relevant constraints when trying to optimise a function. We empirically benchmark these methods against existing methods and demonstrate their superiority over the state-of-the-art.
Authors: Yikang Yue, Yishu Yin, Xuehai Qian
Abstract: SSD-offloaded training offers a practical and promising approach to making LLM training cost-effective. Building on gradient accumulation with micro-batches, this paper introduces GreedySnake, a new SSD-offloaded training system that employs vertical scheduling, which executes all microbatches of a layer before proceeding to the next. Compared to existing systems that use horizontal scheduling (i.e., executing micro-batches sequentially), GreedySnake achieves higher training throughput with smaller batch sizes, bringing the system much closer to the ideal scenario predicted by the roofline model. To further mitigate the I/O bottleneck, GreedySnake overlaps part of the optimization step with the forward pass of the next iteration. Experimental results on A100 GPUs show that GreedySnake achieves saturated training throughput improvements over ZeRO-Infinity: 1.96x on 1 GPU and 1.93x on 4 GPUs for GPT-65B, and 2.53x on 1 GPU for GPT-175B. The code is open-sourced at https://github.com/npz7yyk/GreedySnake
Authors: Nikolaos Nakis
Abstract: The primary objective of this thesis is to develop novel algorithmic approaches for Graph Representation Learning of static and single-event dynamic networks. In such a direction, we focus on the family of Latent Space Models, and more specifically on the Latent Distance Model which naturally conveys important network characteristics such as homophily, transitivity, and the balance theory. Furthermore, this thesis aims to create structural-aware network representations, which lead to hierarchical expressions of network structure, community characterization, the identification of extreme profiles in networks, and impact dynamics quantification in temporal networks. Crucially, the methods presented are designed to define unified learning processes, eliminating the need for heuristics and multi-stage processes like post-processing steps. Our aim is to delve into a journey towards unified network embeddings that are both comprehensive and powerful, capable of characterizing network structures and adeptly handling the diverse tasks that graph analysis offers.
Authors: Mahesh Keswani, Raunak Bhattacharyya
Abstract: Safe reinforcement learning (SafeRL) is a prominent paradigm for autonomous driving, where agents are required to optimize performance under strict safety requirements. This dual objective creates a fundamental tension, as overly conservative policies limit driving efficiency while aggressive exploration risks safety violations. The Safety Representations for Safer Policy Learning (SRPL) framework addresses this challenge by equipping agents with a predictive model of future constraint violations and has shown promise in controlled environments. This paper investigates whether SRPL extends to real-world autonomous driving scenarios. Systematic experiments on the Waymo Open Motion Dataset (WOMD) and NuPlan demonstrate that SRPL can improve the reward-safety tradeoff, achieving statistically significant improvements in success rate (effect sizes r = 0.65-0.86) and cost reduction (effect sizes r = 0.70-0.83), with p < 0.05 for observed improvements. However, its effectiveness depends on the underlying policy optimizer and the dataset distribution. The results further show that predictive safety representations play a critical role in improving robustness to observation noise. Additionally, in zero-shot cross-dataset evaluation, SRPL-augmented agents demonstrate improved generalization compared to non-SRPL methods. These findings collectively demonstrate the potential of predictive safety representations to strengthen SafeRL for autonomous driving.
Authors: Arthur Guijt, Dirk Thierens, Ellen Kerkhof, Jan Wiersma, Tanja Alderliesten, Peter A. N. Bosman
Abstract: Deep learning has been shown to be very capable at performing many real-world tasks. However, this performance is often dependent on the presence of large and varied datasets. In some settings, like in the medical domain, data is often fragmented across parties, and cannot be readily shared. While federated learning addresses this situation, it is a solution that requires synchronicity of parties training a single model together, exchanging information about model weights. We investigate how asynchronous collaboration, where only already trained models are shared (e.g. as part of a publication), affects performance, and propose to use stitching as a method for combining models. Through taking a multi-objective perspective, where performance on each parties' data is viewed independently, we find that training solely on a single parties' data results in similar performance when merging with another parties' data, when considering performance on that single parties' data, while performance on other parties' data is notably worse. Moreover, while an ensemble of such individually trained networks generalizes better, performance on each parties' own dataset suffers. We find that combining intermediate representations in individually trained models with a well placed pair of stitching layers allows this performance to recover to a competitive degree while maintaining improved generalization, showing that asynchronous collaboration can yield competitive results.
Authors: Christophe Prieur, Mircea Lazar, Bogdan Robu
Abstract: In this paper we consider the limiting case of neural networks (NNs) architectures when the number of neurons in each hidden layer and the number of hidden layers tend to infinity thus forming a continuum, and we derive approximation errors as a function of the number of neurons and/or hidden layers. Firstly, we consider the case of neural networks with a single hidden layer and we derive an integral infinite width neural representation that generalizes existing continuous neural networks (CNNs) representations. Then we extend this to deep residual CNNs that have a finite number of integral hidden layers and residual connections. Secondly, we revisit the relation between neural ODEs and deep residual NNs and we formalize approximation errors via discretization techniques. Then, we merge these two approaches into a unified homogeneous representation of NNs as a Distributed Parameter neural Network (DiPaNet) and we show that most of the existing finite and infinite-dimensional NNs architectures are related via homogeneization/discretization with the DiPaNet representation. Our approach is purely deterministic and applies to general, uniformly continuous matrix weight functions. Differences and similarities with neural fields are discussed along with further possible generalizations and applications of the DiPaNet framework.
Authors: Guner Dilsad Er, Sebastian Trimpe, Michael Muehlebach
Abstract: Algorithms increasingly operate within complex physical, social, and engineering systems where they are exposed to disturbances, noise, and interconnections with other dynamical systems. This article extends known convergence guarantees of an algorithm operating in isolation (i.e., without disturbances) and systematically derives stability bounds and convergence rates in the presence of such disturbances. By leveraging converse Lyapunov theorems, we derive key inequalities that quantify the impact of disturbances. We further demonstrate how our result can be utilized to assess the effects of disturbances on algorithmic performance in a wide variety of applications, including communication constraints in distributed learning, sensitivity in machine learning generalization, and intentional noise injection for privacy. This underpins the role of our result as a unifying tool for algorithm analysis in the presence of noise, disturbances, and interconnections with other dynamical systems.
Authors: Zhaoqian Gao, Min Yanga
Abstract: Physics-informed neural networks (PINNs) have recently emerged as a prominent paradigm for solving partial differential equations (PDEs), yet their training strategies remain underexplored. While hard prioritization methods inspired by finite element methods are widely adopted, recent research suggests that easy prioritization can also be effective. Nevertheless, we find that both approaches exhibit notable trade-offs and inconsistent performance across PDE types. To address this issue, we develop a hybrid strategy that combines the strengths of hard and easy prioritization through an alternating training algorithm. On PDEs with steep gradients, nonlinearity, and high dimensionality, the proposed method achieves consistently high accuracy, with relative L2 errors mostly in the range of O(10^-5) to O(10^-6), significantly surpassing baseline methods. Moreover, it offers greater reliability across diverse problems, whereas compared approaches often suffer from variable accuracy depending on the PDE. This work provides new insights into designing hybrid training strategies to enhance the performance and robustness of PINNs.
Authors: Jakob De Moor, Hans Weytjens, Johannes De Smedt, Jochen De Weerdt
Abstract: Prescriptive Process Monitoring (PresPM) recommends interventions during business processes to optimize key performance indicators (KPIs). In realistic settings, interventions are rarely isolated: organizations need to align sequences of interventions to jointly steer the outcome of a case. Existing PresPM approaches fall short in this respect. Many focus on a single intervention decision, while others treat multiple interventions independently, ignoring how they interact over time. Methods that do address these dependencies depend either on simulation or data augmentation to approximate the process to train a Reinforcement Learning (RL) agent, which can create a reality gap and introduce bias. We introduce SCOPE, a PresPM approach that learns aligned sequential intervention recommendations. SCOPE employs backward induction to estimate the effect of each candidate intervention action, propagating its impact from the final decision point back to the first. By leveraging causal learners, our method can utilize observational data directly, unlike methods that require constructing process approximations for reinforcement learning. Experiments on both an existing synthetic dataset and a new semi-synthetic dataset show that SCOPE consistently outperforms state-of-the-art PresPM techniques in optimizing the KPI. The novel semi-synthetic setup, based on a real-life event log, is provided as a reusable benchmark for future work on sequential PresPM.
Authors: Mingyu Su, Jian Guan, Yuxian Gu, Minlie Huang, Hongning Wang
Abstract: Post-training methods, especially Supervised Fine-Tuning (SFT) and Reinforcement Learning (RL), play an important role in improving large language models' (LLMs) complex reasoning abilities. However, the dominant two-stage pipeline (SFT then RL) suffers from a key inconsistency: SFT enforces rigid imitation that suppresses exploration and induces forgetting, limiting RL's potential for improvements. We address this inefficiency with TRAPO (\textbf{T}rust-\textbf{R}egion \textbf{A}daptive \textbf{P}olicy \textbf{O}ptimization), a hybrid framework that interleaves SFT and RL within each training instance by optimizing SFT loss on expert prefixes and RL loss on the model's own completions, unifying external supervision and self-exploration. To stabilize training, we introduce Trust-Region SFT (TrSFT), which minimizes forward KL divergence inside a trust region but attenuates optimization outside, effectively shifting toward reverse KL and yielding stable, mode-seeking updates favorable for RL. An adaptive prefix-selection mechanism further allocates expert guidance based on measured utility. Experiments on five mathematical reasoning benchmarks show that TRAPO consistently surpasses standard SFT, RL, and SFT-then-RL pipelines, as well as recent state-of-the-art approaches, establishing a strong new paradigm for reasoning-enhanced LLMs.
Authors: Felix Lehner, Pasquale Lombardo, Susana Castillo, Oliver Hupe, Marcus Magnor
Abstract: We present an in-depth analysis on how to build and train neural networks to estimate the spatial distribution of scattered radiation fields for radiation protection dosimetry in medical radiation fields, such as those found in Interventional Radiology and Cardiology. Therefore, we present three different synthetically generated datasets with increasing complexity for training, using a Monte-Carlo Simulation application based on Geant4. On those datasets, we evaluate convolutional and fully connected architectures of neural networks to demonstrate which design decisions work well for reconstructing the fluence and spectra distributions over the spatial domain of such radiation fields. All used datasets as well as our training pipeline are published as open source in separate repositories.
Authors: Yuriy N. Bakhvalov
Abstract: This paper presents a deep machine learning architecture, the "polyharmonic cascade" -- a sequence of packages of polyharmonic splines, where each layer is rigorously derived from the theory of random functions and the principles of indifference. This makes it possible to approximate nonlinear functions of arbitrary complexity while preserving global smoothness and a probabilistic interpretation. For the polyharmonic cascade, a training method alternative to gradient descent is proposed: instead of directly optimizing the coefficients, one solves a single global linear system on each batch with respect to the function values at fixed "constellations" of nodes. This yields synchronized updates of all layers, preserves the probabilistic interpretation of individual layers and theoretical consistency with the original model, and scales well: all computations reduce to 2D matrix operations efficiently executed on a GPU. Fast learning without overfitting on MNIST is demonstrated.
Authors: Daphn\'e Chopard, Jorge da Silva Gon\c{c}alves, Irene Cannistraci, Thomas M. Sutter, Julia E. Vogt
Abstract: Selecting compact and informative gene subsets from single-cell transcriptomic data is essential for biomarker discovery, improving interpretability, and cost-effective profiling. However, most existing feature selection approaches either operate as multi-stage pipelines or rely on post hoc feature attribution, making selection and prediction weakly coupled. In this work, we present YOTO (you only train once), an end-to-end framework that jointly identifies discrete gene subsets and performs prediction within a single differentiable architecture. In our model, the prediction task directly guides which genes are selected, while the learned subsets, in turn, shape the predictive representation. This closed feedback loop enables the model to iteratively refine both what it selects and how it predicts during training. Unlike existing approaches, YOTO enforces sparsity so that only the selected genes contribute to inference, eliminating the need to train additional downstream classifiers. Through a multi-task learning design, the model learns shared representations across related objectives, allowing partially labeled datasets to inform one another, and discovering gene subsets that generalize across tasks without additional training steps. We evaluate YOTO on two representative single-cell RNA-seq datasets, showing that it consistently outperforms state-of-the-art baselines. These results demonstrate that sparse, end-to-end, multi-task gene subset selection improves predictive performance and yields compact and meaningful gene subsets, advancing biomarker discovery and single-cell analysis.
Authors: Paul Mangold, Elo\"ise Berthier, Eric Moulines
Abstract: We present a novel theoretical analysis of Federated SARSA (FedSARSA) with linear function approximation and local training. We establish convergence guarantees for FedSARSA in the presence of heterogeneity, both in local transitions and rewards, providing the first sample and communication complexity bounds in this setting. At the core of our analysis is a new, exact multi-step error expansion for single-agent SARSA, which is of independent interest. Our analysis precisely quantifies the impact of heterogeneity, demonstrating the convergence of FedSARSA with multiple local updates. Crucially, we show that FedSARSA achieves linear speed-up with respect to the number of agents, up to higher-order terms due to Markovian sampling. Numerical experiments support our theoretical findings.
Authors: Yuri Calleo
Abstract: The modeling of high-dimensional spatio-temporal processes presents a fundamental dichotomy between the probabilistic rigor of classical geostatistics and the flexible, high-capacity representations of deep learning. While Gaussian processes offer theoretical consistency and exact uncertainty quantification, their prohibitive computational scaling renders them impractical for massive sensor networks. Conversely, modern transformer architectures excel at sequence modeling but inherently lack a geometric inductive bias, treating spatial sensors as permutation-invariant tokens without a native understanding of distance. In this work, we propose a spatially-informed transformer, a hybrid architecture that injects a geostatistical inductive bias directly into the self-attention mechanism via a learnable covariance kernel. By formally decomposing the attention structure into a stationary physical prior and a non-stationary data-driven residual, we impose a soft topological constraint that favors spatially proximal interactions while retaining the capacity to model complex dynamics. We demonstrate the phenomenon of ``Deep Variography'', where the network successfully recovers the true spatial decay parameters of the underlying process end-to-end via backpropagation. Extensive experiments on synthetic Gaussian random fields and real-world traffic benchmarks confirm that our method outperforms state-of-the-art graph neural networks. Furthermore, rigorous statistical validation confirms that the proposed method delivers not only superior predictive accuracy but also well-calibrated probabilistic forecasts, effectively bridging the gap between physics-aware modeling and data-driven learning.
Authors: Joanna Sliwa, Frank Schneider, Philipp Hennig, Jose Miguel Hernandez-Lobato
Abstract: Parameter-efficient fine-tuning methods, such as Low-Rank Adaptation (LoRA), enable fast specialization of large pre-trained models to different downstream applications. However, this process often leads to catastrophic forgetting of the model's prior domain knowledge. We address this issue with LaLoRA, a weight-space regularization technique that applies a Laplace approximation to Low-Rank Adaptation. Our approach estimates the model's confidence in each parameter and constrains updates in high-curvature directions, preserving prior knowledge while enabling efficient target-domain learning. By applying the Laplace approximation only to the LoRA weights, the method remains lightweight. We evaluate LaLoRA by fine-tuning a Llama model for mathematical reasoning and demonstrate an improved learning-forgetting trade-off, which can be directly controlled via the method's regularization strength. We further explore different loss landscape curvature approximations for estimating parameter confidence, analyze the effect of the data used for the Laplace approximation, and study robustness across hyperparameters.
Authors: Luca Miglior, Matteo Tolloso, Alessio Gravina, Davide Bacciu
Abstract: Effectively capturing long-range interactions remains a fundamental yet unresolved challenge in graph neural network (GNN) research, critical for applications across diverse fields of science. To systematically address this, we introduce ECHO (Evaluating Communication over long HOps), a novel benchmark specifically designed to rigorously assess the capabilities of GNNs in handling very long-range graph propagation. ECHO includes three synthetic graph tasks, namely single-source shortest paths, node eccentricity, and graph diameter, each constructed over diverse and structurally challenging topologies intentionally designed to introduce significant information bottlenecks. ECHO also includes two real-world datasets, ECHO-Charge and ECHO-Energy, which define chemically grounded benchmarks for predicting atomic partial charges and molecular total energies, respectively, with reference computations obtained at the density functional theory (DFT) level. Both tasks inherently depend on capturing complex long-range molecular interactions. Our extensive benchmarking of popular GNN architectures reveals clear performance gaps, emphasizing the difficulty of true long-range propagation and highlighting design choices capable of overcoming inherent limitations. ECHO thereby sets a new standard for evaluating long-range information propagation, also providing a compelling example for its need in AI for science.
Authors: Dong Chen, Zhengqing Hu, Shixing Zhao, Yibo Guo
Abstract: While the enormous parameter scale endows Large Models (LMs) with unparalleled performance, it also limits their adaptability across specific tasks. Parameter-Efficient Fine-Tuning (PEFT) has emerged as a critical approach for effectively adapting LMs to a diverse range of downstream tasks. However, existing PEFT methods face two primary challenges: (1) High resource cost. Although PEFT methods significantly reduce resource demands compared to full fine-tuning, it still requires substantial time and memory, making it impractical in resource-constrained environments. (2) Parameter dependency. PEFT methods heavily rely on updating a subset of parameters associated with LMs to incorporate task-specific knowledge. Yet, due to increasing competition in the LMs landscape, many companies have adopted closed-source policies for their leading models, offering access only via Application Programming Interface (APIs). Whereas, the expense is often cost-prohibitive and difficult to sustain, as the fine-tuning process of LMs is extremely slow. Even if small models perform far worse than LMs in general, they can achieve superior results on particular distributions while requiring only minimal resources. Motivated by this insight, we propose Easy Adaptation (EA), which designs Specific Small Models (SSMs) to complement the underfitted data distribution for LMs. Extensive experiments show that EA matches the performance of PEFT on diverse tasks without accessing LM parameters, and requires only minimal resources.
Authors: Wei Tang, Yin-Fang Yang, Weijia Zhang, Min-Ling Zhang
Abstract: Multi-instance partial-label learning (MIPL) is a weakly supervised framework that extends the principles of multi-instance learning (MIL) and partial-label learning (PLL) to address the challenges of inexact supervision in both instance and label spaces. However, existing MIPL approaches often suffer from poor calibration, undermining classifier reliability. In this work, we propose a plug-and-play calibratable disambiguation loss (CDL) that simultaneously improves classification accuracy and calibration performance. The loss has two instantiations: the first one calibrates predictions based on probabilities from the candidate label set, while the second one integrates probabilities from both candidate and non-candidate label sets. The proposed CDL can be seamlessly incorporated into existing MIPL and PLL frameworks. We provide a theoretical analysis that establishes the lower bound and regularization properties of CDL, demonstrating its superiority over conventional disambiguation losses. Experimental results on benchmark and real-world datasets confirm that our CDL significantly enhances both classification and calibration performance.
Authors: Liam Collins, Bhuvesh Kumar, Clark Mingxuan Ju, Tong Zhao, Donald Loveland, Leonardo Neves, Neil Shah
Abstract: Modern Sequential Recommendation (SR) models commonly utilize modality features to represent items, motivated in large part by recent advancements in language and vision modeling. To do so, several works completely replace ID embeddings with modality embeddings, claiming that modality embeddings render ID embeddings unnecessary because they can match or even exceed ID embedding performance. On the other hand, many works jointly utilize ID and modality features, but posit that complex fusion strategies, such as multi-stage training and/or intricate alignment architectures, are necessary for this joint utilization. However, underlying both these lines of work is a lack of understanding of the complementarity of ID and modality features. In this work, we address this gap by studying the complementarity of ID- and text-based SR models. We show that these models do learn complementary signals, meaning that either should provide performance gain when used properly alongside the other. Motivated by this, we propose a new SR method that preserves ID-text complementarity through independent model training, then harnesses it through a simple ensembling strategy. Despite this method's simplicity, we show it outperforms several competitive SR baselines, implying that both ID and text features are necessary to achieve state-of-the-art SR performance but complex fusion architectures are not.
Authors: Herlock Rahimi
Abstract: Score-based diffusion models currently constitute the state of the art in continuous generative modeling. These methods are typically formulated via overdamped or underdamped Ornstein--Uhlenbeck-type stochastic differential equations, in which sampling is driven by a combination of deterministic drift and Brownian diffusion, resulting in continuous particle trajectories in the ambient space. While such dynamics enjoy exponential convergence guarantees for strongly log-concave target distributions, it is well known that their mixing rates deteriorate exponentially in the presence of nonconvex or multimodal landscapes, such as double-well potentials. Since many practical generative modeling tasks involve highly non-log-concave target distributions, considerable recent effort has been devoted to developing sampling schemes that improve exploration beyond classical diffusion dynamics. A promising line of work leverages tools from information geometry to augment diffusion-based samplers with controlled mass reweighting mechanisms. This perspective leads naturally to Wasserstein--Fisher--Rao (WFR) geometries, which couple transport in the sample space with vertical (reaction) dynamics on the space of probability measures. In this work, we formulate such reweighting mechanisms through the introduction of explicit correction terms and show how they can be implemented via weighted stochastic differential equations using the Feynman--Kac representation. Our study provides a preliminary but rigorous investigation of WFR-based sampling dynamics, and aims to clarify their geometric and operator-theoretic structure as a foundation for future theoretical and algorithmic developments.
Authors: Xinyue Yu, Hayden Schaeffer
Abstract: Operator learning is a data-driven approximation of mappings between infinite-dimensional function spaces, such as the solution operators of partial differential equations. Kernel-based operator learning can offer accurate, theoretically justified approximations that require less training than standard methods. However, they can become computationally prohibitive for large training sets and can be sensitive to noise. We propose a regularized random Fourier feature (RRFF) approach, coupled with a finite element reconstruction map (RRFF-FEM), for learning operators from noisy data. The method uses random features drawn from multivariate Student's $t$ distributions, together with frequency-weighted Tikhonov regularization that suppresses high-frequency noise. We establish high-probability bounds on the extreme singular values of the associated random feature matrix and show that when the number of features $N$ scales like $m \log m$ with the number of training samples $m$, the system is well-conditioned, which yields estimation and generalization guarantees. Detailed numerical experiments on benchmark PDE problems, including advection, Burgers', Darcy flow, Helmholtz, Navier-Stokes, and structural mechanics, demonstrate that RRFF and RRFF-FEM are robust to noise and achieve improved performance with reduced training time compared to the unregularized random feature model, while maintaining competitive accuracy relative to kernel and neural operator tests.
Authors: Xinyu Guan, Shaohua Zhang
Abstract: In the realm of computer science, the efficiency of text-search algorithms is crucial for processing vast amounts of data in areas such as natural language processing and bioinformatics. Traditional methods like Naive Search, KMP, and Boyer-Moore, while foundational, often fall short in handling the complexities and scale of modern datasets, such as the Reuters corpus and human genomic sequences. This study rigorously investigates text-search algorithms, focusing on optimizing Suffix Trees through methods like Splitting and Ukkonen's Algorithm, analyzed on datasets including the Reuters corpus and human genomes. A novel optimization combining Ukkonen's Algorithm with a new search technique is introduced, showing linear time and space efficiencies, outperforming traditional methods like Naive Search, KMP, and Boyer-Moore. Empirical tests confirm the theoretical advantages, highlighting the optimized Suffix Tree's effectiveness in tasks like pattern recognition in genomic sequences, achieving 100% accuracy. This research not only advances academic knowledge in text-search algorithms but also demonstrates significant practical utility in fields like natural language processing and bioinformatics, due to its superior resource efficiency and reliability.
Authors: Shravan Chaudhari, Rahul Thomas Jacob, Mononito Goswami, Jiajun Cao, Shihab Rashid, Christian Bock
Abstract: Retrieving code units (e.g., files, classes, functions) that are semantically relevant to a given user query, bug report, or feature request from large codebases is a fundamental challenge for LLM-based coding agents. Agentic approaches typically employ sparse retrieval methods like BM25 or dense embedding strategies to identify relevant units. While embedding-based approaches can outperform BM25 by large margins, they often lack exploration of the codebase and underutilize its underlying graph structure. To address this, we propose SpIDER (Spatially Informed Dense Embedding Retrieval), an enhanced dense retrieval approach that incorporates LLM-based reasoning over auxiliary context obtained through graph-based exploration of the codebase. Empirical results show that SpIDER consistently improves dense retrieval performance across several programming languages.
Authors: Saksham Sahai Srivastava, Haoyu He
Abstract: Large Language Model (LLM) agents increasingly rely on long-term memory and Retrieval-Augmented Generation (RAG) to persist experiences and refine future performance. While this experience learning capability enhances agentic autonomy, it introduces a critical, unexplored attack surface, i.e., the trust boundary between an agent's reasoning core and its own past. In this paper, we introduce MemoryGraft. It is a novel indirect injection attack that compromises agent behavior not through immediate jailbreaks, but by implanting malicious successful experiences into the agent's long-term memory. Unlike traditional prompt injections that are transient, or standard RAG poisoning that targets factual knowledge, MemoryGraft exploits the agent's semantic imitation heuristic which is the tendency to replicate patterns from retrieved successful tasks. We demonstrate that an attacker who can supply benign ingestion-level artifacts that the agent reads during execution can induce it to construct a poisoned RAG store where a small set of malicious procedure templates is persisted alongside benign experiences. When the agent later encounters semantically similar tasks, union retrieval over lexical and embedding similarity reliably surfaces these grafted memories, and the agent adopts the embedded unsafe patterns, leading to persistent behavioral drift across sessions. We validate MemoryGraft on MetaGPT's DataInterpreter agent with GPT-4o and find that a small number of poisoned records can account for a large fraction of retrieved experiences on benign workloads, turning experience-based self-improvement into a vector for stealthy and durable compromise. To facilitate reproducibility and future research, our code and evaluation data are available at https://github.com/Jacobhhy/Agent-Memory-Poisoning.
Authors: Faisal Ahmed
Abstract: Magnetic Resonance Imaging (MRI) plays a pivotal role in the early diagnosis and monitoring of Alzheimer's disease (AD). However, the subtle structural variations in brain MRI scans often pose challenges for conventional deep learning models to extract discriminative features effectively. In this work, we propose PseudoColorViT-Alz, a colormap-enhanced Vision Transformer framework designed to leverage pseudo-color representations of MRI images for improved Alzheimer's disease classification. By combining colormap transformations with the global feature learning capabilities of Vision Transformers, our method amplifies anatomical texture and contrast cues that are otherwise subdued in standard grayscale MRI scans. We evaluate PseudoColorViT-Alz on the OASIS-1 dataset using a four-class classification setup (non-demented, moderate dementia, mild dementia, and very mild dementia). Our model achieves a state-of-the-art accuracy of 99.79% with an AUC of 100%, surpassing the performance of recent 2024--2025 methods, including CNN-based and Siamese-network approaches, which reported accuracies ranging from 96.1% to 99.68%. These results demonstrate that pseudo-color augmentation combined with Vision Transformers can significantly enhance MRI-based Alzheimer's disease classification. PseudoColorViT-Alz offers a robust and interpretable framework that outperforms current methods, providing a promising tool to support clinical decision-making and early detection of Alzheimer's disease.
Authors: Wanghan Xu, Yuhao Zhou, Yifan Zhou, Qinglong Cao, Shuo Li, Jia Bu, Bo Liu, Yixin Chen, Xuming He, Xiangyu Zhao, Xiang Zhuang, Fengxiang Wang, Zhiwang Zhou, Qiantai Feng, Wenxuan Huang, Jiaqi Wei, Hao Wu, Yuejin Yang, Guangshuai Wang, Sheng Xu, Ziyan Huang, Xinyao Liu, Jiyao Liu, Cheng Tang, Wei Li, Ying Chen, Junzhi Ning, Pengfei Jiang, Chenglong Ma, Ye Du, Changkai Ji, Huihui Xu, Ming Hu, Jiangbin Zheng, Xin Chen, Yucheng Wu, Feifei Jiang, Xi Chen, Xiangru Tang, Yuchen Fu, Yingzhou Lu, Yuanyuan Zhang, Lihao Sun, Chengbo Li, Jinzhe Ma, Wanhao Liu, Yating Liu, Kuo-Cheng Wu, Shengdu Chai, Yizhou Wang, Ouwen Zhangjin, Chen Tang, Shufei Zhang, Wenbo Cao, Junjie Ren, Taoyong Cui, Zhouheng Yao, Juntao Deng, Yijie Sun, Feng Liu, Wangxu Wei, Jingyi Xu, Zhangrui Li, Junchao Gong, Zijie Guo, Zhiyu Yao, Zaoyu Chen, Tianhao Peng, Fangchen Yu, Bo Zhang, Dongzhan Zhou, Shixiang Tang, Jiaheng Liu, Fenghua Ling, Yan Lu, Yuchen Ren, Ben Fei, Zhen Zhao, Xinyu Gu, Rui Su, Xiao-Ming Wu, Weikang Si, Yang Liu, Hao Chen, Xiangchao Yan, Xue Yang, Junchi Yan, Jiamin Wu, Qihao Zheng, Chenhui Li, Zhiqiang Gao, Hao Kong, Junjun He, Mao Su, Tianfan Fu, Peng Ye, Chunfeng Song, Nanqing Dong, Yuqiang Li, Huazhu Fu, Siqi Sun, Lijing Cheng, Jintai Lin, Wanli Ouyang, Bowen Zhou, Wenlong Zhang, Lei Bai
Abstract: Despite advances in scientific AI, a coherent framework for Scientific General Intelligence (SGI)-the ability to autonomously conceive, investigate, and reason across scientific domains-remains lacking. We present an operational SGI definition grounded in the Practical Inquiry Model (PIM: Deliberation, Conception, Action, Perception) and operationalize it via four scientist-aligned tasks: deep research, idea generation, dry/wet experiments, and experimental reasoning. SGI-Bench comprises over 1,000 expert-curated, cross-disciplinary samples inspired by Science's 125 Big Questions, enabling systematic evaluation of state-of-the-art LLMs. Results reveal gaps: low exact match (10--20%) in deep research despite step-level alignment; ideas lacking feasibility and detail; high code executability but low execution result accuracy in dry experiments; low sequence fidelity in wet protocols; and persistent multimodal comparative-reasoning challenges. We further introduce Test-Time Reinforcement Learning (TTRL), which optimizes retrieval-augmented novelty rewards at inference, enhancing hypothesis novelty without reference answer. Together, our PIM-grounded definition, workflow-centric benchmark, and empirical insights establish a foundation for AI systems that genuinely participate in scientific discovery.
Authors: Kamer Ali Yuksel
Abstract: Large Language Model (LLM) agents are increasingly deployed in complex, multi-step workflows involving planning, tool use, reflection, and interaction with external knowledge systems. These workflows generate rapidly expanding contexts that must be curated, transformed, and compressed to maintain fidelity, avoid attention dilution, and reduce inference cost. Prior work on summarization and query-aware compression largely ignores the multi-step, plan-aware nature of agentic reasoning. In this work, we introduce PAACE (Plan-Aware Automated Context Engineering), a unified framework for optimizing the evolving state of LLM agents through next-k-task relevance modeling, plan-structure analysis, instruction co-refinement, and function-preserving compression. PAACE comprises (1) PAACE-Syn, a large-scale generator of synthetic agent workflows annotated with stepwise compression supervision, and (2) PAACE-FT, a family of distilled, plan-aware compressors trained from successful teacher demonstrations. Experiments on long-horizon benchmarks (AppWorld, OfficeBench, and 8-Objective QA) demonstrate that PAACE consistently improves agent correctness while substantially reducing context load. On AppWorld, PAACE achieves higher accuracy than all baselines while lowering peak context and cumulative dependency. On OfficeBench and multi-hop QA, PAACE improves both accuracy and F1, achieving fewer steps, lower peak tokens, and reduced attention dependency. Distilled PAACE-FT retains 97 percent of the teacher's performance while reducing inference cost by over an order of magnitude, enabling practical deployment of plan-aware compression with compact models.
Authors: Victoria-Elisabeth Gruber, Razvan Marinescu, Diego Fajardo, Amin H. Nassar, Christopher Arkfeld, Alexandria Ludlow, Shama Patel, Mehrnoosh Samaei, Valerie Klug, Anna Huber, Marcel G\"uhner, Albert Botta i Orfila, Irene Lagoja, Kimya Tarr, Haleigh Larson, Mary Beth Howard
Abstract: As large language models (LLMs) become primary sources of health information for millions, their accuracy in women's health remains critically unexamined. We introduce the Women's Health Benchmark (WHB), the first benchmark evaluating LLM performance specifically in women's health. Our benchmark comprises 96 rigorously validated model stumps covering five medical specialties (obstetrics and gynecology, emergency medicine, primary care, oncology, and neurology), three query types (patient query, clinician query, and evidence/policy query), and eight error types (dosage/medication errors, missing critical information, outdated guidelines/treatment recommendations, incorrect treatment advice, incorrect factual information, missing/incorrect differential diagnosis, missed urgency, and inappropriate recommendations). We evaluated 13 state-of-the-art LLMs and revealed alarming gaps: current models show approximately 60\% failure rates on the women's health benchmark, with performance varying dramatically across specialties and error types. Notably, models universally struggle with "missed urgency" indicators, while newer models like GPT-5 show significant improvements in avoiding inappropriate recommendations. Our findings underscore that AI chatbots are not yet fully able of providing reliable advice in women's health.
Authors: Pranav Shetty, Mirazul Haque, Petr Babkin, Zhiqiang Ma, Xiaomo Liu, Manuela Veloso
Abstract: Training data detection is critical for enforcing copyright and data licensing, as Large Language Models (LLM) are trained on massive text corpora scraped from the internet. We present SPECTRA, a watermarking approach that makes training data reliably detectable even when it comprises less than 0.001% of the training corpus. SPECTRA works by paraphrasing text using an LLM and assigning a score based on how likely each paraphrase is, according to a separate scoring model. A paraphrase is chosen so that its score closely matches that of the original text, to avoid introducing any distribution shifts. To test whether a suspect model has been trained on the watermarked data, we compare its token probabilities against those of the scoring model. We demonstrate that SPECTRA achieves a consistent p-value gap of over nine orders of magnitude when detecting data used for training versus data not used for training, which is greater than all baselines tested. SPECTRA equips data owners with a scalable, deploy-before-release watermark that survives even large-scale LLM training.
Authors: Benjamin S. H. Lyo, Eero P. Simoncelli, Cristina Savin
Abstract: We present the Score-based Autoencoder for Multiscale Inference (SAMI), a method for unsupervised representation learning that combines the theoretical frameworks of diffusion models and VAEs. By unifying their respective evidence lower bounds, SAMI formulates a principled objective that learns representations through score-based guidance of the underlying diffusion process. The resulting representations automatically capture meaningful structure in the data: it recovers ground truth generative factors in our synthetic dataset, learns factorized, semantic latent dimensions from complex natural images, and encodes video sequences into latent trajectories that are straighter than those of alternative encoders, despite training exclusively on static images. Furthermore, SAMI can extract useful representations from pre-trained diffusion models with minimal additional training. Finally, the explicitly probabilistic formulation provides new ways to identify semantically meaningful axes in the absence of supervised labels, and its mathematical exactness allows us to make formal statements about the nature of the learned representation. Overall, these results indicate that implicit structural information in diffusion models can be made explicit and interpretable through synergistic combination with a variational autoencoder.
Authors: Huixin Zhan
Abstract: Genomic Foundation Models (GFMs), such as Evolutionary Scale Modeling (ESM), have demonstrated remarkable success in variant effect prediction. However, their security and robustness under adversarial manipulation remain largely unexplored. To address this gap, we introduce the Secure Agentic Genomic Evaluator (SAGE), an agentic framework for auditing the adversarial vulnerabilities of GFMs. SAGE functions through an interpretable and automated risk auditing loop. It injects soft prompt perturbations, monitors model behavior across training checkpoints, computes risk metrics such as AUROC and AUPR, and generates structured reports with large language model-based narrative explanations. This agentic process enables continuous evaluation of embedding-space robustness without modifying the underlying model. Using SAGE, we find that even state-of-the-art GFMs like ESM2 are sensitive to targeted soft prompt attacks, resulting in measurable performance degradation. These findings reveal critical and previously hidden vulnerabilities in genomic foundation models, showing the importance of agentic risk auditing in securing biomedical applications such as clinical variant interpretation.
Authors: Nalin Arora, Aviral Chauhan, Siddhant Rana, Mahansh Aditya, Sumit Bhagat, Aditya Kumar, Akash Kumar, Akanksh Semar, Ayush Vikram Singh, Ganesh Bagler
Abstract: Ultra-processed foods are increasingly linked to health issues like obesity, cardiovascular disease, type 2 diabetes, and mental health disorders due to poor nutritional quality. This first-of-its-kind study at such a scale uses machine learning to classify food processing levels (NOVA) based on the Open Food Facts dataset of over 900,000 products. Models including LightGBM, Random Forest, and CatBoost were trained on nutrient concentration data. LightGBM performed best, achieving 80-85% accuracy across different nutrient panels and effectively distinguishing minimally from ultra-processed foods. Exploratory analysis revealed strong associations between higher NOVA classes and lower Nutri-Scores, indicating poorer nutritional quality. Products in NOVA 3 and 4 also had higher carbon footprints and lower Eco-Scores, suggesting greater environmental impact. Allergen analysis identified gluten and milk as common in ultra-processed items, posing risks to sensitive individuals. Categories like Cakes and Snacks were dominant in higher NOVA classes, which also had more additives, highlighting the role of ingredient modification. This study, leveraging the largest dataset of NOVA-labeled products, emphasizes the health, environmental, and allergenic implications of food processing and showcases machine learning's value in scalable classification. A user-friendly web tool is available for NOVA prediction using nutrient data: https://cosylab.iiitd.edu.in/foodlabel/.
Authors: Sandeep Neela
Abstract: Financial crises emerge when structural vulnerabilities accumulate across sectors, markets, and investor behavior. Predicting these systemic transitions is challenging because they arise from evolving interactions between market participants, not isolated price movements alone. We present Systemic Risk Radar (SRR), a framework that models financial markets as multi-layer graphs to detect early signs of systemic fragility and crash-regime transitions. We evaluate SRR across three major crises: the Dot-com crash, the Global Financial Crisis, and the COVID-19 shock. Our experiments compare snapshot GNNs, a simplified temporal GNN prototype, and standard baselines (logistic regression and Random Forest). Results show that structural network information provides useful early-warning signals compared to feature-based models alone. This correlation-based instantiation of SRR demonstrates that graph-derived features capture meaningful changes in market structure during stress events. The findings motivate extending SRR with additional graph layers (sector/factor exposure, sentiment) and more expressive temporal architectures (LSTM/GRU or Transformer encoders) to better handle diverse crisis types.
Authors: Keisuke Toyama, Zhi Zhong, Akira Takahashi, Shusuke Takahashi, Yuki Mitsufuji
Abstract: In music information retrieval (MIR) research, the use of pretrained foundational audio encoders (FAEs) has recently become a trend. FAEs pretrained on large amounts of music and audio data have been shown to improve performance on MIR tasks such as music tagging and automatic music transcription. However, their use for music structure analysis (MSA) remains underexplored. Although many open-source FAE models are available, only a small subset has been examined for MSA, and the impact of factors such as learning methods, training data, and model context length on MSA performance remains unclear. In this study, we conduct comprehensive experiments on 11 types of FAEs to investigate how these factors affect MSA performance. Our results demonstrate that FAEs using selfsupervised learning with masked language modeling on music data are particularly effective for MSA. These findings pave the way for future research in MSA.
Authors: Xiao Liang, Yuxuan An, Di Wang, Jiawei Hu, Zhicheng Jiao, Bin Jing, Quan Wang
Abstract: Medical Vision-Language Models (VLMs) are prone to hallucinations, compromising clinical reliability. While reinforcement learning methods like Group Relative Policy Optimization (GRPO) offer a low-cost alignment solution, their reliance on sparse, outcome-based rewards inadvertently encourages models to "overthink" -- generating verbose, convoluted, and unverifiable Chain-of-Thought reasoning to justify answers. This focus on outcomes obscures factual errors and poses significant safety risks. To address this, we propose CheXPO-v2, a novel alignment framework that shifts from outcome to process supervision. Our core innovation is a Knowledge Graph Consistency Reward mechanism driven by Entity-Relation Matching. By explicitly parsing reasoning steps into structured "Disease, Relation, Anatomy" triplets, we provide fine-grained supervision that penalizes incoherent logic and hallucinations at the atomic level. Integrating this with a hard-example mining strategy, our approach significantly outperforms GRPO and state-of-the-art models on benchmarks like MIMIC-CXR-VQA. Crucially, CheXPO-v2 achieves new state-of-the-art accuracy using only 5k samples, demonstrating exceptional data efficiency while producing clinically sound and verifiable reasoning. The project source code is publicly available at: https://github.com/ecoxial2007/CheX-Phi4MM.
Authors: Deriyan Senjaya, Stephen Ekaputra Limantoro
Abstract: Understanding atomic structures is crucial, yet amorphous materials remain challenging due to their irregular and non-periodic nature. The wavelet-transform radial distribution function (WT-RDF) offers a physics-based framework for analyzing amorphous structures, reliably predicting the first and second RDF peaks and overall curve trends in both binary Ge 0.25 Se 0.75 and ternary Ag x(Ge 0.25 Se 0.75)100-x (x=5,10,15,20,25) systems. Despite these strengths, WT-RDF shows limitations in amplitude accuracy, which affects quantitative analyses such as coordination numbers. This study addresses the issue by optimizing WT-RDF parameters using a machine learning approach, producing the enhanced WT-RDF+ framework. WT-RDF+ improves the precision of peak predictions and outperforms benchmark ML models, including RBF and LSTM, even when trained on only 25 percent of the binary dataset. These results demonstrate that WT-RDF+ is a robust and reliable model for structural characterization of amorphous materials, particularly Ge-Se systems, and support the efficient design and development of phase-change thin films for next-generation electronic devices and components.
Authors: Madhava Gaikwad
Abstract: Large language models are exposed to risks of extraction, distillation, and unauthorized fine-tuning. Existing defenses use watermarking or monitoring, but these act after leakage. We design AlignDP, a hybrid privacy lock that blocks knowledge transfer at the data interface. The key idea is to separate rare and non-rare fields. Rare fields are shielded by PAC indistinguishability, giving effective zero-epsilon local DP. Non-rare fields are privatized with RAPPOR, giving unbiased frequency estimates under local DP. A global aggregator enforces composition and budget. This two-tier design hides rare events and adds controlled noise to frequent events. We prove limits of PAC extension to global aggregation, give bounds for RAPPOR estimates, and analyze utility trade-off. A toy simulation confirms feasibility: rare categories remain hidden, frequent categories are recovered with small error.
Authors: Baolei Zhang, Minghong Fang, Zhuqing Liu, Biao Yi, Peizhao Zhou, Yuan Wang, Tong Li, Zheli Liu
Abstract: Federated Learning (FL) allows multiple clients to collaboratively train a model without sharing their private data. However, FL is vulnerable to Byzantine attacks, where adversaries manipulate client models to compromise the federated model, and privacy inference attacks, where adversaries exploit client models to infer private data. Existing defenses against both backdoor and privacy inference attacks introduce significant computational and communication overhead, creating a gap between theory and practice. To address this, we propose ABBR, a practical framework for Byzantine-robust and privacy-preserving FL. We are the first to utilize dimensionality reduction to speed up the private computation of complex filtering rules in privacy-preserving FL. Additionally, we analyze the accuracy loss of vector-wise filtering in low-dimensional space and introduce an adaptive tuning strategy to minimize the impact of malicious models that bypass filtering on the global model. We implement ABBR with state-of-the-art Byzantine-robust aggregation rules and evaluate it on public datasets, showing that it runs significantly faster, has minimal communication overhead, and maintains nearly the same Byzantine-resilience as the baselines.
Authors: Abhivansh Gupta
Abstract: As LLM-based agents grow more autonomous and multi-modal, ensuring they remain controllable, auditable, and faithful to deployer intent becomes critical. Prior benchmarks measured the propensity for misaligned behavior and showed that agent personalities and tool access significantly influence misalignment. Building on these insights, we propose a Verifiability-First architecture that (1) integrates run-time attestations of agent actions using cryptographic and symbolic methods, (2) embeds lightweight Audit Agents that continuously verify intent versus behavior using constrained reasoning, and (3) enforces challenge-response attestation protocols for high-risk operations. We introduce OPERA (Observability, Provable Execution, Red-team, Attestation), a benchmark suite and evaluation protocol designed to measure (i) detectability of misalignment, (ii) time to detection under stealthy strategies, and (iii) resilience of verifiability mechanisms to adversarial prompt and persona injection. Our approach shifts the evaluation focus from how likely misalignment is to how quickly and reliably misalignment can be detected and remediated.
Authors: Saeed Ebrahimi, Weijie Jiang, Jaewon Yang, Olafur Gudmundsson, Yucheng Tu, Huizhong Duan
Abstract: Pinterest is a leading visual discovery platform where recommender systems (RecSys) are key to delivering relevant, engaging, and fresh content to our users. In this paper, we study the problem of improving RecSys model predictions for cold-start (CS) items, which appear infrequently in the training data. Although this problem is well-studied in academia, few studies have addressed its root causes effectively at the scale of a platform like Pinterest. By investigating live traffic data, we identified several challenges of the CS problem and developed a corresponding solution for each: First, industrial-scale RecSys models must operate under tight computational constraints. Since CS items are a minority, any related improvements must be highly cost-efficient. To address this, our solutions were designed to be lightweight, collectively increasing the total parameters by only 5%. Second, CS items are represented only by non-historical (e.g., content or attribute) features, which models often treat as less important. To elevate their significance, we introduce a residual connection for the non-historical features. Third, CS items tend to receive lower prediction scores compared to non-CS items, reducing their likelihood of being surfaced. We mitigate this by incorporating a score regularization term into the model. Fourth, the labels associated with CS items are sparse, making it difficult for the model to learn from them. We apply the manifold mixup technique to address this data sparsity. Implemented together, our methods increased fresh content engagement at Pinterest by 10% without negatively impacting overall engagement and cost, and have been deployed to serve over 570 million users on Pinterest.
Authors: Ioannis Stylianou, Achintya kr. Sarkar, Nauman Dawalatabad, James Glass, Zheng-Hua Tan
Abstract: Robust Voice Activity Detection (VAD) remains a challenging task, especially under noisy, diverse, and unseen acoustic conditions. Beyond algorithmic development, a key limitation in advancing VAD research is the lack of large-scale, systematically controlled, and publicly available datasets. To address this, we introduce LibriVAD - a scalable open-source dataset derived from LibriSpeech and augmented with diverse real-world and synthetic noise sources. LibriVAD enables systematic control over speech-to-noise ratio, silence-to-speech ratio (SSR), and noise diversity, and is released in three sizes (15 GB, 150 GB, and 1.5 TB) with two variants (LibriVAD-NonConcat and LibriVAD-Concat) to support different experimental setups. We benchmark multiple feature-model combinations, including waveform, Mel-Frequency Cepstral Coefficients (MFCC), and Gammatone filter bank cepstral coefficients, and introduce the Vision Transformer (ViT) architecture for VAD. Our experiments show that ViT with MFCC features consistently outperforms established VAD models such as boosted deep neural network and convolutional long short-term memory deep neural network across seen, unseen, and out-of-distribution (OOD) conditions, including evaluation on the real-world VOiCES dataset. We further analyze the impact of dataset size and SSR on model generalization, experimentally showing that scaling up dataset size and balancing SSR noticeably and consistently enhance VAD performance under OOD conditions. All datasets, trained models, and code are publicly released to foster reproducibility and accelerate progress in VAD research.
Authors: Carter H. Nakamoto, Lucia Lushi Chen, Agata Foryciarz, Sherri Rose
Abstract: Fair regression methods have the potential to mitigate societal bias concerns in health care, but there has been little work on penalized fair regression when multiple groups experience such bias. We propose a general regression framework that addresses this gap with unfairness penalties for multiple groups. Our approach is demonstrated for binary outcomes with true positive rate disparity penalties. It can be efficiently implemented through reduction to a cost-sensitive classification problem. We additionally introduce novel score functions for automatically selecting penalty weights. Our penalized fair regression methods are empirically studied in simulations, where they achieve a fairness-accuracy frontier beyond that of existing comparison methods. Finally, we apply these methods to a national multi-site primary care study of chronic kidney disease to develop a fair classifier for end-stage renal disease. There we find substantial improvements in fairness for multiple race and ethnicity groups who experience societal bias in the health care system without any appreciable loss in overall fit.
Authors: Jikai Jin, Vasilis Syrgkanis
Abstract: The design of efficient nonparametric estimators has long been a central problem in statistics, machine learning, and decision making. Classical optimal procedures often rely on strong structural assumptions, which can be misspecified in practice and complicate deployment. This limitation has sparked growing interest in structure-agnostic approaches -- methods that debias black-box nuisance estimates without imposing structural priors. Understanding the fundamental limits of these methods is therefore crucial. This paper provides a systematic investigation of the optimal error rates achievable by structure-agnostic estimators. We first show that, for estimating the average treatment effect (ATE), a central parameter in causal inference, doubly robust learning attains optimal structure-agnostic error rates. We then extend our analysis to a general class of functionals that depend on unknown nuisance functions and establish the structure-agnostic optimality of debiased/double machine learning (DML). We distinguish two regimes -- one where double robustness is attainable and one where it is not -- leading to different optimal rates for first-order debiasing, and show that DML is optimal in both regimes. Finally, we instantiate our general lower bounds by deriving explicit optimal rates that recover existing results and extend to additional estimands of interest. Our results provide theoretical validation for widely used first-order debiasing methods and guidance for practitioners seeking optimal approaches in the absence of structural assumptions. This paper generalizes and subsumes the ATE lower bound established in \citet{jin2024structure} by the same authors.
Authors: Yu-Pin Hsu, Yi-Hsuan Tseng
Abstract: This paper investigates an information update system in which a mobile device monitors a physical process and sends status updates to an access point (AP). A fundamental trade-off arises between the timeliness of the information maintained at the AP and the update cost incurred at the device. To address this trade-off, we propose an online algorithm that determines when to transmit updates using only available observations. The proposed algorithm asymptotically achieves the optimal competitive ratio against an adversary that can simultaneously manipulate multiple sources of uncertainty, including the operation duration, the information staleness, the update cost, and the availability of update opportunities. Furthermore, by incorporating machine learning (ML) advice of unknown reliability into the design, we develop an ML-augmented algorithm that asymptotically attains the optimal consistency-robustness trade-off, even when the adversary can additionally corrupt the ML advice. The optimal competitive ratio scales linearly with the range of update costs, but is unaffected by other uncertainties. Moreover, an optimal competitive online algorithm exhibits a threshold-like response to the ML advice: it either fully trusts or completely ignores the ML advice, as partially trusting the advice cannot improve the consistency without severely degrading the robustness. Extensive simulations in stochastic settings further validate the theoretical findings in the adversarial environment.
Authors: Lilin Wang, Lucas Ramalho, Alan Celestino, Phuc Anthony Pham, Yu Liu, Umang Kumar Sinha, Andres Portillo, Onassis Osunwa, Gabriel Maduekwe
Abstract: Benchmarks like SWE-bench have standardized the evaluation of Large Language Models (LLMs) on repository-level software engineering tasks. However, these efforts remain limited by manual curation, static datasets, and a focus on Python-based bug fixes. We introduce SWE-Bench++, an automated framework that generates repository-level coding tasks from open-source GitHub projects. Unlike synthetic approaches, our pipeline harvests live pull requests to cover both bug fixes and feature requests across 11 languages. SWE-Bench++ turns GitHub pull requests (PRs) into reproducible, execution-based tasks via four stages: programmatic sourcing, environment synthesis, test oracle extraction, and quality assurance. A final hint-guided trajectory synthesis step converts instances that strong models fail on into training trajectories. Our initial benchmark consists of 11,133 instances from 3,971 repositories across 11 languages. On a subset of 1,782 instances of this benchmark, today's strongest models perform as follows: claude-sonnet-4.5 achieves 36.20% pass@10, gpt-5-2025-08-07 34.57%, gemini/gemini-2.5-pro 24.92%, and gpt-4o 16.89%. We further demonstrate the utility of our dataset by showing that fine-tuning on SWE-Bench++ instances yields measurable improvements on the SWE-bench Multilingual benchmark. SWE-Bench++ provides a scalable, multilingual benchmark for evaluating and improving repository-level code generation.
Authors: Xiaosi Gu, Ayaka Sakata, Tomoyuki Obuchi
Abstract: We consider sparse signal reconstruction via minimization of the smoothly clipped absolute deviation (SCAD) penalty, and develop one-step replica-symmetry-breaking (1RSB) extensions of approximate message passing (AMP), termed 1RSB-AMP. Starting from the 1RSB formulation of belief propagation, we derive explicit update rules of 1RSB-AMP together with the corresponding state evolution (1RSB-SE) equations. A detailed comparison shows that 1RSB-AMP and 1RSB-SE agree remarkably well at the macroscopic level, even in parameter regions where replica-symmetric (RS) AMP, termed RS-AMP, diverges and where the 1RSB description itself is not expected to be thermodynamically exact. Fixed-point analysis of 1RSB-SE reveals a phase diagram consisting of success, failure, and diverging phases, as in the RS case. However, the diverging-region boundary now depends on the Parisi parameter due to the 1RSB ansatz, and we propose a new criterion -- minimizing the size of the diverging region -- rather than the conventional zero-complexity condition, to determine its value. Combining this criterion with the nonconvexity-control (NCC) protocol proposed in a previous RS study improves the algorithmic limit of perfect reconstruction compared with RS-AMP. Numerical solutions of 1RSB-SE and experiments with 1RSB-AMP confirm that this improved limit is achieved in practice, though the gain is modest and remains slightly inferior to the Bayes-optimal threshold. We also report the behavior of thermodynamic quantities -- overlaps, free entropy, complexity, and the non-self-averaging susceptibility -- that characterize the 1RSB phase in this problem.
Authors: Jon Muhovi\v{c}, Janez Per\v{s}
Abstract: Unmanned surface vehicles can encounter a number of varied visual circumstances during operation, some of which can be very difficult to interpret. While most cases can be solved only using color camera images, some weather and lighting conditions require additional information. To expand the available maritime data, we present a novel multimodal maritime dataset MULTIAQUA (Multimodal Aquatic Dataset). Our dataset contains synchronized, calibrated and annotated data captured by sensors of different modalities, such as RGB, thermal, IR, LIDAR, etc. The dataset is aimed at developing supervised methods that can extract useful information from these modalities in order to provide a high quality of scene interpretation regardless of potentially poor visibility conditions. To illustrate the benefits of the proposed dataset, we evaluate several multimodal methods on our difficult nighttime test set. We present training approaches that enable multimodal methods to be trained in a more robust way, thus enabling them to retain reliable performance even in near-complete darkness. Our approach allows for training a robust deep neural network only using daytime images, thus significantly simplifying data acquisition, annotation, and the training process.
Authors: Emmanuel Charleson Dapaah, Jens Grabowski
Abstract: Software Defect Prediction (SDP) models are central to proactive software quality assurance, yet their effectiveness is often constrained by the quality of available datasets. Prior research has typically examined single issues such as class imbalance or feature irrelevance in isolation, overlooking that real-world data problems frequently co-occur and interact. This study presents, to our knowledge, the first large-scale empirical analysis in SDP that simultaneously examines five co-occurring data quality issues (class imbalance, class overlap, irrelevant features, attribute noise, and outliers) across 374 datasets and five classifiers. We employ Explainable Boosting Machines together with stratified interaction analysis to quantify both direct and conditional effects under default hyperparameter settings, reflecting practical baseline usage. Our results show that co-occurrence is nearly universal: even the least frequent issue (attribute noise) appears alongside others in more than 93% of datasets. Irrelevant features and imbalance are nearly ubiquitous, while class overlap is the most consistently harmful issue. We identify stable tipping points around 0.20 for class overlap, 0.65-0.70 for imbalance, and 0.94 for irrelevance, beyond which most models begin to degrade. We also uncover counterintuitive patterns, such as outliers improving performance when irrelevant features are low, underscoring the importance of context-aware evaluation. Finally, we expose a performance-robustness trade-off: no single learner dominates under all conditions. By jointly analyzing prevalence, co-occurrence, thresholds, and conditional effects, our study directly addresses a persistent gap in SDP research. Hence, moving beyond isolated analyses to provide a holistic, data-aware understanding of how quality issues shape model performance in real-world settings.
Authors: Olivier Jeunen, Schaun Wheeler
Abstract: Marketing and product personalisation provide a prominent and visible use-case for the application of Information Retrieval methods across several business domains. Recently, agentic approaches to these problems have been gaining traction. This work evaluates the behavioural and retention effects of agentic personalisation on a financial service application's customer communication system during a 2025 national tax filing period. Through a two month-long randomised controlled trial, we compare an agentic messaging approach against a business-as-usual (BAU) rule-based campaign system, focusing on two primary outcomes: unsubscribe behaviour and conversion timing. Empirical results show that agent-led messaging reduced unsubscribe events by 21\% ($\pm 0.01$) relative to BAU and increased early filing behaviour in the weeks preceding the national deadline. These findings demonstrate how adaptive, user-level decision-making systems can modulate engagement intensity whilst improving long-term retention indicators.
Authors: Irched Chafaa, Giacomo Bacci, Luca Sanguinetti
Abstract: Optimal AP clustering and power allocation are critical in user-centric cell-free massive MIMO systems. Existing deep learning models lack flexibility to handle dynamic network configurations. Furthermore, many approaches overlook pilot contamination and suffer from high computational complexity. In this paper, we propose a lightweight transformer model that overcomes these limitations by jointly predicting AP clusters and powers solely from spatial coordinates of user devices and AP. Our model is architecture-agnostic to users load, handles both clustering and power allocation without channel estimation overhead, and eliminates pilot contamination by assigning users to AP within a pilot reuse constraint. We also incorporate a customized linear attention mechanism to capture user-AP interactions efficiently and enable linear scalability with respect to the number of users. Numerical results confirm the model's effectiveness in maximizing the minimum spectral efficiency and providing near-optimal performance while ensuring adaptability and scalability in dynamic scenarios.
Authors: Dennis Gross, J{\o}rn Eirik Betten, Helge Spieker
Abstract: The Rashomon effect describes the phenomenon where multiple models trained on the same data produce identical predictions while differing in which features they rely on internally. This effect has been studied extensively in classification tasks, but not in sequential decision-making, where an agent learns a policy to achieve an objective by taking actions in an environment. In this paper, we translate the Rashomon effect to sequential decision-making. We define it as multiple policies that exhibit identical behavior, visiting the same states and selecting the same actions, while differing in their internal structure, such as feature attributions. Verifying identical behavior in sequential decision-making differs from classification. In classification, predictions can be directly compared to ground-truth labels. In sequential decision-making with stochastic transitions, the same policy may succeed or fail on any single trajectory due to randomness. We address this using formal verification methods that construct and compare the complete probabilistic behavior of each policy in the environment. Our experiments demonstrate that the Rashomon effect exists in sequential decision-making. We further show that ensembles constructed from the Rashomon set exhibit greater robustness to distribution shifts than individual policies. Additionally, permissive policies derived from the Rashomon set reduce computational requirements for verification while maintaining optimal performance.
Authors: Atharva Awari, Nicolas Gillis, Arnaud Vandaele
Abstract: We present an algorithm based on the alternating direction method of multipliers (ADMM) for solving nonlinear matrix decompositions (NMD). Given an input matrix $X \in \mathbb{R}^{m \times n}$ and a factorization rank $r \ll \min(m, n)$, NMD seeks matrices $W \in \mathbb{R}^{m \times r}$ and $H \in \mathbb{R}^{r \times n}$ such that $X \approx f(WH)$, where $f$ is an element-wise nonlinear function. We evaluate our method on several representative nonlinear models: the rectified linear unit activation $f(x) = \max(0, x)$, suitable for nonnegative sparse data approximation, the component-wise square $f(x) = x^2$, applicable to probabilistic circuit representation, and the MinMax transform $f(x) = \min(b, \max(a, x))$, relevant for recommender systems. The proposed framework flexibly supports diverse loss functions, including least squares, $\ell_1$ norm, and the Kullback-Leibler divergence, and can be readily extended to other nonlinearities and metrics. We illustrate the applicability, efficiency, and adaptability of the approach on real-world datasets, highlighting its potential for a broad range of applications.
Authors: Almustapha A. Wakili, Adamu Hussaini, Abubakar A. Musa, Woosub Jung, Wei Yu
Abstract: Brain tumor segmentation is critical in diagnosis and treatment planning for the disease. Yet, current deep learning methods rely on centralized data collection, which raises privacy concerns and limits generalization across diverse institutions. In this paper, we propose TwinSegNet, which is a privacy-preserving federated learning framework that integrates a hybrid ViT-UNet model with personalized digital twins for accurate and real-time brain tumor segmentation. Our architecture combines convolutional encoders with Vision Transformer bottlenecks to capture local and global context. Each institution fine-tunes the global model of private data to form its digital twin. Evaluated on nine heterogeneous MRI datasets, including BraTS 2019-2021 and custom tumor collections, TwinSegNet achieves high Dice scores (up to 0.90%) and sensitivity/specificity exceeding 90%, demonstrating robustness across non-independent and identically distributed (IID) client distributions. Comparative results against centralized models such as TumorVisNet highlight TwinSegNet's effectiveness in preserving privacy without sacrificing performance. Our approach enables scalable, personalized segmentation for multi-institutional clinical settings while adhering to strict data confidentiality requirements.
Authors: Mahsa Lavaei, Zahra Abadi, Salar Beigzad, Alireza Maleki
Abstract: Medical image classification is a critical task in healthcare, enabling accurate and timely diagnosis. However, deploying deep learning models on resource-constrained edge devices presents significant challenges due to computational and memory limitations. This research investigates a resource-efficient approach to medical image classification by employing model quantization techniques. Quantization reduces the precision of model parameters and activations, significantly lowering computational overhead and memory requirements without sacrificing classification accuracy. The study focuses on the optimization of quantization-aware training (QAT) and post-training quantization (PTQ) methods tailored for edge devices, analyzing their impact on model performance across medical imaging datasets. Experimental results demonstrate that quantized models achieve substantial reductions in model size and inference latency, enabling real-time processing on edge hardware while maintaining clinically acceptable diagnostic accuracy. This work provides a practical pathway for deploying AI-driven medical diagnostics in remote and resource-limited settings, enhancing the accessibility and scalability of healthcare technologies.
Authors: Siemen Brussee, Pieter A. Valkema, Jurre A. J. Weijer, Thom Doeleman, Anne M. R. Schrader, Jesper Kers
Abstract: We introduce PathBench-MIL, an open-source AutoML and benchmarking framework for multiple instance learning (MIL) in histopathology. The system automates end-to-end MIL pipeline construction, including preprocessing, feature extraction, and MIL-aggregation, and provides reproducible benchmarking of dozens of MIL models and feature extractors. PathBench-MIL integrates visualization tooling, a unified configuration system, and modular extensibility, enabling rapid experimentation and standardization across datasets and tasks. PathBench-MIL is publicly available at https://github.com/Sbrussee/PathBench-MIL
Authors: Christian Lagemann, Sajeda Mokbel, Miro Gondrum, Mario R\"uttgers, Jared Callaham, Ludger Paehler, Samuel Ahnert, Nicholas Zolman, Kai Lagemann, Nikolaus Adams, Matthias Meinke, Wolfgang Schr\"oder, Jean-Christophe Loiseau, Esther Lagemann, Steven L. Brunton
Abstract: Modeling and controlling fluid flows is critical for several fields of science and engineering, including transportation, energy, and medicine. Effective flow control can lead to, e.g., lift increase, drag reduction, mixing enhancement, and noise reduction. However, controlling a fluid faces several significant challenges, including high-dimensional, nonlinear, and multiscale interactions in space and time. Reinforcement learning (RL) has recently shown great success in complex domains, such as robotics and protein folding, but its application to flow control is hindered by a lack of standardized benchmark platforms and the computational demands of fluid simulations. To address these challenges, we introduce HydroGym, a solver-independent RL platform for flow control research. HydroGym integrates sophisticated flow control benchmarks, scalable runtime infrastructure, and state-of-the-art RL algorithms. Our platform includes 42 validated environments spanning from canonical laminar flows to complex three-dimensional turbulent scenarios, validated over a wide range of Reynolds numbers. We provide non-differentiable solvers for traditional RL and differentiable solvers that dramatically improve sample efficiency through gradient-enhanced optimization. Comprehensive evaluation reveals that RL agents consistently discover robust control principles across configurations, such as boundary layer manipulation, acoustic feedback disruption, and wake reorganization. Transfer learning studies demonstrate that controllers learned at one Reynolds number or geometry adapt efficiently to new conditions, requiring approximately 50% fewer training episodes. The HydroGym platform is highly extensible and scalable, providing a framework for researchers in fluid dynamics, machine learning, and control to add environments, surrogate models, and control algorithms to advance science and technology.
Authors: Sujal Chondhekar, Vasanth Murukuri, Rushabh Vasani, Sanika Goyal, Rajshree Badami, Anushree Rana, Sanjana SN, Karthik Pandia, Sulabh Katiyar, Neha Jagadeesh, Sankalp Gulati
Abstract: Speech enhancement methods are commonly believed to improve the performance of automatic speech recognition (ASR) in noisy environments. However, the effectiveness of these techniques cannot be taken for granted in the case of modern large-scale ASR models trained on diverse, noisy data. We present a systematic evaluation of MetricGAN-plus-voicebank denoising on four state-of-the-art ASR systems: OpenAI Whisper, NVIDIA Parakeet, Google Gemini Flash 2.0, Parrotlet-a using 500 medical speech recordings under nine noise conditions. ASR performance is measured using semantic WER (semWER), a normalized word error rate (WER) metric accounting for domain-specific normalizations. Our results reveal a counterintuitive finding: speech enhancement preprocessing degrades ASR performance across all noise conditions and models. Original noisy audio achieves lower semWER than enhanced audio in all 40 tested configurations (4 models x 10 conditions), with degradations ranging from 1.1% to 46.6% absolute semWER increase. These findings suggest that modern ASR models possess sufficient internal noise robustness and that traditional speech enhancement may remove acoustic features critical for ASR. For practitioners deploying medical scribe systems in noisy clinical environments, our results indicate that preprocessing audio with noise reduction techniques might not just be computationally wasteful but also be potentially harmful to the transcription accuracy.
Authors: Lingxiao Zhao, Haoran Zhou, Yuezhi Che, Dazhao Cheng
Abstract: Multimodal large language models (MLLMs) extend LLMs with visual understanding through a three-stage pipeline: multimodal preprocessing, vision encoding, and LLM inference. While these stages enhance capability, they introduce significant system bottlenecks. First, multimodal preprocessing-especially video decoding-often dominates Time-to-First-Token (TTFT). Most systems rely on CPU-based decoding, which severely limits throughput, while existing GPU-based approaches prioritize throughput-oriented parallelism and fail to meet the latency-sensitive requirements of MLLM inference. Second, the vision encoder is a standalone, compute-intensive stage that produces visual embeddings and cannot be co-batched with LLM prefill or decoding. This heterogeneity forces inter-stage blocking and increases token-generation latency. Even when deployed on separate GPUs, these stages underutilize available compute and memory resources, reducing overall utilization and constraining system throughput. To address these challenges, we present FlashCodec and UnifiedServe, two complementary designs that jointly optimize the end-to-end MLLM pipeline. FlashCodec accelerates the multimodal preprocessing stage through collaborative multi-GPU video decoding, reducing decoding latency while preserving high throughput. UnifiedServe optimizes the vision-to-text and inference stages using a logically decoupled their execution to eliminate inter-stage blocking, yet physically sharing GPU resources to maximize GPU system utilization. By carefully orchestrating execution across stages and minimizing interference, UnifiedServe Together, our proposed framework forms an end-to-end optimized stack that can serve up to 3.0$\times$ more requests or enforce 1.5$\times$ tighter SLOs, while achieving up to 4.4$\times$ higher throughput compared to state-of-the-art systems.
Authors: N. A. Adarsh Pritam, Jeba Shiney O, Sanyam Jain
Abstract: This work introduces SkinGenBench, a systematic biomedical imaging benchmark that investigates how preprocessing complexity interacts with generative model choice for synthetic dermoscopic image augmentation and downstream melanoma diagnosis. Using a curated dataset of 14,116 dermoscopic images from HAM10000 and MILK10K across five lesion classes, we evaluate the two representative generative paradigms: StyleGAN2-ADA and Denoising Diffusion Probabilistic Models (DDPMs) under basic geometric augmentation and advanced artifact removal pipelines. Synthetic melanoma images are assessed using established perceptual and distributional metrics (FID, KID, IS), feature space analysis, and their impact on diagnostic performance across five downstream classifiers. Experimental results demonstrate that generative architecture choice has a stronger influence on both image fidelity and diagnostic utility than preprocessing complexity. StyleGAN2-ADA consistently produced synthetic images more closely aligned with real data distributions, achieving the lowest FID (~65.5) and KID (~0.05), while diffusion models generated higher variance samples at the cost of reduces perceptual fidelity and class anchoring. Advanced artifact removal yielded only marginal improvements in generative metrics and provided limited downstream diagnostic gains, suggesting possible suppression of clinically relevant texture cues. In contrast, synthetic data augmentation substantially improved melanoma detection with 8-15% absolute gains in melanoma F1-score, and ViT-B/16 achieving F1~0.88 and ROC-AUC~0.98, representing an improvement of approximately 14% over non-augmented baselines. Our code can be found at https://github.com/adarsh-crafts/SkinGenBench
Authors: Tosin Ige, Christopher Kiekintveld, Aritran Piplai, Asif Rahman, Olukunle Kolade, Sasidhar Kunapuli
Abstract: Out of distribution (OOD) detection remains a critical challenge in malware classification due to the substantial intra family variability introduced by polymorphic and metamorphic malware variants. Most existing deep learning based malware detectors rely on closed world assumptions and fail to adequately model this intra class variation, resulting in degraded performance when confronted with previously unseen malware families. This paper presents MADOOD, a novel two stage, cluster driven deep learning framework for robust OOD malware detection and classification. In the first stage, malware family embeddings are modeled using class conditional spherical decision boundaries derived from Gaussian Discriminant Analysis (GDA), enabling statistically grounded separation of indistribution and OOD samples without requiring OOD data during training. Z score based distance analysis across multiple class centroids is employed to reliably identify anomalous samples in the latent space. In the second stage, a deep neural network integrates cluster based predictions, refined embeddings, and supervised classifier outputs to enhance final classification accuracy. Extensive evaluations on benchmark malware datasets comprising 25 known families and multiple novel OOD variants demonstrate that MADOOD significantly outperforms state of the art OOD detection methods, achieving an AUC of up to 0.911 on unseen malware families. The proposed framework provides a scalable, interpretable, and statistically principled solution for real world malware detection and anomaly identification in evolving cybersecurity environments.
Authors: Menna Elgabry, Ali Hamdi
Abstract: This paper introduces a confidence-weighted, credibility-aware ensemble framework for text-based emotion detection, inspired by Condorcet's Jury Theorem (CJT). Unlike conventional ensembles that often rely on homogeneous architectures, our approach combines architecturally diverse small transformer-based large language models (sLLMs) - BERT, RoBERTa, DistilBERT, DeBERTa, and ELECTRA, each fully fine-tuned for emotion classification. To preserve error diversity, we minimize parameter convergence while taking advantage of the unique biases of each model. A dual-weighted voting mechanism integrates both global credibility (validation F1 score) and local confidence (instance-level probability) to dynamically weight model contributions. Experiments on the DAIR-AI dataset demonstrate that our credibility-confidence ensemble achieves a macro F1 score of 93.5 percent, surpassing state-of-the-art benchmarks and significantly outperforming large-scale LLMs, including Falcon, Mistral, Qwen, and Phi, even after task-specific Low-Rank Adaptation (LoRA). With only 595M parameters in total, our small LLMs ensemble proves more parameter-efficient and robust than models up to 7B parameters, establishing that carefully designed ensembles of small, fine-tuned models can outperform much larger LLMs in specialized natural language processing (NLP) tasks such as emotion detection.
Authors: Madhav R. Muthyala, Farshud Sorourifar, Tianhong Tan, You Peng, Joel A. Paulson
Abstract: Designing molecules that must satisfy multiple, often conflicting objectives is a central challenge in molecular discovery. The enormous size of chemical space and the cost of high-fidelity simulations have driven the development of machine learning-guided strategies for accelerating design with limited data. Among these, Bayesian optimization (BO) offers a principled framework for sample-efficient search, while generative models provide a mechanism to propose novel, diverse candidates beyond fixed libraries. However, existing methods that couple the two often rely on continuous latent spaces, which introduces both architectural entanglement and scalability challenges. This work introduces an alternative, modular "generate-then-optimize" framework for de novo multi-objective molecular design/discovery. At each iteration, a generative model is used to construct a large, diverse pool of candidate molecules, after which a novel acquisition function, qPMHI (multi-point Probability of Maximum Hypervolume Improvement), is used to optimally select a batch of candidates most likely to induce the largest Pareto front expansion. The key insight is that qPMHI decomposes additively, enabling exact, scalable batch selection via only simple ranking of probabilities that can be easily estimated with Monte Carlo sampling. We benchmark the framework against state-of-the-art latent-space and discrete molecular optimization methods, demonstrating significant improvements across synthetic benchmarks and application-driven tasks. Specifically, in a case study related to sustainable energy storage, we show that our approach quickly uncovers novel, diverse, and high-performing organic (quinone-based) cathode materials for aqueous redox flow battery applications.
Authors: Jo\~ao Marcos Cavalcanti de Albuquerque Neto, Gustavo Castro do Amaral, Guilherme Penello Tempor\~ao
Abstract: Use cases for emerging quantum computing platforms become economically relevant as the efficiency of processing and availability of quantum computers increase. We assess the performance of Restricted Boltzmann Machines (RBM) assisted by quantum computing, running on real quantum hardware and simulators, using a real dataset containing 145 million transactions provided by Stone, a leading Brazilian fintech, for credit card fraud detection. The results suggest that the quantum-assisted RBM method is able to achieve superior performance in most figures of merit in comparison to classical approaches, even using current noisy quantum annealers. Our study paves the way for implementing quantum-assisted RBMs for general fault detection in financial systems.
Authors: Yao Feng, Chendong Xiang, Xinyi Mao, Hengkai Tan, Zuyue Zhang, Shuhe Huang, Kaiwen Zheng, Haitian Liu, Hang Su, Jun Zhu
Abstract: Robotic arm manipulation in data-scarce settings is a highly challenging task due to the complex embodiment dynamics and diverse contexts. Recent video-based approaches have shown great promise in capturing and transferring the temporal and physical interactions by pre-training on Internet-scale video data. However, such methods are often not optimized for the embodiment-specific closed-loop control, typically suffering from high latency and insufficient grounding. In this paper, we present Vidarc (Video Diffusion for Action Reasoning and Closed-loop Control), a novel autoregressive embodied video diffusion approach augmented by a masked inverse dynamics model. By grounding video predictions with action-relevant masks and incorporating real-time feedback through cached autoregressive generation, Vidarc achieves fast, accurate closed-loop control. Pre-trained on one million cross-embodiment episodes, Vidarc surpasses state-of-the-art baselines, achieving at least a 15% higher success rate in real-world deployment and a 91% reduction in latency. We also highlight its robust generalization and error correction capabilities across previously unseen robotic platforms.
Authors: Pegah Golchian, Marvin N. Wright
Abstract: In real data, missing values occur frequently, which affects the interpretation with interpretable machine learning (IML) methods. Recent work considers bias and shows that model explanations may differ between imputation methods, while ignoring additional imputation uncertainty and its influence on variance and confidence intervals. We therefore compare the effects of different imputation methods on the confidence interval coverage probabilities of the IML methods permutation feature importance, partial dependence plots and Shapley values. We show that single imputation leads to underestimation of variance and that, in most cases, only multiple imputation is close to nominal coverage.
Authors: Shengdu Chai, Chen Lin, Xinyang Dong, Yuqiang Li, Wanli Ouyang, Lei Wang, X. C. Xie
Abstract: The crystal structure of high-pressure solid hydrogen remains a fundamental open problem. Although the research frontier has mostly shifted toward ultra-high pressure phases above 400 GPa, we show that even the broken symmetry phase observed around 130~GPa requires revisiting due to its intricate coupling of electronic and nuclear degrees of freedom. Here, we develop a first principle quantum Monte Carlo framework based on a deep neural network wave function that treats both electrons and nuclei quantum mechanically within the constant pressure ensemble. Our calculations reveal an unreported ground-state structure candidate for the broken symmetry phase with $Cmcm$ space group symmetry, and we test its stability up to 96 atoms. The predicted structure quantitatively matches the experimental equation of state and X-ray diffraction patterns. Furthermore, our group-theoretical analysis shows that the $Cmcm$ structure is compatible with existing Raman and infrared spectroscopic data. Crucially, static density functional theory calculation reveals the $Cmcm$ structure as a dynamically unstable saddle point on the Born-Oppenheimer potential energy surface, demonstrating that a full quantum many-body treatment of the problem is necessary. These results shed new light on the phase diagram of high-pressure hydrogen and call for further experimental verifications.
Authors: Rahul Ravi, Ruizhe Li, Tarek Abdelfatah, Stephen Chan, Xin Chen
Abstract: Aim: This study investigates treatment response prediction to neoadjuvant chemotherapy (NACT) in breast cancer patients, using longitudinal contrast-enhanced magnetic resonance images (CE-MRI) and clinical data. The goal is to develop machine learning (ML) models to predict pathologic complete response (PCR binary classification) and 5-year relapse-free survival status (RFS binary classification). Method: The proposed framework includes tumour segmentation, image registration, feature extraction, and predictive modelling. Using the image registration method, MRI image features can be extracted and compared from the original tumour site at different time points, therefore monitoring the intratumor changes during NACT process. Four feature extractors, including one radiomics and three deep learning-based (MedicalNet, Segformer3D, SAM-Med3D) were implemented and compared. In combination with three feature selection methods and four ML models, predictive models are built and compared. Results: The proposed image registration-based feature extraction consistently improves the predictive models. In the PCR and RFS classification tasks logistic regression model trained on radiomic features performed the best with an AUC of 0.88 and classification accuracy of 0.85 for PCR classification, and AUC of 0.78 and classification accuracy of 0.72 for RFS classification. Conclusions: It is evidenced that the image registration method has significantly improved performance in longitudinal feature learning in predicting PCR and RFS. The radiomics feature extractor is more effective than the pre-trained deep learning feature extractors, with higher performance and better interpretability.
Authors: Saikat Roy, Yannick Kirchhoff, Constantin Ulrich, Maximillian Rokuss, Tassilo Wald, Fabian Isensee, Klaus Maier-Hein
Abstract: Large-scale supervised pretraining is rapidly reshaping 3D medical image segmentation. However, existing efforts focus primarily on increasing dataset size and overlook the question of whether the backbone network is an effective representation learner at scale. In this work, we address this gap by revisiting ConvNeXt-based architectures for volumetric segmentation and introducing MedNeXt-v2, a compound-scaled 3D ConvNeXt that leverages improved micro-architecture and data scaling to deliver state-of-the-art performance. First, we show that routinely used backbones in large-scale pretraining pipelines are often suboptimal. Subsequently, we use comprehensive backbone benchmarking prior to scaling and demonstrate that stronger from scratch performance reliably predicts stronger downstream performance after pretraining. Guided by these findings, we incorporate a 3D Global Response Normalization module and use depth, width, and context scaling to improve our architecture for effective representation learning. We pretrain MedNeXt-v2 on 18k CT volumes and demonstrate state-of-the-art performance when fine-tuning across six challenging CT and MR benchmarks (144 structures), showing consistent gains over seven publicly released pretrained models. Beyond improvements, our benchmarking of these models also reveals that stronger backbones yield better results on similar data, representation scaling disproportionately benefits pathological segmentation, and that modality-specific pretraining offers negligible benefit once full finetuning is applied. In conclusion, our results establish MedNeXt-v2 as a strong backbone for large-scale supervised representation learning in 3D Medical Image Segmentation. Our code and pretrained models are made available with the official nnUNet repository at: https://www.github.com/MIC-DKFZ/nnUNet
Authors: Gurinder Singh, Thaddeus Pellegrini, Kenneth M. Merz, Jr
Abstract: Designing parameterized quantum circuits (PQCs) that are expressive, trainable, and robust to hardware noise is a central challenge for quantum machine learning (QML) on noisy intermediate-scale quantum (NISQ) devices. We present a Domain-Aware Quantum Circuit (DAQC) that leverages image priors to guide locality-preserving encoding and entanglement via non-overlapping DCT-style zigzag windows. The design employs interleaved encode-entangle-train cycles, where entanglement is applied among qubits hosting neighboring pixels, aligned to device connectivity. This staged, locality-preserving information flow expands the effective receptive field without deep global mixing, enabling efficient use of limited depth and qubits. The design concentrates representational capacity on short-range correlations, reduces long-range two-qubit operations, and encourages stable optimization, thereby mitigating depth-induced and globally entangled barren-plateau effects. We evaluate DAQC on MNIST, FashionMNIST, and PneumoniaMNIST datasets. On quantum hardware, DAQC achieves performance competitive with strong classical baselines (e.g., ResNet-18/50, DenseNet-121, EfficientNet-B0) and substantially outperforming Quantum Circuit Search (QCS) baselines. To the best of our knowledge, DAQC, which uses a quantum feature extractor with only a linear classical readout (no deep classical backbone), currently achieves the best reported performance on real quantum hardware for QML-based image classification tasks. Code and pretrained models are available at: https://github.com/gurinder-hub/DAQC.
Authors: Haiwen Feng, Long Lian, Lisa Dunlap, Jiahao Shu, XuDong Wang, Renhao Wang, Trevor Darrell, Alane Suhr, Angjoo Kanazawa
Abstract: A key challenge in evaluating VLMs is testing models' ability to analyze visual content independently from their textual priors. Recent benchmarks such as BLINK probe visual perception through visual prompting, where questions about visual content are paired with coordinates to which the question refers, with the coordinates explicitly marked in the image itself. While these benchmarks are an important part of VLM evaluation, we find that existing models are surprisingly fragile to seemingly irrelevant details of visual prompting: simply changing a visual marker from red to blue can completely change rankings among models on a leaderboard. By evaluating nine commonly-used open- and closed-source VLMs on two visually prompted tasks, we demonstrate how details in benchmark setup, including visual marker design and dataset size, have a significant influence on model performance and leaderboard rankings. These effects can even be exploited to lift weaker models above stronger ones; for instance, slightly increasing the size of the visual marker results in open-source InternVL3-8B ranking alongside or better than much larger proprietary models like Gemini 2.5 Pro. We further show that low-level inference choices that are often ignored in benchmarking, such as JPEG compression levels in API calls, can also cause model lineup changes. These details have substantially larger impacts on visually prompted benchmarks than on conventional semantic VLM evaluations. To mitigate this instability, we curate existing datasets to create VPBench, a larger visually prompted benchmark with 16 visual marker variants. VPBench and additional analysis tools are released at https://lisadunlap.github.io/vpbench/.
Authors: Tim Whittaker, Seth Taylor, Elsa Cardoso-Bihlo, Alejandro Di Luca, Alex Bihlo
Abstract: Terrain-following coordinates in atmospheric models often imprint their grid structure onto the solution, particularly over steep topography, where distorted coordinate layers can generate spurious horizontal and vertical motion. Standard formulations, such as hybrid or SLEVE coordinates, mitigate these errors by using analytic decay functions controlled by heuristic scale parameters that are typically tuned by hand and fixed a priori. In this work, we propose a framework to define a parametric vertical coordinate system as a learnable component within a differentiable dynamical core. We develop an end-to-end differentiable numerical solver for the two-dimensional non-hydrostatic Euler equations on an Arakawa C-grid, and introduce a NEUral Vertical Enhancement (NEUVE) terrain-following coordinate based on an integral transformed neural network that guarantees monotonicity. A key feature of our approach is the use of automatic differentiation to compute exact geometric metric terms, thereby eliminating truncation errors associated with finite-difference coordinate derivatives. By coupling simulation errors through the time integration to the parameterization, our formulation finds a grid structure optimized for both the underlying physics and numerics. Using several standard tests, we demonstrate that these learned coordinates reduce the mean squared error by a factor of 1.4 to 2 in non-linear statistical benchmarks, and eliminate spurious vertical velocity striations over steep topography.
Authors: Tomer Borreda, Fangqiang Ding, Sanja Fidler, Shengyu Huang, Or Litany
Abstract: We present RadarGen, a diffusion model for synthesizing realistic automotive radar point clouds from multi-view camera imagery. RadarGen adapts efficient image-latent diffusion to the radar domain by representing radar measurements in bird's-eye-view form that encodes spatial structure together with radar cross section (RCS) and Doppler attributes. A lightweight recovery step reconstructs point clouds from the generated maps. To better align generation with the visual scene, RadarGen incorporates BEV-aligned depth, semantic, and motion cues extracted from pretrained foundation models, which guide the stochastic generation process toward physically plausible radar patterns. Conditioning on images makes the approach broadly compatible, in principle, with existing visual datasets and simulation frameworks, offering a scalable direction for multimodal generative simulation. Evaluations on large-scale driving data show that RadarGen captures characteristic radar measurement distributions and reduces the gap to perception models trained on real data, marking a step toward unified generative simulation across sensing modalities.
Authors: Aditya Gahlawat, Ahmed Aboudonia, Sandeep Banik, Naira Hovakimyan, Nikolai Matni, Aaron D. Ames, Gioele Zardini, Alberto Speranzon
Abstract: Imitation learning (IL) enables autonomous behavior by learning from expert demonstrations. While more sample-efficient than comparative alternatives like reinforcement learning, IL is sensitive to compounding errors induced by distribution shifts. There are two significant sources of distribution shifts when using IL-based feedback laws on systems: distribution shifts caused by policy error and distribution shifts due to exogenous disturbances and endogenous model errors due to lack of learning. Our previously developed approaches, Taylor Series Imitation Learning (TaSIL) and $\mathcal{L}_1$ -Distributionally Robust Adaptive Control (\ellonedrac), address the challenge of distribution shifts in complementary ways. While TaSIL offers robustness against policy error-induced distribution shifts, \ellonedrac offers robustness against distribution shifts due to aleatoric and epistemic uncertainties. To enable certifiable IL for learned and/or uncertain dynamical systems, we formulate \textit{Distributionally Robust Imitation Policy (DRIP)} architecture, a Layered Control Architecture (LCA) that integrates TaSIL and~\ellonedrac. By judiciously designing individual layer-centric input and output requirements, we show how we can guarantee certificates for the entire control pipeline. Our solution paves the path for designing fully certifiable autonomy pipelines, by integrating learning-based components, such as perception, with certifiable model-based decision-making through the proposed LCA approach.
Authors: Ananta R. Bhattarai, Helge Rhodin
Abstract: Monocular depth estimation remains challenging as recent foundation models, such as Depth Anything V2 (DA-V2), struggle with real-world images that are far from the training distribution. We introduce Re-Depth Anything, a test-time self-supervision framework that bridges this domain gap by fusing DA-V2 with the powerful priors of large-scale 2D diffusion models. Our method performs label-free refinement directly on the input image by re-lighting predicted depth maps and augmenting the input. This re-synthesis method replaces classical photometric reconstruction by leveraging shape from shading (SfS) cues in a new, generative context with Score Distillation Sampling (SDS). To prevent optimization collapse, our framework employs a targeted optimization strategy: rather than optimizing depth directly or fine-tuning the full model, we freeze the encoder and only update intermediate embeddings while also fine-tuning the decoder. Across diverse benchmarks, Re-Depth Anything yields substantial gains in depth accuracy and realism over the DA-V2, showcasing new avenues for self-supervision by augmenting geometric reasoning.
Authors: Haoyue Bai, Gregory Canal, Xuefeng Du, Jeongyeol Kwon, Robert Nowak, Yixuan Li
Abstract: Modern machine learning models deployed in the wild can encounter both covariate and semantic shifts, giving rise to the problems of out-of-distribution (OOD) generalization and OOD detection respectively. While both problems have received significant research attention lately, they have been pursued independently. This may not be surprising, since the two tasks have seemingly conflicting goals. This paper provides a new unified approach that is capable of simultaneously generalizing to covariate shifts while robustly detecting semantic shifts. We propose a margin-based learning framework that exploits freely available unlabeled data in the wild that captures the environmental test-time OOD distributions under both covariate and semantic shifts. We show both empirically and theoretically that the proposed margin constraint is the key to achieving both OOD generalization and detection. Extensive experiments show the superiority of our framework, outperforming competitive baselines that specialize in either OOD generalization or OOD detection. Code is publicly available at https://github.com/deeplearning-wisc/scone.
Authors: Galip \"Umit Yolcu, Moritz Weckbecker, Thomas Wiegand, Wojciech Samek, Sebastian Lapuschkin
Abstract: Data Attribution (DA) is an emerging approach in the field of eXplainable Artificial Intelligence (XAI), aiming to identify influential training datapoints which determine model outputs. It seeks to provide transparency about the model and individual predictions, e.g. for model debugging, identifying data-related causes of suboptimal performance. However, existing DA approaches suffer from prohibitively high computational costs and memory demands when applied to even medium-scale datasets and models, forcing practitioners to resort to approximations that may fail to capture the true inference process of the underlying model. Additionally, current attribution methods exhibit low sparsity, resulting in non-negligible attribution scores across a high number of training examples, hindering the discovery of decisive patterns in the data. In this work, we introduce DualXDA, a framework for sparse, efficient and explainable DA, comprised of two interlinked approaches, Dual Data Attribution (DualDA) and eXplainable Data Attribution (XDA): With DualDA, we propose a novel approach for efficient and effective DA, leveraging Support Vector Machine theory to provide fast and naturally sparse data attributions for AI predictions. In extensive quantitative analyses, we demonstrate that DualDA achieves high attribution quality, excels at solving a series of evaluated downstream tasks, while at the same time improving explanation time by a factor of up to 4,100,000x compared to the original Influence Functions method, and up to 11,000x compared to the method's most efficient approximation from literature to date. We further introduce XDA, a method for enhancing Data Attribution with capabilities from feature attribution methods to explain why training samples are relevant for the prediction of a test sample in terms of impactful features, which we showcase and verify qualitatively in detail.
Authors: Chang Sun, Zhiqiang Que, Thea K. {\AA}rrestad, Vladimir Loncar, Jennifer Ngadiuba, Wayne Luk, Maria Spiropulu
Abstract: Neural networks with sub-microsecond inference latency are required by many critical applications. Targeting such applications deployed on FPGAs, we present High Granularity Quantization (HGQ), a quantization-aware training framework that optimizes parameter bit-widths through gradient descent. Unlike conventional methods, HGQ determines the optimal bit-width for each parameter independently, making it suitable for hardware platforms supporting heterogeneous arbitrary precision arithmetic. In our experiments, HGQ shows superior performance compared to existing network compression methods, achieving orders of magnitude reduction in resource consumption and latency while maintaining the accuracy on several benchmark tasks. These improvements enable the deployment of complex models previously infeasible due to resource or latency constraints. HGQ is open-source and is used for developing next-generation trigger systems at the CERN ATLAS and CMS experiments for particle physics, enabling the use of advanced machine learning models for real-time data selection with sub-microsecond latency.
Authors: Zijian Li, Yifan Shen, Kaitao Zheng, Ruichu Cai, Xiangchen Song, Mingming Gong, Guangyi Chen, Kun Zhang
Abstract: Temporally causal representation learning aims to identify the latent causal process from time series observations, but most methods require the assumption that the latent causal processes do not have instantaneous relations. Although some recent methods achieve identifiability in the instantaneous causality case, they require either interventions on the latent variables or grouping of the observations, which are in general difficult to obtain in real-world scenarios. To fill this gap, we propose an \textbf{ID}entification framework for instantane\textbf{O}us \textbf{L}atent dynamics (\textbf{IDOL}) by imposing a sparse influence constraint that the latent causal processes have sparse time-delayed and instantaneous relations. Specifically, we establish identifiability results of the latent causal process based on sufficient variability and the sparse influence constraint by employing contextual information of time series data. Based on these theories, we incorporate a temporally variational inference architecture to estimate the latent variables and a gradient-based sparsity regularization to identify the latent causal process. Experimental results on simulation datasets illustrate that our method can identify the latent causal process. Furthermore, evaluations on multiple human motion forecasting benchmarks with instantaneous dependencies indicate the effectiveness of our method in real-world settings.
Authors: Yang Li, Daniel Agyei Asante, Changsheng Zhao, Ernie Chang, Yangyang Shi, Vikas Chandra
Abstract: Large language models (LLMs) significantly enhance the performance of various applications, but they are computationally intensive and energy-demanding. This makes it challenging to deploy them on devices with limited resources, such as personal computers and mobile/wearable devices, and results in substantial inference costs in resource-rich environments like cloud servers. To extend the use of LLMs, we introduce a low-rank decomposition approach to effectively compress these models, tailored to the requirements of specific applications. We observe that LLMs pretrained on general datasets contain many redundant components not needed for particular applications. Our method focuses on identifying and removing these redundant parts, retaining only the necessary elements for the target applications. Specifically, we represent the weight matrices of LLMs as a linear combination of base components. We then prune the irrelevant bases and enhance the model with new bases beneficial for specific applications. Deep compression results on the Llama 2-7b and -13B models, conducted on target applications including mathematical reasoning and code generation, show that our method significantly reduces model size while maintaining comparable accuracy to state-of-the-art low-rank compression techniques.
Authors: Yan Shvartzshnaider, Vasisht Duddu
Abstract: As large language models (LLMs) are integrated into sociotechnical systems, it is crucial to examine the privacy biases they exhibit. We define privacy bias as the appropriateness value of information flows in responses from LLMs. A deviation between privacy biases and expected values, referred to as privacy bias delta, may indicate privacy violations. As an auditing metric, privacy bias can help (a) model trainers evaluate the ethical and societal impact of LLMs, (b) service providers select context-appropriate LLMs, and (c) policymakers assess the appropriateness of privacy biases in deployed LLMs. We formulate and answer a novel research question: how can we reliably examine privacy biases in LLMs and the factors that influence them? We present a novel approach for assessing privacy biases using a contextual integrity-based methodology to evaluate the responses from various LLMs. Our approach accounts for the sensitivity of responses across prompt variations, which hinders the evaluation of privacy biases. Finally, we investigate how privacy biases are affected by model capacities and optimizations.
Authors: Joanna Sliwa, Frank Schneider, Nathanael Bosch, Agustinus Kristiadi, Philipp Hennig
Abstract: Learning multiple tasks sequentially requires neural networks to balance retaining knowledge, yet being flexible enough to adapt to new tasks. Regularizing network parameters is a common approach, but it rarely incorporates prior knowledge about task relationships, and limits information flow to future tasks only. We propose a Bayesian framework that treats the network's parameters as the state space of a nonlinear Gaussian model, unlocking two key capabilities: (1) A principled way to encode domain knowledge about task relationships, allowing, e.g., control over which layers should adapt between tasks. (2) A novel application of Bayesian smoothing, allowing task-specific models to also incorporate knowledge from models learned later. This does not require direct access to their data, which is crucial, e.g., for privacy-critical applications. These capabilities rely on efficient filtering and smoothing operations, for which we propose diagonal plus low-rank approximations of the precision matrix in the Laplace approximation (LR-LGF). Empirical results demonstrate the efficiency of LR-LGF and the benefits of the unlocked capabilities.
Authors: Xiaoyu Tao, Tingyue Pan, Mingyue Cheng, Yucong Luo, Qi Liu, Enhong Chen
Abstract: Time series classification plays a fundamental role in a wide range of real-world applications. Recently, large language models (LLMs) have demonstrated strong generalization and reasoning capacities, but directly applying them to time series classification remains non-trivial due to the representation gap between numerical sequences and linguistic semantics. In this paper, we propose HiTime, a hierarchical LLM-based framework for multimodal time series classification that bridges structured temporal representations with semantic reasoning in a generative paradigm. Specifically, we design a hierarchical sequence feature encoding module composed of a data-specific encoder and a task-specific encoder to extract complementary temporal features. To mitigate the embedding gap between time series representations and textual semantics, we further introduce a semantic space alignment module that jointly performs coarse-grained global modeling and fine-grained cross-modal correspondence. Building upon the above representations, we employ a parameter-efficient supervised fine-tuning strategy to activate the generative classification capability of the algined LLMs, thereby transforming conventional discriminative time series classification into a generative task. Extensive experiments on multiple benchmarks demonstrate that the proposed framework consistently outperforms state-of-the-art baselines. The code is publicly available at https://github.com/Xiaoyu-Tao/HiTime.
Authors: Ruifan Huang, Haixia Liu
Abstract: We explore fairness from a statistical perspective by selectively utilizing either conditional distance covariance or distance covariance statistics as measures to assess the independence between predictions and sensitive attributes. We boost fairness with independence by adding a distance covariance-based penalty to the model's training. Additionally, we present the matrix form of empirical (conditional) distance covariance for parallel calculations to enhance computational efficiency. Theoretically, we provide a proof for the convergence between empirical and population (conditional) distance covariance, establishing necessary guarantees for batch computations. Through experiments conducted on a range of real-world datasets, we have demonstrated that our method effectively bridges the fairness gap in machine learning. Our code is available at \url{https://github.com/liuhaixias1/Fair_dc/}.
Authors: Simon Frieder, Jonas Bayer, Sam Looi, Jacob Loader, Julius Berner, Katherine M. Collins, Andr\'as Juh\'asz, Fabian Ruehle, Sean Welleck, Gabriel Poesia, Ryan-Rhys Griffiths, Adrian Weller, Anirudh Goyal, Cameron Freer, Thomas Lukasiewicz, Timothy Gowers
Abstract: The datasets and benchmarks commonly used to train and evaluate the mathematical capabilities of AI-based mathematical copilots (primarily large language models) exhibit several shortcomings and misdirections. These range from a restricted scope of mathematical complexity to limited fidelity in capturing aspects beyond the final, written proof (e.g. motivating the proof, or representing the thought processes leading to a proof). These issues are compounded by a dynamic reminiscent of Goodhart's law: as benchmark performance becomes the primary target for model development, the benchmarks themselves become less reliable indicators of genuine mathematical capability. We systematically explore these limitations and contend that enhancing the capabilities of large language models, or any forthcoming advancements in AI-based mathematical assistants (copilots or ``thought partners''), necessitates a course correction both in the design of mathematical datasets and the evaluation criteria of the models' mathematical ability. In particular, it is necessary for benchmarks to move beyond the existing result-based datasets that map theorem statements directly to proofs, and instead focus on datasets that translate the richer facets of mathematical research practice into data that LLMs can learn from. This includes benchmarks that supervise the proving process and the proof discovery process itself, and we advocate for mathematical dataset developers to consider the concept of "motivated proof", introduced by G. P\'olya in 1949, which can serve as a blueprint for datasets that offer a better proof learning signal, alleviating some of the mentioned limitations.
Authors: Ishank Juneja, Carlee Joe-Wong, Osman Ya\u{g}an
Abstract: Multi-armed bandits (MAB) are commonly used in sequential online decision-making when the reward of each decision is an unknown random variable. In practice however, the typical goal of maximizing total reward may be less important than minimizing the total cost of the decisions taken, subject to a reward constraint. For example, we may seek to make decisions that have at least the reward of a reference ``default'' decision, with as low a cost as possible. This problem was recently introduced in the Multi-Armed Bandits with Cost Subsidy (MAB-CS) framework. MAB-CS is broadly applicable to problem domains where a primary metric (cost) is constrained by a secondary metric (reward), and the rewards are unknown. In our work, we address variants of MAB-CS including ones with reward constrained by the reward of a known reference arm or by the subsidized best reward. We introduce the Pairwise-Elimination (PE) algorithm for the known reference arm variant and generalize PE to PE-CS for the subsidized best reward variant. Our instance-dependent analysis of PE and PE-CS reveals that both algorithms have an order-wise logarithmic upper bound on Cost and Quality Regret, making our policies the first with such a guarantee. Moreover, by comparing our upper and lower bound results we establish that PE is order-optimal for all known reference arm problem instances. Finally, experiments are conducted using the MovieLens 25M and Goodreads datasets for both PE and PE-CS revealing the effectiveness of PE and the superior balance between performance and reliability offered by PE-CS compared to baselines from the literature.
Authors: Evgeny Saveliev, Jiashuo Liu, Nabeel Seedat, Anders Boyd, Mihaela van der Schaar
Abstract: Machine learning (ML) has the potential to revolutionize various domains, but its adoption is often hindered by the disconnect between the needs of domain experts and translating these needs into robust and valid ML tools. Despite recent advances in LLM-based co-pilots to democratize ML for non-technical domain experts, these systems remain predominantly focused on model-centric aspects while overlooking critical data-centric challenges. This limitation is problematic in complex real-world settings where raw data often contains complex issues, such as missing values, label noise, and domain-specific nuances requiring tailored handling. To address this we introduce CliMB-DC, a human-guided, data-centric framework for LLM co-pilots that combines advanced data-centric tools with LLM-driven reasoning to enable robust, context-aware data processing. At its core, CliMB-DC introduces a novel, multi-agent reasoning system that combines a strategic coordinator for dynamic planning and adaptation with a specialized worker agent for precise execution. Domain expertise is then systematically incorporated to guide the reasoning process using a human-in-the-loop approach. To guide development, we formalize a taxonomy of key data-centric challenges that co-pilots must address. Thereafter, to address the dimensions of the taxonomy, we integrate state-of-the-art data-centric tools into an extensible, open-source architecture, facilitating the addition of new tools from the research community. Empirically, using real-world healthcare datasets we demonstrate CliMB-DC's ability to transform uncurated datasets into ML-ready formats, significantly outperforming existing co-pilot baselines for handling data-centric challenges. CliMB-DC promises to empower domain experts from diverse domains -- healthcare, finance, social sciences and more -- to actively participate in driving real-world impact using ML.
Authors: Shengyu Feng, Yiming Yang
Abstract: This work proposes a simple yet effective sampling framework for combinatorial optimization (CO). Our method builds on discrete Langevin dynamics (LD), an efficient gradient-guided generative paradigm. However, we observe that directly applying LD often leads to limited exploration. To overcome this limitation, we propose the Regularized Langevin Dynamics (RLD), which enforces an expected distance between the sampled and current solutions, effectively avoiding local minima. We develop two CO solvers on top of RLD, one based on simulated annealing (SA), and the other one based on neural network (NN). Empirical results on three classic CO problems demonstrate that both of our methods can achieve comparable or better performance against the previous state-of-the-art (SOTA) SA- and NN-based solvers. In particular, our SA algorithm reduces the runtime of the previous SOTA SA method by up to 80\%, while achieving equal or superior performance. In summary, RLD offers a promising framework for enhancing both traditional heuristics and NN models to solve CO problems. Our code is available at https://github.com/Shengyu-Feng/RLD4CO.
Authors: Eren Mehmet K{\i}ral, Nur\c{s}en Ayd{\i}n, \c{S}. \.Ilker Birbil
Abstract: There is a growing need for investigating how machine learning models operate. With this work, we aim to understand trained machine learning models by questioning their data preferences. We propose a mathematical framework that allows us to probe trained models and identify their preferred samples in various scenarios including prediction-risky, parameter-sensitive, or model-contrastive samples. To showcase our framework, we pose these queries to a range of models trained on a range of classification and regression tasks, and receive answers in the form of generated data.
Authors: Julian Asilis, Mikael M{\o}ller H{\o}gsgaard, Grigoris Velegkas
Abstract: Binary classification in the classic PAC model exhibits a curious phenomenon: Empirical Risk Minimization (ERM) learners are suboptimal in the realizable case yet optimal in the agnostic case. Roughly speaking, this owes itself to the fact that non-realizable distributions $\mathcal{D}$ are simply more difficult to learn than realizable distributions -- even when one discounts a learner's error by $\mathrm{err}(h^*_{\mathcal{D}})$, the error of the best hypothesis in $\mathcal{H}$ for $\mathcal{D}$. Thus, optimal agnostic learners are permitted to incur excess error on (easier-to-learn) distributions $\mathcal{D}$ for which $\tau = \mathrm{err}(h^*_{\mathcal{D}})$ is small. Recent work of Hanneke, Larsen, and Zhivotovskiy (FOCS `24) addresses this shortcoming by including $\tau$ itself as a parameter in the agnostic error term. In this more fine-grained model, they demonstrate tightness of the error lower bound $\tau + \Omega \left(\sqrt{\frac{\tau (d + \log(1 / \delta))}{m}} + \frac{d + \log(1 / \delta)}{m} \right)$ in a regime where $\tau > d/m$, and leave open the question of whether there may be a higher lower bound when $\tau \approx d/m$, with $d$ denoting $\mathrm{VC}(\mathcal{H})$. In this work, we resolve this question by exhibiting a learner which achieves error $c \cdot \tau + O \left(\sqrt{\frac{\tau (d + \log(1 / \delta))}{m}} + \frac{d + \log(1 / \delta)}{m} \right)$ for a constant $c \leq 2.1$, thus matching the lower bound when $\tau \approx d/m$. Further, our learner is computationally efficient and is based upon careful aggregations of ERM classifiers, making progress on two other questions of Hanneke, Larsen, and Zhivotovskiy (FOCS `24). We leave open the interesting question of whether our approach can be refined to lower the constant from 2.1 to 1, which would completely settle the complexity of agnostic learning.
Authors: Shenglong Zhou, Ouya Wang, Ziyan Luo, Yongxu Zhu, Geoffrey Ye Li
Abstract: The recent advancement of foundation models (FMs) has brought about a paradigm shift, revolutionizing various sectors worldwide. The popular optimizers used to train these models are stochastic gradient descent-based algorithms, which face inherent limitations, such as slow convergence and stringent assumptions for convergence. In particular, data heterogeneity arising from distributed settings poses significant challenges to their theoretical and numerical performance. This paper develops an algorithm, PISA (Preconditioned Inexact Stochastic Alternating Direction Method of Multipliers). Grounded in rigorous theoretical guarantees, the algorithm converges under the sole assumption of Lipschitz continuity of the gradient on a bounded region, thereby removing the need for other conditions commonly imposed by stochastic methods. This capability enables the proposed algorithm to tackle the challenge of data heterogeneity effectively. Moreover, the algorithmic architecture enables scalable parallel computing and supports various preconditions, such as second-order information, second moment, and orthogonalized momentum by Newton-Schulz iterations. Incorporating the latter two preconditions in PISA yields two computationally efficient variants: SISA and NSISA. Comprehensive experimental evaluations for training or fine-tuning diverse deep models, including vision models, large language models, reinforcement learning models, generative adversarial networks, and recurrent neural networks, demonstrate superior numerical performance of SISA and NSISA compared to various state-of-the-art optimizers.
Authors: Tianchun Wang, Zichuan Liu, Yuanzhou Chen, Jonathan Light, Weiyang Liu, Haifeng Chen, Xiang Zhang, Wei Cheng
Abstract: Large language model (LLM) scaling inference is key to unlocking greater performance, and leveraging diversity has proven an effective way to enhance it. Motivated by the observed relationship between solution accuracy and meaningful response diversity, we systematically study the effect of prompt diversity in scaling inference. We theoretically explain why diversified sampling improves Best-of-N scaling, showing that responses generated from diverse prompts after Best-of-N selection exhibit significantly lower error rates than those produced from stationary prompts. Building on this analysis, we derive a diversity-fidelity trade-off principle, that guides the design of sampling strategies introducing diversity. From this guidance, we instantiate a family of effective perturbation styles. We theoretically and empirically characterize when diversified exploration remains effective, demonstrating that it works under a variety of conditions, and we further show that under majority voting, diversity may vanish. Finally, we systematically evaluate how effective sampling diversity is and show that, when applied appropriately in different contexts, it yields relative gains of 10.8% in EM@100 for reasoning, 9.6% for mathematics, and 9.5% in Pass@100 for code generation. Overall, this work provides a systematic analysis that offers a theoretical and empirical foundation for understanding how sampling diversity affects LLM inference-time scaling.
Authors: Randy J. Chase, Katherine Haynes, Lander Ver Hoef, Imme Ebert-Uphoff
Abstract: Machine learning (ML) is used for many earth science applications; however, traditional ML methods trained with squared errors often create blurry forecasts. Diffusion models are an emerging generative ML technique with the ability to produce sharper, more realistic images by learning the underlying data distribution. Diffusion models are becoming more prevalent, yet adapting them for earth science applications can be challenging because most articles focus on theoretical aspects of the approach, rather than making the method widely accessible. This work illustrates score-based diffusion models with a well-known problem in atmospheric science: cloud nowcasting (zero-to-three-hour forecast). After discussing the background and intuition of score-based diffusion models using examples from geostationary satellite infrared imagery, we experiment with three types of diffusion models: a standard score-based diffusion model (Diff); a residual correction diffusion model (CorrDiff); and a latent diffusion model (LDM). Our results show that the diffusion models not only advect existing clouds, but also generate and decay clouds, including convective initiation. A case study qualitatively shows the preservation of high-resolution features longer into the forecast than a conventional U-Net. The best of the three diffusion models tested was the CorrDiff approach, outperforming all other diffusion models, the conventional U-Net, and persistence. The diffusion models also enable out-of-the-box ensemble generation with skillful calibration. By explaining and exploring diffusion models for a common problem and ending with lessons learned from adapting diffusion models for our task, this work provides a starting point for the community to utilize diffusion models for a variety of earth science applications.
Authors: Hampus Linander, Christoffer Petersson, Daniel Persson, Jan E. Gerken
Abstract: Artificial intelligence is rapidly reshaping the natural sciences, with weather forecasting emerging as a flagship AI4Science application where machine learning models can now rival and even surpass traditional numerical simulations. Following the success of the landmark models Pangu Weather and Graphcast, outperforming traditional numerical methods for global medium-range forecasting, many novel data-driven methods have emerged. A common limitation shared by many of these models is their reliance on an equiangular discretization of the sphere which suffers from a much finer grid at the poles than around the equator. In contrast, in the Hierarchical Equal Area iso-Latitude Pixelization (HEALPix) of the sphere, each pixel covers the same surface area, removing unphysical biases. Motivated by a growing support for this grid in meteorology and climate sciences, we propose to perform weather forecasting with deep learning models which natively operate on the HEALPix grid. To this end, we introduce Pangu Equal ARea (PEAR), a transformer-based weather forecasting model which operates directly on HEALPix-features and outperforms the corresponding model on an equiangular grid without any computational overhead.
Authors: Vadim Kurochkin, Yaroslav Aksenov, Daniil Laptev, Daniil Gavrilov, Nikita Balagansky
Abstract: Sparse Autoencoders (SAEs) have demonstrated significant promise in interpreting the hidden states of language models by decomposing them into interpretable latent directions. However, training and interpreting SAEs at scale remains challenging, especially when large dictionary sizes are used. While decoders can leverage sparse-aware kernels for efficiency, encoders still require computationally intensive linear operations with large output dimensions. To address this, we propose KronSAE, a novel architecture that factorizes the latent representation via Kronecker product decomposition, drastically reducing memory and computational overhead. Furthermore, we introduce mAND, a differentiable activation function approximating the binary AND operation, which improves interpretability and performance in our factorized framework.
Authors: Umit Yigit Basaran, Sk Miraj Ahmed, Amit Roy-Chowdhury, Basak Guler
Abstract: With the growing adoption of data privacy regulations, the ability to erase private or copyrighted information from trained models has become a crucial requirement. Traditional unlearning methods often assume access to the complete training dataset, which is unrealistic in scenarios where the source data is no longer available. To address this challenge, we propose a certified unlearning framework that enables effective data removal \final{without access to the original training data samples}. Our approach utilizes a surrogate dataset that approximates the statistical properties of the source data, allowing for controlled noise scaling based on the statistical distance between the two. \updated{While our theoretical guarantees assume knowledge of the exact statistical distance, practical implementations typically approximate this distance, resulting in potentially weaker but still meaningful privacy guarantees.} This ensures strong guarantees on the model's behavior post-unlearning while maintaining its overall utility. We establish theoretical bounds, introduce practical noise calibration techniques, and validate our method through extensive experiments on both synthetic and real-world datasets. The results demonstrate the effectiveness and reliability of our approach in privacy-sensitive settings.
Authors: Subham Sekhar Sahoo, Justin Deschenaux, Aaron Gokaslan, Guanghan Wang, Justin Chiu, Volodymyr Kuleshov
Abstract: Uniform-state discrete diffusion models hold the promise of fast text generation due to their inherent ability to self-correct. However, they are typically outperformed by autoregressive models and masked diffusion models. In this work, we narrow this performance gap by leveraging a key insight: Uniform-state diffusion processes naturally emerge from an underlying Gaussian diffusion. Our method, Duo, transfers powerful techniques from Gaussian diffusion to improve both training and sampling. First, we introduce a curriculum learning strategy guided by the Gaussian process, doubling training speed by reducing variance. Models trained with curriculum learning surpass autoregressive models in zero-shot perplexity on 3 of 7 benchmarks. Second, we present Discrete Consistency Distillation, which adapts consistency distillation from the continuous to the discrete setting. This algorithm unlocks few-step generation in diffusion language models by accelerating sampling by two orders of magnitude. We provide the code, model checkpoints, and video tutorials on the project page: http://s-sahoo.github.io/duo
Authors: Qihang Jin, Enze Ge, Yuhang Xie, Hongying Luo, Junhao Song, Ziqian Bi, Chia Xin Liang, Jibin Guan, Joe Yeong, Xinyuan Song, Junfeng Hao
Abstract: Multi-modal learning is a fast growing area in artificial intelligence. It tries to help machines understand complex things by combining information from different sources, like images, text, and audio. By using the strengths of each modality, multi-modal learning allows AI systems to build stronger and richer internal representations. These help machines better interpretation, reasoning, and making decisions in real-life situations. This field includes core techniques such as representation learning (to get shared features from different data types), alignment methods (to match information across modalities), and fusion strategies (to combine them by deep learning models). Although there has been good progress, some major problems still remain. Like dealing with different data formats, missing or incomplete inputs, and defending against adversarial attacks. Researchers now are exploring new methods, such as unsupervised or semi-supervised learning, AutoML tools, to make models more efficient and easier to scale. And also more attention on designing better evaluation metrics or building shared benchmarks, make it easier to compare model performance across tasks and domains. As the field continues to grow, multi-modal learning is expected to improve many areas: computer vision, natural language processing, speech recognition, and healthcare. In the future, it may help to build AI systems that can understand the world in a way more like humans, flexible, context aware, and able to deal with real-world complexity.
Authors: Mariano Tepper, Ted Willke
Abstract: The most popular graph indices for vector search use principles from computational geometry to build the graph. Hence, their formal graph navigability guarantees are only valid in Euclidean space. In this work, we show that machine learning can be used to build graph indices for vector search in metric and non-metric vector spaces (e.g., for inner product similarity). From this novel perspective, we introduce the Support Vector Graph (SVG), a new type of graph index that leverages kernel methods to establish the graph connectivity and that comes with formal navigability guarantees valid in metric and non-metric vector spaces. In addition, we interpret the most popular graph indices, including HNSW and DiskANN, as particular specializations of SVG and show that new navigable indices can be derived from the principles behind this specialization. Finally, we propose SVG-L0 that incorporates an $\ell_0$ sparsity constraint into the SVG kernel method to build graphs with a bounded out-degree. This yields a principled way of implementing this practical requirement, in contrast to the traditional heuristic of simply truncating the out edges of each node. Additionally, we show that SVG-L0 has a self-tuning property that avoids the heuristic of using a set of candidates to find the out-edges of each node and that keeps its computational complexity in check.
Authors: Youkang Wang, Jian Wang, Rubing Chen, Xiao-Yong Wei
Abstract: Inference-time scaling has emerged as a powerful technique for enhancing the reasoning performance of Large Language Models (LLMs). However, existing approaches often rely on heuristic strategies for parallel sampling, lacking a principled foundation. To address this gap, we propose a probabilistic framework that formalizes the optimality of inference-time scaling under the assumption that parallel samples are independently and identically distributed (i.i.d.), and where the Best-of-$N$ selection strategy follows a probability distribution that can be estimated. Within this framework, we derive a theoretical lower bound on the required number of samples to achieve a target performance level, providing the first principled guidance for compute-efficient scaling. Leveraging this insight, we develop \textsc{OptScale}, a practical algorithm that dynamically determines the optimal number of sampled responses. \textsc{OptScale} employs a language model-based predictor to estimate probabilistic prior parameters, enabling the decision of the minimal number of samples needed that satisfy predefined performance thresholds and confidence levels. Extensive experiments on representative reasoning benchmarks (including MATH-500, GSM8K, AIME, and AMC) demonstrate that \textsc{OptScale} significantly reduces sampling overhead while remaining better or on par with state-of-the-art reasoning performance. Our work offers both a theoretical foundation and a practical solution for principled inference-time scaling, addressing a critical gap in the efficient deployment of LLMs for complex reasoning.
Authors: Fabian Akkerman, Julien Ferry, Christian Artigues, Emmanuel Hebrard, Thibaut Vidal
Abstract: Despite their theoretical appeal, totally corrective boosting methods based on linear programming have received limited empirical attention. In this paper, we conduct the first large-scale experimental study of six LP-based boosting formulations, including two novel methods, NM-Boost and QRLP-Boost, across 20 diverse datasets. We evaluate the use of both heuristic and optimal base learners within these formulations, and analyze not only accuracy, but also ensemble sparsity, margin distribution, anytime performance, and hyperparameter sensitivity. We show that totally corrective methods can outperform or match state-of-the-art heuristics like XGBoost and LightGBM when using shallow trees, while producing significantly sparser ensembles. We further show that these methods can thin pre-trained ensembles without sacrificing performance, and we highlight both the strengths and limitations of using optimal decision trees in this context.
Authors: Runwen Hu, Peilin Chen, Keyan Ding, Shiqi Wang
Abstract: AI-driven molecular generation is reshaping drug discovery and materials design, yet the lack of protection mechanisms leaves AI-generated molecules vulnerable to unauthorized reuse and provenance ambiguity. Such limitation undermines both scientific reproducibility and intellectual property security. To address this challenge, we propose the first deep learning based watermarking framework for molecules (MolMark), which is exquisitely designed to embed high-fidelity digital signatures into molecules without compromising molecular functionalities. MolMark learns to modulate the chemically meaningful atom-level representations and enforce geometric robustness through SE(3)-invariant features, maintaining robustness under rotation, translation, and reflection. Additionally, MolMark integrates seamlessly with AI-based molecular generative models, enabling watermarking to be treated as a learned transformation with minimal interference to molecular structures. Experiments on benchmark datasets (QM9, GEOM-DRUG) and state-of-the-art molecular generative models (GeoBFN, GeoLDM) demonstrate that MolMark can embed 16-bit watermarks while retaining more than 90% of essential molecular properties, preserving downstream performance, and enabling >95% extraction accuracy under SE(3) transformations. MolMark establishes a principled pathway for unifying molecular generation with verifiable authorship, supporting trustworthy and accountable AI-driven molecular discovery.
Authors: Fatema Siddika, Md Anwar Hossen, Wensheng Zhang, Anuj Sharma, Juan Pablo Mu\~noz, Ali Jannesari
Abstract: Heterogeneous Federated Learning (HFL) has gained significant attention for its capacity to handle both model and data heterogeneity across clients. Prototype-based HFL methods emerge as a promising solution to address statistical and model heterogeneity as well as privacy challenges, paving the way for new advancements in HFL research. This method focuses on sharing class-representative prototypes among heterogeneous clients. However, aggregating these prototypes via standard weighted averaging often yields sub-optimal global knowledge. Specifically, the averaging approach induces a shrinking of the aggregated prototypes' decision margins, thereby degrading model performance in scenarios with model heterogeneity and non-IID data distributions. The propose FedProtoKD in a Heterogeneous Federated Learning setting, utilizing an enhanced dual-knowledge distillation mechanism to enhance system performance by leveraging clients' logits and prototype feature representations. The proposed framework aims to resolve the prototype margin-shrinking problem using a contrastive learning-based trainable server prototype by leveraging a class-wise adaptive prototype margin. Furthermore, the framework assess the importance of public samples using the closeness of the sample's prototype to its class representative prototypes, which enhances learning performance. FedProtoKD improved test accuracy by an average of 1.13% and up to 34.13% across various settings, significantly outperforming existing state-of-the-art HFL methods.
Authors: Gary Simethy, Daniel Ortiz-Arroyo, Petar Durdevic
Abstract: Incomplete sensor data is a major obstacle in industrial time-series analytics. In wastewater treatment plants (WWTPs), key sensors show long, irregular gaps caused by fouling, maintenance, and outages. We introduce STDiff and STDiff-W, diffusion-based imputers that cast gap filling as state-space simulation under partial observability, where targets, controls, and exogenous signals may all be intermittently missing. STDiff learns a one-step transition model conditioned on observed values and masks, while STDiff-W extends this with a context encoder that jointly inpaints contiguous blocks, combining long-range consistency with short-term detail. On two WWTP datasets (one with synthetic block gaps from Agtrup and another with natural outages from Aved{\o}re), STDiff-W achieves state-of-the-art accuracy compared with strong neural baselines such as SAITS, BRITS, and CSDI. Beyond point-error metrics, its reconstructions preserve realistic dynamics including oscillations, spikes, and regime shifts, and they achieve top or tied-top downstream one-step forecasting performance compared with strong neural baselines, indicating that preserving dynamics does not come at the expense of predictive utility. Ablation studies that drop, shuffle, or add noise to control or exogenous inputs consistently degrade NH4 and PO4 performance, with the largest deterioration observed when exogenous signals are removed, showing that the model captures meaningful dependencies. We conclude with practical guidance for deployment: evaluate performance beyond MAE using task-oriented and visual checks, include exogenous drivers, and balance computational cost against robustness to structured outages.
Authors: Shaocong Wang, Tong Liu, Yihan Li, Ming Li, Kairui Wen, Pei Yang, Wenqi Ji, Minjing Yu, Yong-Jin Liu
Abstract: Recent advances in self-supervised learning for EEG representation have largely relied on masked reconstruction, where models are trained to recover randomly masked signal segments. While effective at modeling local dependencies, such objectives are inherently limited in capturing the global dynamics and long-range dependencies essential for characterizing neural activity. To address this limitation, we propose EEGDM, a novel self-supervised framework that leverages latent diffusion models to generate EEG signals as an objective. Unlike masked reconstruction, diffusion-based generation progressively denoises signals from noise to realism, compelling the model to capture holistic temporal patterns and cross-channel relationships. Specifically, EEGDM incorporates an EEG encoder that distills raw signals and their channel augmentations into a compact representation, acting as conditional information to guide the diffusion model for generating EEG signals. This design endows EEGDM with a compact latent space, which not only offers ample control over the generative process but also can be leveraged for downstream tasks. Experimental results show that EEGDM (1) reconstructs high-quality EEG signals, (2) learns robust representations, and (3) achieves competitive performance across diverse downstream tasks, thus exploring a new direction for self-supervised EEG representation learning.
Authors: Xiao Zhang, Zengzhe Chen, Yuan Yuan, Yifei Zou, Fuzhen Zhuang, Wenyu Jiao, Yuke Wang, Dongxiao Yu
Abstract: The rise of cloud-device collaborative computing has enabled intelligent services to be delivered across distributed edge devices while leveraging centralized cloud resources. In this paradigm, federated learning (FL) has become a key enabler for privacy-preserving model training without transferring raw data from edge devices to the cloud. However, with the continuous emergence of new data and increasing model diversity, traditional federated learning faces significant challenges, including inherent issues of data heterogeneity, model heterogeneity and catastrophic forgetting, along with new challenge of knowledge misalignment. In this study, we introduce FedDCL, a novel framework designed to enable data-free continual learning of the server model in a model-heterogeneous federated setting. We leverage pre-trained diffusion models to extract lightweight class-specific prototypes, which confer a threefold data-free advantage, enabling: (1) generation of synthetic data for the current task to augment training and counteract non-IID data distributions; (2) exemplar-free generative replay for retaining knowledge from previous tasks; and (3) data-free dynamic knowledge transfer from heterogeneous devices to the cloud server.Experimental results on various datasets demonstrate the effectiveness of FedDCL, showcasing its potential to enhance the generalizability and practical applicability of federated cloud-device collaboration in dynamic settings.
Authors: Jaeyeon Kim, Seunggeun Kim, Taekyun Lee, David Z. Pan, Hyeji Kim, Sham Kakade, Sitan Chen
Abstract: A natural desideratum for generative models is self-correction--detecting and revising low-quality tokens at inference. While Masked Diffusion Models (MDMs) have emerged as a promising approach for generative modeling in discrete spaces, their capacity for self-correction remains poorly understood. Prior attempts to incorporate self-correction into MDMs either require overhauling MDM architectures/training or rely on imprecise proxies for token quality, limiting their applicability. Motivated by this, we introduce PRISM--Plug-in Remasking for Inference-time Self-correction of Masked Diffusions--a lightweight, model-agnostic approach that applies to any pretrained MDM. Theoretically, PRISM defines a self-correction loss that provably learns per-token quality scores, without RL or a verifier. These quality scores are computed in the same forward pass with MDM and used to detect low-quality tokens. Empirically, PRISM advances MDM inference across domains and scales: Sudoku; unconditional text (170M); and code with LLaDA (8B).
Authors: Alex Hiles, Bashar I. Ahmad
Abstract: Fingerprinting radio frequency (RF) emitters typically involves finding unique characteristics that are featured in their received signal. These fingerprints are nuanced, but sufficiently detailed, motivating the pursuit of methods that can successfully extract them. The downstream task that requires the most meticulous RF fingerprinting (RFF) is known as specific emitter identification (SEI), which entails recognising each individual transmitter. RFF and SEI have a long history, with numerous defence and civilian applications such as signal intelligence, electronic surveillance, physical-layer authentication of wireless devices, to name a few. In recent years, data-driven RFF approaches have become popular due to their ability to automatically learn intricate fingerprints. They generally deliver superior performance when compared to traditional RFF techniques that are often labour-intensive, inflexible, and only applicable to a particular emitter type or transmission scheme. In this paper, we present a generic and versatile machine learning (ML) framework for data-driven RFF with several popular downstream tasks such as SEI, data association (EDA) and RF emitter clustering (RFEC). It is emitter-type agnostic. We then demonstrate the introduced framework for several tasks using real RF datasets for spaceborne surveillance, signal intelligence and countering drones applications.
Authors: Kartikay Agrawal, Abhijeet Vikram, Vedant Sharma, Vaishnavi Nagabhushana, Ayon Borthakur
Abstract: Spiking neural networks have garnered increasing attention due to their energy efficiency, multiplication-free computation, and sparse event-based processing. In parallel, state space models have emerged as scalable alternatives to transformers for long-range sequence modelling by avoiding quadratic dependence on sequence length. We propose SHaRe-SSM (Spiking Harmonic Resonate-and-Fire State Space Model), a second-order spiking SSM for classification and regression on ultra-long sequences. SHaRe-SSM outperforms transformers and first-order SSMs on average while eliminating matrix multiplications, making it highly suitable for resource-constrained applications. To ensure fast computation over tens of thousands of time steps, we leverage a parallel scan formulation of the underlying dynamical system. Furthermore, we introduce a kernel-based spiking regressor, which enables the accurate modelling of dependencies in sequences of up to 50k steps. Our results demonstrate that SHaRe-SSM achieves superior long-range modelling capability with energy efficiency (52.1x less than ANN-based second order SSM), positioning it as a strong candidate for resource-constrained devices such as wearables
Authors: Heming Zou, Yixiu Mao, Yun Qu, Qi Wang, Xiangyang Ji
Abstract: Supervised fine-tuning (SFT) is a commonly used technique to adapt large language models (LLMs) to downstream tasks. In practice, SFT on a full dataset is computationally expensive and sometimes suffers from overfitting or bias amplification. This facilitates the rise of data curation in SFT, which prioritizes the most valuable data to optimze. This work studies the online batch selection family that dynamically scores and filters samples during the training process. However, existing popular methods often (i) rely merely on the utility of data to select a subset while neglecting other crucial factors like diversity, (ii) rely on external resources such as reference models or validation sets, and (iii) incur extra training time over full-dataset training. To address these limitations, this work develops \textbf{UDS (Utility-Diversity Sampling)}, a framework for efficient online batch selection in SFT. UDS leverages the nuclear norm of the logits matrix to capture both data utility and intra-sample diversity, while estimating inter-sample diversity through efficient low-dimensional embedding comparisons with a lightweight memory buffer of historical samples. Such a design eliminates the need for external resources and unnecessary backpropagation, securing computational efficiency. Experiments on multiple benchmarks demonstrate that UDS consistently outperforms state-of-the-art online batch selection methods under varying data budgets, and significantly reduces training time compared to full-dataset fine-tuning. Code is available at https://github.com/gfyddha/UDS.
Authors: Omer Jauhar Khan, Sudais Khan, Hafeez Anwar, Shahzeb Khan, Shams Ul Arifeen
Abstract: Physics Informed Neural Networks (PINNs) are gaining attention for their ability to embed physical laws into deep learning models, which is particularly useful in structural engineering tasks with limited data. This paper aims to explore the use of PINNs to predict the weight of small scale spaghetti bridges, a task relevant to understanding load limits and potential failure modes in simplified structural models. Our proposed framework incorporates physics-based constraints to the prediction model for improved performance. In addition to standard PINNs, we introduce a novel architecture named Physics Informed Kolmogorov Arnold Network (PIKAN), which blends universal function approximation theory with physical insights. The structural parameters provided as input to the model are collected either manually or through computer vision methods. Our dataset includes 15 real bridges, augmented to 100 samples, and our best model achieves an $R^2$ score of 0.9603 and a mean absolute error (MAE) of 10.50 units. From applied perspective, we also provide a web based interface for parameter entry and prediction. These results show that PINNs can offer reliable estimates of structural weight, even with limited data, and may help inform early stage failure analysis in lightweight bridge designs. The complete data and code are available at https://github.com/OmerJauhar/PINNS-For-Spaghetti-Bridges.
URLs: https://github.com/OmerJauhar/PINNS-For-Spaghetti-Bridges.
Authors: Spyros Rigas, Fotios Anagnostopoulos, Michalis Papachristou, Georgios Alexandridis
Abstract: Since their introduction, Kolmogorov-Arnold Networks (KANs) have been successfully applied across several domains, with physics-informed machine learning (PIML) emerging as one of the areas where they have thrived. In the PIML setting, Chebyshev-based physics-informed KANs (cPIKANs) have become the standard due to their computational efficiency. However, like their multilayer perceptron-based counterparts, cPIKANs face significant challenges when scaled to depth, leading to training instabilities that limit their applicability to several PDE problems. To address this, we propose a basis-agnostic, Glorot-like initialization scheme that preserves activation variance and yields substantial improvements in stability and accuracy over the default initialization of cPIKANs. Inspired by the PirateNet architecture, we further introduce Residual-Gated Adaptive KANs (RGA KANs), designed to mitigate divergence in deep cPIKANs where initialization alone is not sufficient. Through empirical tests and information bottleneck analysis, we show that RGA KANs successfully traverse all training phases, unlike baseline cPIKANs, which stagnate in the diffusion phase in specific PDE settings. Evaluations on nine standard forward PDE benchmarks under a fixed training pipeline with adaptive components demonstrate that RGA KANs consistently outperform parameter-matched cPIKANs and PirateNets - often by several orders of magnitude - while remaining stable in settings where the others diverge.
Authors: Seonggyun Lee, Sungjun Lim, Seojin Park, Soeun Cheon, Kyungwoo Song
Abstract: The field of preference optimization has made outstanding contributions to the alignment of language models with human preferences. Despite these advancements, recent methods still rely heavily on substantial paired (labeled) feedback data, leading to substantial resource expenditures. To address these challenges, we study the problem of Semi-Supervised Preference Optimization (SSPO) in which the idea is to learn from both a small number of pairwise preference labels and a large pool of unpaired samples simultaneously. Our key theoretical contribution proves the existence of an optimal reward threshold capable of separating winning and losing responses with high probability, which enables a principled pseudo-labeling of unpaired data. By leveraging these pseudo-labels, SSPO effectively distills latent preferences from large-scale unpaired data, thus maintaining human alignment while drastically reducing acquisition costs. Extensive experiments across datasets validate this remarkable data efficiency; for instance, SSPO trained with Mistral-7B-Instruct on just 1% of UltraFeedback consistently surpasses strong baselines trained on 10% of UltraFeedback.
Authors: Dennis Thumm, Luis Ontaneda Mijares
Abstract: Market generators using deep generative models have shown promise for synthetic financial data generation, but existing approaches lack causal reasoning capabilities essential for counterfactual analysis and risk assessment. We propose a Time-series Neural Causal Model VAE (TNCM-VAE) that combines variational autoencoders with structural causal models to generate counterfactual financial time series while preserving both temporal dependencies and causal relationships. Our approach enforces causal constraints through directed acyclic graphs in the decoder architecture and employs the causal Wasserstein distance for training. We validate our method on synthetic autoregressive models inspired by the Ornstein-Uhlenbeck process, demonstrating superior performance in counterfactual probability estimation with L1 distances as low as 0.03-0.10 compared to ground truth. The model enables financial stress testing, scenario analysis, and enhanced backtesting by generating plausible counterfactual market trajectories that respect underlying causal mechanisms.
Authors: Hossein Rouhvarzi, Anastasis Kratsios
Abstract: Incremental flow-based denoising models have reshaped generative modelling, but their empirical advantage still lacks a rigorous approximation-theoretic foundation. We show that incremental generation is necessary and sufficient for universal flow-based generation on the largest natural class of self-maps of $[0,1]^d$ compatible with denoising pipelines, namely the orientation-preserving homeomorphisms of $[0,1]^d$. All our guarantees are uniform on the underlying maps and hence imply approximation both samplewise and in distribution. Using a new topological-dynamical argument, we first prove an impossibility theorem: the class of all single-step autonomous flows, independently of the architecture, width, depth, or Lipschitz activation of the underlying neural network, is meagre and therefore not universal in the space of orientation-preserving homeomorphisms of $[0,1]^d$. By exploiting algebraic properties of autonomous flows, we conversely show that every orientation-preserving Lipschitz homeomorphism on $[0,1]^d$ can be approximated at rate $O(n^{-1/d})$ by a composition of at most $K_d$ such flows, where $K_d$ depends only on the dimension. Under additional smoothness assumptions, the approximation rate can be made dimension-free, and $K_d$ can be chosen uniformly over the class being approximated. Finally, by linearly lifting the domain into one higher dimension, we obtain structured universal approximation results for continuous functions and for probability measures on $[0,1]^d$, the latter realized as pushforwards of empirical measures with vanishing $1$-Wasserstein error.
Authors: Guangxuan Xiao, Junxian Guo, Kasra Mazaheri, Song Han
Abstract: Mixture of Block Attention (MoBA) (Lu et al., 2025) is a promising building block for efficiently processing long contexts in LLMs by enabling queries to sparsely attend to a small subset of key-value blocks, drastically reducing computational cost. However, the design principles governing MoBA's performance are poorly understood, and it lacks an efficient GPU implementation, hindering its practical adoption. In this paper, we first develop a statistical model to analyze MoBA's underlying mechanics. Our model reveals that performance critically depends on the router's ability to accurately distinguish relevant from irrelevant blocks based on query-key affinities. We derive a signal-to-noise ratio that formally connects architectural parameters to this retrieval accuracy. Guided by our analysis, we identify two key pathways for improvement: using smaller block sizes and applying a short convolution on keys to cluster relevant signals, which enhances routing accuracy. While theoretically better, small block sizes are inefficient on GPUs. To bridge this gap, we introduce FlashMoBA, a hardware-aware CUDA kernel that enables efficient MoBA execution even with the small block sizes our theory recommends. We validate our insights by training LLMs from scratch, showing that our improved MoBA models match the performance of dense attention baselines. FlashMoBA achieves up to 14.7x speedup over FlashAttention-2 for small blocks, making our theoretically-grounded improvements practical. Code is available at: https://github.com/mit-han-lab/flash-moba.
Authors: Shasha Zhou, Mingyu Huang, Jack Cole, Charles Britton, Ming Yin, Jan Wolber, Ke Li
Abstract: The recent proliferation of large language models (LLMs) holds the potential to revolutionize healthcare, with strong capabilities in diverse medical tasks. Yet, deploying LLMs in high-stakes healthcare settings requires rigorous verification and validation to understand any potential harm. This paper investigates the reliability and viability of using medical knowledge graphs (KGs) for the automated factuality evaluation of LLM-generated responses. To ground this investigation, we introduce FAITH, a framework designed to systematically probe the strengths and limitations of this KG-based approach. FAITH operates without reference answers by decomposing responses into atomic claims, linking them to a medical KG, and scoring them based on evidence paths. Experiments on diverse medical tasks with human subjective evaluations demonstrate that KG-grounded evaluation achieves considerably higher correlations with clinician judgments and can effectively distinguish LLMs with varying capabilities. It is also robust to textual variances. The inherent explainability of its scoring can further help users understand and mitigate the limitations of current LLMs. We conclude that while limitations exist, leveraging KGs is a prominent direction for automated factuality assessment in healthcare.
Authors: Haiqing Zhu, Tijana Zrnic, Celestine Mendler-D\"unner
Abstract: On many learning platforms, the optimization criteria guiding model training reflect the priorities of the designer rather than those of the individuals they affect. Consequently, users may act strategically to obtain more favorable outcomes. While past work has studied strategic user behavior on learning platforms, the focus has largely been on strategic responses to a deployed model, without considering the behavior of other users. In contrast, look-ahead reasoning takes into account that user actions are coupled, and -- at scale -- impact future predictions. Within this framework, we first formalize level-k thinking, a concept from behavioral economics, where users aim to outsmart their peers by looking one step ahead. We show that, while convergence to an equilibrium is accelerated, the equilibrium remains the same, providing no benefit of higher-level reasoning for individuals in the long run. Then, we focus on collective reasoning, where users take coordinated actions by optimizing through their joint impact on the model. By contrasting collective with selfish behavior, we characterize the benefits and limits of coordination; a new notion of alignment between the learner's and the users' utilities emerges as a key concept. Look-ahead reasoning can be seen as a generalization of algorithmic collective action; we thus offer the first results characterizing the utility trade-offs of coordination when contesting algorithmic systems.
Authors: Matthijs van der Lende, Juan Cardenas-Cartagena
Abstract: Uncertainty estimation for Reinforcement Learning (RL) is a critical component in control tasks where agents must balance safe exploration and efficient learning. While deep neural networks have enabled breakthroughs in RL, they often lack calibrated uncertainty estimates. We introduce Deep Gaussian Process Proximal Policy Optimization (GPPO), a scalable, model-free actor-critic algorithm that leverages Deep Gaussian Processes (DGPs) to approximate both the policy and value function. GPPO maintains competitive performance with respect to Proximal Policy Optimization on standard high-dimensional continuous control benchmarks while providing well-calibrated uncertainty estimates that can inform safer and more effective exploration.
Authors: Akira Tamamori
Abstract: High-capacity kernel Hopfield networks exhibit a \textit{Ridge of Optimization} characterized by extreme stability. While previously linked to \textit{Spectral Concentration}, its origin remains elusive. Here, we analyze the network dynamics on a statistical manifold, revealing that the Ridge corresponds to the Edge of Stability, a critical boundary where the Fisher Information Matrix becomes singular. We demonstrate that the apparent Euclidean force antagonism is a manifestation of \textit{Dual Equilibrium} in the Riemannian space. This unifies learning dynamics and capacity via the Minimum Description Length principle, offering a geometric theory of self-organized criticality.
Authors: Qingxiao Sun, Tongxuan Liu, Shen Zhang, Siyu Wu, Peijun Yang, Haotian Liang, Menxin Li, Xiaolong Ma, Zhiwei Liang, Ziyi Ren, Minchao Zhang, Xinyu Liu, Ke Zhang, Depei Qian, Hailong Yang
Abstract: Recommendation system delivers substantial economic benefits by providing personalized predictions. Generative recommendation (GR) integrates LLMs to enhance the understanding of long user-item sequences. Despite employing attention-based architectures, GR's workload differs markedly from that of LLM serving. GR typically processes long prompt while producing short, fixed-length outputs, yet the computational cost of each decode phase is especially high due to the large beam width. In addition, since the beam search involves a vast item space, the sorting overhead becomes particularly time-consuming. We propose xGR, a GR-oriented serving system that meets strict low-latency requirements under highconcurrency scenarios. First, xGR unifies the processing of prefill and decode phases through staged computation and separated KV cache. Second, xGR enables early sorting termination and mask-based item filtering with data structure reuse. Third, xGR reconstructs the overall pipeline to exploit multilevel overlap and multi-stream parallelism. Our experiments with real-world recommendation service datasets demonstrate that xGR achieves at least 3.49x throughput compared to the state-of-the-art baseline under strict latency constraints.
Authors: Atalay Denknalbant, Emre Sezdi, Zeki Furkan Kutlu, Polat Goktas
Abstract: Financial exclusion constrains entrepreneurship, increases income volatility, and widens wealth gaps. Underbanked consumers in Istanbul often have no bureau file because their earnings and payments flow through informal channels. To study how such borrowers can be evaluated we create a synthetic dataset of one hundred thousand Istanbul residents that reproduces first quarter 2025 T\"U\.IK census marginals and telecom usage patterns. Retrieval augmented generation feeds these public statistics into the OpenAI o3 model, which synthesises realistic yet private records. Each profile contains seven socio demographic variables and nine alternative attributes that describe phone specifications, online shopping rhythm, subscription spend, car ownership, monthly rent, and a credit card flag. To test the impact of the alternative financial data CatBoost, LightGBM, and XGBoost are each trained in two versions. Demo models use only the socio demographic variables; Full models include both socio demographic and alternative attributes. Across five fold stratified validation the alternative block raises area under the curve by about one point three percentage and lifts balanced \(F_{1}\) from roughly 0.84 to 0.95, a fourteen percent gain. We contribute an open Istanbul 2025 Q1 synthetic dataset, a fully reproducible modeling pipeline, and empirical evidence that a concise set of behavioural attributes can approach bureau level discrimination power while serving borrowers who lack formal credit records. These findings give lenders and regulators a transparent blueprint for extending fair and safe credit access to the underbanked.
Authors: Debu Sinha
Abstract: Retrieval-Augmented Generation (RAG) systems remain susceptible to hallucinations despite grounding in retrieved evidence. While current detection methods leverage embedding similarity and natural language inference (NLI), their reliability in safety-critical settings remains unproven. We apply conformal prediction to RAG hallucination detection, transforming heuristic scores into decision sets with finite-sample coverage guarantees (1-alpha). Using calibration sets of n=600, we demonstrate a fundamental dichotomy: on synthetic hallucinations (Natural Questions), embedding methods achieve 95% coverage with 0% False Positive Rate (FPR). However, on real hallucinations from RLHF-aligned models (HaluEval), the same methods fail catastrophically, yielding 100% FPR at target coverage. We analyze this failure through the lens of distributional tails, showing that while NLI models achieve acceptable AUC (0.81), the "hardest" hallucinations are semantically indistinguishable from faithful responses, forcing conformal thresholds to reject nearly all valid outputs. Crucially, GPT-4 as a judge achieves 7% FPR (95% CI:[3.4%, 13.7%]) on the same data, proving the task is solvable via reasoning but opaque to surface-level semantics--a phenomenon we term the "Semantic Illusion."
Authors: Oliver Stritzel, Nick H\"uhnerbein, Simon Rauch, Itzel Zarate, Lukas Fleischmann, Moike Buck, Attila Lischka, Christian Frey
Abstract: In recent years, Predictive Process Mining (PPM) techniques based on artificial neural networks have evolved as a method for monitoring the future behavior of unfolding business processes and predicting Key Performance Indicators (KPIs). However, many PPM approaches often lack reproducibility, transparency in decision making, usability for incorporating novel datasets and benchmarking, making comparisons among different implementations very difficult. In this paper, we propose SPICE, a Python framework that reimplements three popular, existing baseline deep-learning-based methods for PPM in PyTorch, while designing a common base framework with rigorous configurability to enable reproducible and robust comparison of past and future modelling approaches. We compare SPICE to original reported metrics and with fair metrics on 11 datasets.
Authors: Abhisek Chakraborty, Saptati Datta
Abstract: Differential privacy has emerged as an significant cornerstone in the realm of scientific hypothesis testing utilizing confidential data. In reporting scientific discoveries, Bayesian tests are widely adopted since they effectively circumnavigate the key criticisms of P-values, namely, lack of interpretability and inability to quantify evidence in support of the competing hypotheses. We present a novel differentially private Bayesian hypotheses testing framework that arise naturally under a principled data generative mechanism, inherently maintaining the interpretability of the resulting inferences. Furthermore, by focusing on differentially private Bayes factors based on widely used test statistics, we circumvent the need to model the complete data generative mechanism and ensure substantial computational benefits. We also provide a set of sufficient conditions to establish results on Bayes factor consistency under the proposed framework. The utility of the devised technology is showcased via several numerical experiments.
Authors: Paul Mangold, Sergey Samsonov, Safwan Labbi, Ilya Levin, Reda Alami, Alexey Naumov, Eric Moulines
Abstract: In this paper, we analyze the sample and communication complexity of the federated linear stochastic approximation (FedLSA) algorithm. We explicitly quantify the effects of local training with agent heterogeneity. We show that the communication complexity of FedLSA scales polynomially with the inverse of the desired accuracy $\epsilon$. To overcome this, we propose SCAFFLSA a new variant of FedLSA that uses control variates to correct for client drift, and establish its sample and communication complexities. We show that for statistically heterogeneous agents, its communication complexity scales logarithmically with the desired accuracy, similar to Scaffnew. An important finding is that, compared to the existing results for Scaffnew, the sample complexity scales with the inverse of the number of agents, a property referred to as linear speed-up. Achieving this linear speed-up requires completely new theoretical arguments. We apply the proposed method to federated temporal difference learning with linear function approximation and analyze the corresponding complexity improvements.
Authors: Guiomar Pescador-Barrios, Sarah Filippi, Mark van der Wilk
Abstract: Many machine learning models require setting a parameter that controls their size before training, e.g. number of neurons in DNNs, or inducing points in GPs. Increasing capacity typically improves performance until all the information from the dataset is captured. After this point, computational cost keeps increasing, without improved performance. This leads to the question "How big is big enough?" We investigate this problem for Gaussian processes (single-layer neural networks) in continual learning. Here, data becomes available incrementally, and the final dataset size will therefore not be known before training, preventing the use of heuristics for setting a fixed model size. We develop a method to automatically adjust model size while maintaining near-optimal performance. Our experimental procedure follows the constraint that any hyperparameters must be set without seeing dataset properties, and we show that our method performs well across diverse datasets without the need to adjust its hyperparameter, showing it requires less tuning than others.
Authors: Mathis Gerdes, Pim de Haan, Roberto Bondesan, Miranda C. N. Cheng
Abstract: Continuous normalizing flows are known to be highly expressive and flexible, which allows for easier incorporation of large symmetries and makes them a powerful computational tool for lattice field theories. Building on previous work, we present a general continuous normalizing flow architecture for matrix Lie groups that is equivariant under group transformations. We apply this to lattice gauge theories in two dimensions as a proof of principle and demonstrate competitive performance, showing its potential as a tool for future lattice computations.
Authors: Jie Sun, Junyan Zhang, Qian Xia, Chuanfu Sun, Yumei Chen, Yunjie Yang, Huafeng Liu, Wentao Zhu, Qiegen Liu
Abstract: Dynamic positron emission tomography (PET) images can reveal the distribution of tracers in the organism and the dynamic processes involved in biochemical reactions, and it is widely used in clinical practice. Despite the high effectiveness of dynamic PET imaging in studying the kinetics and metabolic processes of radiotracers. Pro-longed scan times can cause discomfort for both patients and medical personnel. This study proposes a dynamic frame prediction method for dynamic PET imaging, reduc-ing dynamic PET scanning time by applying a multi-module deep learning framework composed of reversible and irreversible modules. The network can predict kinetic parameter images based on the early frames of dynamic PET images, and then generate complete dynamic PET images. In validation experiments with simulated data, our network demonstrated good predictive performance for kinetic parameters and was able to reconstruct high-quality dynamic PET images. Additionally, in clinical data experiments, the network exhibited good generalization performance and attached that the proposed method has promising clinical application prospects.
Authors: Xiaohan Wang, Yunzhe Zhou, Giles Hooker
Abstract: Variable importance is one of the most widely used measures for interpreting machine learning with significant interest from both statistics and machine learning communities. Recently, increasing attention has been directed toward uncertainty quantification in these metrics. Current approaches largely rely on one-step procedures, which, while asymptotically efficient, can present higher sensitivity and instability in finite sample settings. To address these limitations, we propose a novel method by employing the targeted learning (TL) framework, designed to enhance robustness in inference for variable importance metrics. Our approach is particularly suited for conditional permutation variable importance. We show that it (i) retains the asymptotic efficiency of traditional methods, (ii) maintains comparable computational complexity, and (iii) delivers improved accuracy, especially in finite sample contexts. We further support these findings with numerical experiments that illustrate the practical advantages of our method and validate the theoretical results.
Authors: Paul Mangold, Alain Durmus, Aymeric Dieuleveut, Sergey Samsonov, Eric Moulines
Abstract: In this paper, we present a novel analysis of \FedAvg with constant step size, relying on the Markov property of the underlying process. We demonstrate that the global iterates of the algorithm converge to a stationary distribution and analyze its resulting bias and variance relative to the problem's solution. We provide a first-order bias expansion in both homogeneous and heterogeneous settings. Interestingly, this bias decomposes into two distinct components: one that depends solely on stochastic gradient noise and another on client heterogeneity. Finally, we introduce a new algorithm based on the Richardson-Romberg extrapolation technique to mitigate this bias.
Authors: Abderrezzaq Sendjasni, Seif-Eddine Benkabou, Mohamed-Chaker Larabi
Abstract: This article identifies and addresses a fundamental bottleneck in data-driven 360-degree image quality assessment (IQA): the lack of intelligent, sample-level data selection. Hence, we propose a novel framework that introduces a critical refinement step between patches sampling and model training. The core of our contribution is an embedding similarity-based selection algorithm that distills an initial, potentially redundant set of patches into a compact, maximally informative subset. This is formulated as a regularized optimization problem that preserves intrinsic perceptual relationships in a low-dimensional space, using residual analysis to explicitly filter out irrelevant or redundant samples. Extensive experiments on three benchmark datasets (CVIQ, OIQA, MVAQD) demonstrate that our selection enables a baseline model to match or exceed the performance of using all sampled data while keeping only 40-50% of patches. Particularly, we demonstrate the universal applicability of our approach by integrating it with several state-of-the-art IQA models, incleasy to deploy. Most significantly, its value as a generic,uding CNN- and transformer-based architectures, consistently enabling them to maintain or improve performance with 20-40\% reduced computational load. This work establishes that adaptive, post-sampling data refinement is a powerful and widely applicable strategy for achieving efficient and robust 360-degree IQA.
Authors: Peter Chen, Bryan Chang, Olivia A Creasey, Julie Beth Sneddon, Zev J Gartner, Yining Liu
Abstract: 3D cell segmentation methods are often hindered by \emph{oversegmentation}, where a single cell is incorrectly split into multiple fragments. This degrades the final segmentation quality and is notoriously difficult to resolve, as oversegmentation errors often resemble natural gaps between adjacent cells. Our work makes two key contributions. First, for 3D cell segmentation, we are the first work to formulate oversegmentation as a concrete problem and propose a geometric framework to identify and correct these errors. Our approach builds a pre-trained classifier using both 2D geometric and 3D topological features extracted from flawed 3D segmentation results. Second, we introduce a novel metric, Geo-Wasserstein divergence, to quantify changes in 2D geometries. This captures the evolving trends of cell mask shape in a geometry-aware manner. We validate our method through extensive experiments on in-domain plant datasets, including both synthesized and real oversegmented cases, as well as on out-of-domain animal datasets to demonstrate transfer learning performance. An ablation study further highlights the contribution of the Geo-Wasserstein divergence. A clear pipeline is provided for end-users to build pre-trained models to any labeled dataset.
Authors: Shashank Sharma, Janina Hoffmann, Vinay Namboodiri
Abstract: Hierarchical Reinforcement Learning (HRL) agents often struggle with long-horizon visual planning due to their reliance on error-prone distance metrics. We propose Discrete Hierarchical Planning (DHP), a method that replaces continuous distance estimates with discrete reachability checks to evaluate subgoal feasibility. DHP recursively constructs tree-structured plans by decomposing long-term goals into sequences of simpler subtasks, using a novel advantage estimation strategy that inherently rewards shorter plans and generalizes beyond training depths. In addition, to address the data efficiency challenge, we introduce an exploration strategy that generates targeted training examples for the planning modules without needing expert data. Experiments in 25-room navigation environments demonstrate a 100% success rate (vs. 90% baseline). We also present an offline variant that achieves state-of-the-art results on OGBench benchmarks, with up to 71% absolute gains on giant HumanoidMaze tasks, demonstrating our core contributions are architecture-agnostic. The method also generalizes to momentum-based control tasks and requires only log N steps for replanning. Theoretical analysis and ablations validate our design choices.
Authors: Diana Koldasbayeva, Alexey Zaytsev
Abstract: Evaluating the predictive performance of species distribution models (SDMs) under realistic deployment scenarios requires careful handling of spatial and temporal dependencies in the data. Cross-validation (CV) is the standard approach for model evaluation, but its design strongly influences the validity of performance estimates. When SDMs are intended for spatial or temporal transfer, random CV can lead to overoptimistic results due to spatial autocorrelation (SAC) among neighboring observations. We benchmark four machine learning algorithms (GBM, XGBoost, LightGBM, Random Forest) on two real-world presence-absence datasets, a temperate plant and an anadromous fish, using multiple CV designs: random, spatial, spatio-temporal, environmental, and forward-chaining. Two training data usage strategies (LAST FOLD and RETRAIN) are evaluated, with hyperparameter tuning performed within each CV scheme. Model performance is assessed on independent out-of-time test sets using AUC, MAE, and correlation metrics. Random CV overestimates AUC by up to 0.16 and produces MAE values up to 80 percent higher than spatially blocked alternatives. Blocking at the empirical SAC range substantially reduces this bias. Training strategy affects evaluation outcomes: LAST FOLD yields smaller validation-test discrepancies under strong SAC, while RETRAIN achieves higher test AUC when SAC is weaker. Boosted ensemble models consistently perform best under spatially structured CV designs. We recommend a robust SDM workflow based on SAC-aware blocking, blocked hyperparameter tuning, and external temporal validation to improve reliability under spatial and temporal shifts.
Authors: Juheon Lee (Rachel), Lei (Rachel), Chen, Juan Carlos Catana, Hui Wang, Jun Zeng
Abstract: Shape deviation modeling and compensation in additive manufacturing are pivotal for achieving high geometric accuracy and enabling industrial-scale production. Critical challenges persist, including generalizability across complex geometries and adaptability to position-dependent variations in batch production. Traditional methods of controlling geometric deviations often rely on complex parameterized models and repetitive metrology, which can be time-consuming yet not applicable for batch production. In this paper, we present a novel, process-agnostic approach to address the challenge of ensuring geometric precision and accuracy in position-dependent AM production. The proposed GraphCompNet presents a novel computational framework integrating graph-based neural networks with a GAN inspired training paradigm. The framework leverages point cloud representations and dynamic graph convolutional neural networks (DGCNNs) to model intricate geometries while incorporating position-specific thermal and mechanical variations. A two-stage adversarial training process iteratively refines compensated designs using a compensator-predictor architecture, enabling real-time feedback and optimization. Experimental validation across various shapes and positions demonstrates the framework's ability to predict deviations in freeform geometries and adapt to position-dependent batch production conditions, significantly improving compensation accuracy (35 to 65 percent) across the entire printing space, addressing position-dependent variabilities within the print chamber. The proposed method advances the development of a Digital Twin for AM, offering scalable, real-time monitoring and compensation capabilities.
Authors: Kangwei Liu, Mengru Wang, Yujie Luo, Lin Yuan, Mengshu Sun, Lei Liang, Zhiqiang Zhang, Jun Zhou, Bryan Hooi, Shumin Deng
Abstract: Fine-tuning enables large language models (LLMs) to adapt to specific domains, but often compromises their previously established safety alignment. To mitigate the degradation of model safety during fine-tuning, we introduce LookAhead Tuning, a lightweight and effective data-driven approach that preserves safety during fine-tuning. The method introduces two simple strategies that modify training data by previewing partial answer prefixes, thereby minimizing perturbations to the model's initial token distributions and maintaining its built-in safety mechanisms. Comprehensive experiments demonstrate that LookAhead Tuning effectively maintains model safety without sacrificing robust performance on downstream tasks. Our findings position LookAhead Tuning as a reliable and efficient solution for the safe and effective adaptation of LLMs.
Authors: Christine W. Bang, Vanessa Didelez
Abstract: In this paper we consider the use of tiered background knowledge within constraint based causal discovery. Our focus is on settings relaxing causal sufficiency, i.e. allowing for latent variables which may arise because relevant information could not be measured at all, or not jointly, as in the case of multiple overlapping datasets. We first present novel insights into the properties of the 'tiered FCI' (tFCI) algorithm. Building on this, we introduce a new extension of the IOD (integrating overlapping datasets) algorithm incorporating tiered background knowledge, the 'tiered IOD' (tIOD) algorithm. We show that under full usage of the tiered background knowledge tFCI and tIOD are sound, while simple versions of the tIOD and tFCI are sound and complete. We further show that the tIOD algorithm can often be expected to be considerably more efficient and informative than the IOD algorithm even beyond the obvious restriction of the Markov equivalence classes. We provide a formal result on the conditions for this gain in efficiency and informativeness. Our results are accompanied by a series of examples illustrating the exact role and usefulness of tiered background knowledge.
Authors: Gon\c{c}alo Faria, Noah A. Smith
Abstract: Increasing test-time computation has emerged as a promising direction for improving language model performance, particularly in scenarios where model finetuning is impractical or impossible due to computational constraints or private model weights. However, existing test-time search methods using a reward model (RM) often degrade in quality as compute scales, due to the over-optimization of what are inherently imperfect reward proxies. We introduce QAlign, a new test-time alignment approach. As we scale test-time compute, QAlign converges to sampling from the optimal aligned distribution for each individual prompt. By adopting recent advances in Markov chain Monte Carlo for text generation, our method enables better-aligned outputs without modifying the underlying model or even requiring logit access. We demonstrate the effectiveness of QAlign on mathematical reasoning benchmarks (GSM8K and GSM-Symbolic) using a task-specific RM, showing consistent improvements over existing test-time compute methods like best-of-n and majority voting. Furthermore, when applied with more realistic RMs trained on the Tulu 3 preference dataset, QAlign outperforms direct preference optimization (DPO), best-of-n, majority voting, and weighted majority voting on a diverse range of datasets (GSM8K, MATH500, IFEval, MMLU-Redux, and TruthfulQA). A practical solution to aligning language models at test time using additional computation without degradation, our approach expands the limits of the capability that can be obtained from off-the-shelf language models without further training.
Authors: Aleix Alcacer, Irene Epifanio, Sebastian Mair, Morten M{\o}rup
Abstract: Archetypal analysis (AA) was originally proposed in 1994 by Adele Cutler and Leo Breiman as a computational procedure for extracting distinct aspects, so-called archetypes, from observations, with each observational record approximated as a mixture (i.e., convex combination) of these archetypes. AA thereby provides straightforward, interpretable, and explainable representations for feature extraction and dimensionality reduction, facilitating the understanding of the structure of high-dimensional data and enabling wide applications across the sciences. However, AA also faces challenges, particularly as the associated optimization problem is non-convex. This is the first survey that provides researchers and data mining practitioners with an overview of the methodologies and opportunities that AA offers, surveying the many applications of AA across disparate fields of science, as well as best practices for modeling data with AA and its limitations. The survey concludes by explaining crucial future research directions concerning AA.
Authors: Michael L. Wells, Kamel Lahouel, Bruno Jedynak
Abstract: We present a novel kernel-based method for learning multivariate stochastic differential equations (SDEs). The method follows a two-step procedure: we first estimate the drift term function, then the (matrix-valued) diffusion function given the drift. Occupation kernels are integral functionals on a reproducing kernel Hilbert space (RKHS) that aggregate information over a trajectory. Our approach leverages vector-valued occupation kernels for estimating the drift component of the stochastic process. For diffusion estimation, we extend this framework by introducing operator-valued occupation kernels, enabling the estimation of an auxiliary matrix-valued function as a positive semi-definite operator, from which we readily derive the diffusion estimate. This enables us to avoid common challenges in SDE learning, such as intractable likelihoods, by optimizing a reconstruction-error-based objective. We propose a simple learning procedure that retains strong predictive accuracy while using Fenchel duality to promote efficiency. We validate the method on simulated benchmarks and a real-world dataset of Amyloid imaging in healthy and Alzheimer's disease subjects.
Authors: Kingsley Yeon, Promit Ghosal, Mihai Anitescu
Abstract: Efficient matrix trace estimation is essential for scalable computation of log-determinants, matrix norms, and distributional divergences. In many large-scale applications, the matrices involved are too large to store or access in full, making even a single matrix-vector (mat-vec) product infeasible. Instead, one often has access only to small subblocks of the matrix or localized matrix-vector products on restricted index sets. Hutch++ achieves optimal convergence rate but relies on randomized SVD and assumes full mat-vec access, making it difficult to apply in these constrained settings. We propose the Block-Orthonormal Stochastic Lanczos Quadrature (BOLT), which matches Hutch++ accuracy with a simpler implementation based on orthonormal block probes and Lanczos iterations. BOLT builds on the Stochastic Lanczos Quadrature (SLQ) framework, which combines random probing with Krylov subspace methods to efficiently approximate traces of matrix functions, and performs better than Hutch++ in near flat-spectrum regimes. To address memory limitations and partial access constraints, we introduce Subblock SLQ, a variant of BOLT that operates only on small principal submatrices. As a result, this framework yields a proxy KL divergence estimator and an efficient method for computing the Wasserstein-2 distance between Gaussians - both compatible with low-memory and partial-access regimes. We provide theoretical guarantees and demonstrate strong empirical performance across a range of high-dimensional settings.
Authors: Otto Tabell, Santtu Tikka, Juha Karvanen
Abstract: Data fusion, the process of combining observational and experimental data, can enable the identification of causal effects that would otherwise remain non-identifiable. Although identification algorithms have been developed for specific scenarios, do-calculus remains the only general-purpose tool for causal data fusion, particularly when variables are present in some data sources but not others. However, approaches based on do-calculus may encounter computational challenges as the number of variables increases and the causal graph grows in complexity. Consequently, there exists a need to reduce the size of such models while preserving the essential features. For this purpose, we propose pruning (removing unnecessary variables) and clustering (combining variables) as preprocessing operations for causal data fusion. We generalize earlier results on a single data source and derive conditions for applying pruning and clustering in the case of multiple data sources. We give sufficient conditions for inferring the identifiability or non-identifiability of a causal effect in a larger graph based on a smaller graph and show how to obtain the corresponding identifying functional for identifiable causal effects. Examples from epidemiology and social science demonstrate the use of the results.
Authors: Chloe H. Choi, Andrea Zanoni, Daniele E. Schiavazzi, Alison L. Marsden
Abstract: Solving inverse problems in cardiovascular modeling is particularly challenging due to the high computational cost of running high-fidelity simulations. In this work, we focus on Bayesian parameter estimation and explore different methods to reduce the computational cost of sampling from the posterior distribution by leveraging low-fidelity approximations. A common approach is to construct a surrogate model for the high-fidelity simulation itself. Another is to build a surrogate for the discrepancy between high- and low-fidelity models. This discrepancy, which is often easier to approximate, is modeled with either a fully connected neural network or a nonlinear dimensionality reduction technique that enables surrogate construction in a lower-dimensional space. A third possible approach is to treat the discrepancy between the high-fidelity and surrogate models as random noise and estimate its distribution using normalizing flows. This allows us to incorporate the approximation error into the Bayesian inverse problem by modifying the likelihood function. We validate five different methods which are variations of the above on analytical test cases by comparing them to posterior distributions derived solely from high-fidelity models, assessing both accuracy and computational cost. Finally, we demonstrate our approaches on two cardiovascular examples of increasing complexity: a lumped-parameter Windkessel model and a patient-specific three-dimensional anatomy.
Authors: Shagun Maheshwari, Zhengxian Tang, Janghoon Ock, Adeesh Kolluru, Amir Barati Farimani, John R. Kitchin
Abstract: Machine-learning force fields (MLFFs) have emerged as a promising solution for speeding up ab initio molecular dynamics (MD) simulations, where accurate force predictions are critical but often computationally expensive. In this work, we employ GemNet-T, a graph neural network model, as an MLFF and investigate two training strategies: (1) direct training on MD17 (10K samples) without pre-training, and (2) pre-training on the large-scale OC20 dataset followed by fine-tuning on MD17 (10K). While both approaches achieve low force mean absolute errors (MAEs), reaching 5 meV/A per atom, we find that lower force errors do not necessarily guarantee stable MD simulations. Notably, the pre-trained GemNet-T model yields significantly improved simulation stability, sustaining trajectories up to three times longer than the model trained from scratch. By analyzing local properties of the learned force fields, we find that pre-training produces more structured latent representations, smoother force responses to local geometric changes, and more consistent force differences between nearby configurations, all of which contribute to more stable and reliable MD simulations. These findings underscore the value of pre-training on large, diverse datasets to capture complex molecular interactions and highlight that force MAE alone is not always a sufficient metric of MD simulation stability.
Authors: Yuli Slavutsky, David M. Blei
Abstract: Neural networks make accurate predictions but often fail to provide reliable uncertainty estimates, especially under covariate distribution shifts between training and testing. To address this problem, we propose a Bayesian framework for uncertainty estimation that explicitly accounts for covariate shifts. While conventional approaches rely on fixed priors, the key idea of our method is an adaptive prior, conditioned on both training and new covariates. This prior naturally increases uncertainty for inputs that lie far from the training distribution in regions where predictive performance is likely to degrade. To efficiently approximate the resulting posterior predictive distribution, we employ amortized variational inference. Finally, we construct synthetic environments by drawing small bootstrap samples from the training data, simulating a range of plausible covariate shift using only the original dataset. We evaluate our method on both synthetic and real-world data. It yields substantially improved uncertainty estimates under distribution shifts.
Authors: Mina Namazi, Alexander Nemecek, Erman Ayday
Abstract: As large language models (LLMs) are used in sensitive fields, accurately verifying their computational provenance without disclosing their training datasets poses a significant challenge, particularly in regulated sectors such as healthcare, which have strict requirements for dataset use. Traditional approaches either incur substantial computational cost to fully verify the entire training process or leak unauthorized information to the verifier. Therefore, we introduce ZKPROV, a novel cryptographic framework allowing users to verify that the LLM's responses to their prompts are trained on datasets certified by the authorities that own them. Additionally, it ensures that the dataset's content is relevant to the users' queries without revealing sensitive information about the datasets or the model parameters. ZKPROV offers a unique balance between privacy and efficiency by binding training datasets, model parameters, and responses, while also attaching zero-knowledge proofs to the responses generated by the LLM to validate these claims. Our experimental results demonstrate sublinear scaling for generating and verifying these proofs, with end-to-end overhead under 3.3 seconds for models up to 8B parameters, presenting a practical solution for real-world applications. We also provide formal security guarantees, proving that our approach preserves dataset confidentiality while ensuring trustworthy dataset provenance.
Authors: Xiaosheng Zhao, Yang Huang, Guirong Xue, Xiao Kong, Jifeng Liu, Xiaoyu Tang, Timothy C. Beers, Yuan-Sen Ting, A-Li Luo
Abstract: In recent years, large language models (LLMs) have transformed natural language understanding through vast datasets and large-scale parameterization. Inspired by this success, we present SpecCLIP, a foundation model framework that extends LLM-inspired methodologies to stellar spectral analysis. Stellar spectra, akin to structured language, encode rich physical and chemical information about stars. By training foundation models on large-scale spectral datasets, our goal is to learn robust and informative embeddings that support diverse downstream applications. As a proof of concept, SpecCLIP involves pre-training on two spectral types--LAMOST low-resolution and Gaia XP--followed by contrastive alignment using the CLIP (Contrastive Language-Image Pre-training) framework, adapted to associate spectra from different instruments. This alignment is complemented by auxiliary decoders that preserve spectrum-specific information and enable translation (prediction) between spectral types, with the former achieved by maximizing mutual information between embeddings and input spectra. The result is a cross-spectrum framework enabling intrinsic calibration and flexible applications across instruments. We demonstrate that fine-tuning these models on moderate-sized labeled datasets improves adaptability to tasks such as stellar-parameter estimation and chemical-abundance determination. SpecCLIP also enhances the accuracy and precision of parameter estimates benchmarked against external survey data. Additionally, its similarity search and cross-spectrum prediction capabilities offer potential for anomaly detection. Our results suggest that contrastively trained foundation models enriched with spectrum-aware decoders can advance precision stellar spectroscopy. Our code SpecCLIP is publicly available at https://github.com/Xiaosheng-Zhao/SpecCLIP
Authors: Ko Watanabe, Stanislav Frolov, Aya Hassan, David Dembinsky, Adriano Lucieri, Andreas Dengel
Abstract: Recent advances in deep learning and on-device inference could transform routine screening for skin cancers. Along with the anticipated benefits of this technology, potential dangers arise from unforeseen and inherent biases. A significant obstacle is building evaluation datasets that accurately reflect key demographics, including sex, age, and race, as well as other underrepresented groups. To address this, we train a state-of-the-art generative model to generate synthetic data in a controllable manner to assess the fairness of publicly available skin cancer classifiers. To evaluate whether synthetic images can be used as a fairness testing dataset, we prepare a real-image dataset (MILK10K) as a benchmark and compare the True Positive Rate result of three models (DeepGuide, MelaNet, and SkinLesionDensnet). As a result, the classification tendencies observed in each model when tested on real and generated images showed similar patterns across different attribute data sets. We confirm that highly realistic synthetic images facilitate model fairness verification.
Authors: Yushi Feng, Junye Du, Yingying Hong, Qifan Wang, Lequan Yu
Abstract: Existing tool-augmented agentic systems are limited in the real world by (i) black-box reasoning steps that undermine trust of decision-making and pose safety risks, (ii) poor multimodal integration, which is inherently critical for healthcare tasks, and (iii) rigid and computationally inefficient agentic pipelines. We introduce PASS (Probabilistic Agentic Supernet Sampling), the first multimodal framework to address these challenges in the context of Chest X-Ray (CXR) reasoning. PASS adaptively samples agentic workflows over a multi-tool graph, yielding decision paths annotated with interpretable probabilities. Given the complex CXR reasoning task with multimodal medical data, PASS leverages its learned task-conditioned distribution over the agentic supernet. Thus, it adaptively selects the most suitable tool at each supernet layer, offering probability-annotated trajectories for post-hoc audits and directly enhancing medical AI safety. PASS also continuously compresses salient findings into an evolving personalized memory, while dynamically deciding whether to deepen its reasoning path or invoke an early exit for efficiency. To optimize a Pareto frontier balancing performance and cost, we design a novel three-stage training procedure, including expert knowledge warm-up, contrastive path-ranking, and cost-aware reinforcement learning. To facilitate rigorous evaluation, we introduce CAB-E, a comprehensive benchmark for multi-step, safety-critical, free-form CXR reasoning. Experiments across various benchmarks validate that PASS significantly outperforms strong baselines in multiple metrics (e.g., accuracy, LLM-Judge, semantic similarity, etc.) while balancing computational costs, pushing a new paradigm shift towards interpretable, adaptive, and multimodal medical agentic systems.
Authors: Ran Piao, Yuan Lu, Hareld Kemps, Tong Xia, Aaqib Saeed
Abstract: Voice-based health assessment offers unprecedented opportunities for scalable, non-invasive disease screening, yet existing approaches typically focus on single conditions and fail to leverage the rich, multi-faceted information embedded in speech. We present MARVEL (Multi-task Acoustic Representations for Voice-based Health Analysis), a privacy-conscious multitask learning framework that simultaneously detects nine distinct neurological, respiratory, and voice disorders using only derived acoustic features, eliminating the need for raw audio transmission. Our dual-branch architecture employs specialized encoders with task-specific heads sharing a common acoustic backbone, enabling effective cross-condition knowledge transfer. Evaluated on the large-scale Bridge2AI-Voice v2.0 dataset, MARVEL achieves an overall AUROC of 0.78, with exceptional performance on neurological disorders (AUROC = 0.89), particularly for Alzheimer's disease/mild cognitive impairment (AUROC = 0.97). Our framework consistently outperforms single-modal baselines by 5-19% and surpasses state-of-the-art self-supervised models on 7 of 9 tasks, while correlation analysis reveals that the learned representations exhibit meaningful similarities with established acoustic features, indicating that the model's internal representations are consistent with clinically recognized acoustic patterns. By demonstrating that a single unified model can effectively screen for diverse conditions, this work establishes a foundation for deployable voice-based diagnostics in resource-constrained and remote healthcare settings.
Authors: Tasnuva Chowdhury, Tadashi Maeno, Fatih Furkan Akman, Joseph Boudreau, Sankha Dutta, Shengyu Feng, Adolfy Hoisie, Kuan-Chieh Hsu, Raees Khan, Jaehyung Kim, Ozgur O. Kilic, Scott Klasky, Alexei Klimentov, Tatiana Korchuganova, Verena Ingrid Martinez Outschoorn, Paul Nilsson, David K. Park, Norbert Podhorszki, Yihui Ren, John Rembrandt Steele, Fr\'ed\'eric Suter, Sairam Sri Vatsavai, Torre Wenaus, Wei Yang, Yiming Yang, Shinjae Yoo
Abstract: The collaborative efforts of large communities in science experiments, often comprising thousands of global members, reflect a monumental commitment to exploration and discovery. Recently, advanced and complex data processing has gained increasing importance in science experiments. Data processing workflows typically consist of multiple intricate steps, and the precise specification of resource requirements is crucial for each step to allocate optimal resources for effective processing. Estimating resource requirements in advance is challenging due to a wide range of analysis scenarios, varying skill levels among community members, and the continuously increasing spectrum of computing options. One practical approach to mitigate these challenges involves initially processing a subset of each step to measure precise resource utilization from actual processing profiles before completing the entire step. While this two-staged approach enables processing on optimal resources for most of the workflow, it has drawbacks such as initial inaccuracies leading to potential failures and suboptimal resource usage, along with overhead from waiting for initial processing completion, which is critical for fast-turnaround analyses. In this context, our study introduces a novel pipeline of machine learning models within a comprehensive workflow management system, the Production and Distributed Analysis (PanDA) system. These models employ advanced machine learning techniques to predict key resource requirements, overcoming challenges posed by limited upfront knowledge of characteristics at each step. Accurate forecasts of resource requirements enable informed and proactive decision-making in workflow management, enhancing the efficiency of handling diverse, complex workflows across heterogeneous resources.
Authors: Ali Reza Ibrahimzada, Brandon Paulsen, Reyhaneh Jabbarvand, Joey Dodds, Daniel Kroening
Abstract: Code translation transforms source code from one programming language (PL) to another. Validating the functional equivalence of translation and repairing, if necessary, are critical steps in code translation. Existing automated validation and repair approaches struggle to generalize to many PLs due to high engineering overhead, and they rely on existing and often inadequate test suites, which results in false claims of equivalence and ineffective translation repair. We develop MatchFixAgent, a large language model (LLM)-based, PL-agnostic framework for equivalence validation and repair of translations. MatchFixAgent features a multi-agent architecture that divides equivalence validation into several sub-tasks to ensure thorough and consistent semantic analysis of the translation. Then it feeds this analysis to test agent to write and execute tests. Upon observing a test failure, the repair agent attempts to fix the translation bug. The final (in)equivalence decision is made by the verdict agent, considering semantic analyses and test execution results. We compare MatchFixAgent's validation and repair results with four repository-level code translation techniques. We use 2,219 translation pairs from their artifacts, which cover 6 PL pairs, and are collected from 24 GitHub projects totaling over 900K lines of code. Our results demonstrate that MatchFixAgent produces (in)equivalence verdicts for 99.2% of translation pairs, with the same equivalence validation result as prior work on 72.8% of them. When MatchFixAgent's result disagrees with prior work, we find that 60.7% of the time MatchFixAgent's result is actually correct. In addition, we show that MatchFixAgent can repair 50.6% of inequivalent translation, compared to prior work's 18.5%. This demonstrates that MatchFixAgent is far more adaptable to many PL pairs than prior work, while producing highly accurate validation results.
Authors: Adam Lahouari, Jutta Rogal, Mark E. Tuckerman
Abstract: Machine learning interatomic potentials (MLIPs) have become powerful tools to extend molecular simulations beyond the limits of quantum methods, offering near-quantum accuracy at much lower computational cost. Yet, developing reliable MLIPs remains difficult because it requires generating high-quality datasets, preprocessing atomic structures, and carefully training and validating models. In this work, we introduce an Automated Machine Learning Pipeline (AMLP) that unifies the entire workflow from dataset creation to model validation. AMLP employs large-language-model agents to assist with electronic-structure code selection, input preparation, and output conversion, while its analysis suite (AMLP-Analysis), based on ASE supports a range of molecular simulations. The pipeline is built on the MACE architecture and validated on acridine polymorphs, where, with a straightforward fine-tuning of a foundation model, mean absolute errors of ~1.7 meV/atom in energies and ~7.0 meV/{\AA} in forces are achieved. The fitted MLIP reproduces DFT geometries with sub-{\AA} accuracy and demonstrates stability during molecular dynamics simulations in the microcanonical and canonical ensembles.
Authors: Han Yuan, Yue Zhao, Li Zhang, Wuqiong Luo, Zheng Ma
Abstract: Structured output from large language models (LLMs) has enhanced efficiency in processing generated information and is increasingly adopted in industrial applications. Prior studies have investigated the impact of structured output on LLMs' generation quality, often presenting one-way findings. Some suggest that structured format enhances completeness and factual accuracy, while others argue that it restricts the reasoning capacity of LLMs and leads to reductions in standard evaluation metrics. Potential limitations of these assessments include restricted testing scenarios, weakly controlled comparative settings, and reliance on coarse metrics. In this work, we present a refined analysis using causal inference. Based on one assumed and two guaranteed constraints, we derive five potential causal structures characterizing the influence of structured output on LLMs' generation: (1) collider without m-bias, (2) collider with m-bias, (3) single cause from instruction, (4) single cause from output format, and (5) independence. Across seven public and one developed reasoning tasks, we find that coarse metrics report positive, negative, or neutral effects of structured output on GPT-4o's generation. However, causal inference reveals no causal impact in 43 out of 48 scenarios. In the remaining 5, 3 involve multifaceted causal structures influenced by concrete instructions. Further experiments show that OpenAI-o3 are more resilient to output formats than general-purpose GPT-4o and GPT-4.1, highlighting an unaware advantage of reasoning models.
Authors: Anne Gagneux, S\'egol\`ene Martin, R\'emi Gribonval, Mathurin Massias
Abstract: Flow matching has achieved remarkable success, yet the factors influencing the quality of its generation process remain poorly understood. In this work, we adopt a denoising perspective and design a framework to empirically probe the generation process. Laying down the formal connections between flow matching models and denoisers, we provide a common ground to compare their performances on generation and denoising. This enables the design of principled and controlled perturbations to influence sample generation: noise and drift. This leads to new insights on the distinct dynamical phases of the generative process, enabling us to precisely characterize at which stage of the generative process denoisers succeed or fail and why this matters.
Authors: Giorgio Palma, Andrea Serani, Matteo Diez
Abstract: In this study, we present and validate an ensemble-based Hankel Dynamic Mode Decomposition with control (HDMDc) for uncertainty-aware seakeeping predictions of a high-speed catamaran, namely the Delft 372 model. Experimental measurements (time histories) of wave elevation at the longitudinal center of gravity, heave, pitch, notional flight-deck velocity, notional bridge acceleration, and total resistance were collected from irregular wave basin tests on a 1:33.3 scale replica of the Delft 372 model under sea state 5 conditions at Fr = 0.425, and organized into training, validation, and test sets. The HDMDc algorithm constructs an equation-free linear reduced-order model of the seakeeping vessel by augmenting states and inputs with their time-lagged copies to capture nonlinear and memory effects. Two ensembling strategies, namely Bayesian HDMDc (BHDMDc), which samples hyperparameters considered stochastic variables with prior distribution to produce posterior mean forecasts with confidence intervals, and Frequentist HDMDc (FHDMDc), which aggregates multiple model obtained over data subsets, are compared in providing seakeeping prediction and uncertainty quantification. The FHDMDc approach is found to improve the accuracy of the predictions compared to the deterministic counterpart, also providing robust uncertainty estimation; whereas the application of BHDMDc to the present test case is not found beneficial in comparison to the deterministic model. FHDMDc-derived probability density functions for the motions closely match both experimental data and URANS results, demonstrating reliable and computationally efficient seakeeping prediction for design and operational support.
Authors: Salvish Goomanee, Andi Han, Pratik Jawanpuria, Bamdev Mishra
Abstract: This work extends the recently introduced Alpha-Procrustes family of Riemannian metrics for symmetric positive definite (SPD) matrices by incorporating generalized versions of the Bures-Wasserstein (GBW), Log-Euclidean, and Wasserstein distances. While the Alpha-Procrustes framework has unified many classical metrics in both finite- and infinite- dimensional settings, it previously lacked the structural components necessary to realize these generalized forms. We introduce a formalism based on unitized Hilbert-Schmidt operators and an extended Mahalanobis norm that allows the construction of robust, infinite-dimensional generalizations of GBW and Log-Hilbert-Schmidt distances. Our approach also incorporates a learnable regularization parameter that enhances geometric stability in high-dimensional comparisons. Preliminary experiments reproducing benchmarks from the literature demonstrate the improved performance of our generalized metrics, particularly in scenarios involving comparisons between datasets of varying dimension and scale. This work lays a theoretical and computational foundation for advancing robust geometric methods in machine learning, statistical inference, and functional data analysis.
Authors: Asmit Bandyopadhyay, Anindita Das Bhattacharjee, Rakesh Das
Abstract: Hyperspectral image (HSI) classification faces critical challenges, including high spectral dimensionality, complex spectral-spatial correlations, and limited training samples with severe class imbalance. While CNNs excel at local feature extraction and transformers capture long-range dependencies, their isolated application yields suboptimal results due to quadratic complexity and insufficient inductive biases. We propose CLAReSNet (Convolutional Latent Attention Residual Spectral Network), a hybrid architecture that integrates multi-scale convolutional extraction with transformer-style attention via an adaptive latent bottleneck. The model employs a multi-scale convolutional stem with deep residual blocks and an enhanced Convolutional Block Attention Module for hierarchical spatial features, followed by spectral encoder layers combining bidirectional RNNs (LSTM/GRU) with Multi-Scale Spectral Latent Attention (MSLA). MSLA reduces complexity from $\mathcal{O}(T^2D)$ to $\mathcal{O}(T\log(T)D)$ by adaptive latent token allocation (8-64 tokens) that scales logarithmically with the sequence length. Hierarchical cross-attention fusion dynamically aggregates multi-level representations for robust classification. Experiments conducted on the Indian Pines and Salinas datasets show state-of-the-art performance, achieving overall accuracies of 99.71% and 99.96%, significantly surpassing HybridSN, SSRN, and SpectralFormer. The learned embeddings exhibit superior inter-class separability and compact intra-class clustering, validating CLAReSNet's effectiveness under severe class imbalance.
Authors: Dimitris Oikonomou, Nicolas Loizou
Abstract: The stochastic Polyak step size (SPS) has proven to be a promising choice for stochastic gradient descent (SGD), delivering competitive performance relative to state-of-the-art methods on smooth convex and non-convex optimization problems, including deep neural network training. However, extensions of this approach to non-smooth settings remain in their early stages, often relying on interpolation assumptions or requiring knowledge of the optimal solution. In this work, we propose a novel SPS variant, Safeguarded SPS (SPS$_{safe}$), for the stochastic subgradient method, and provide rigorous convergence guarantees for non-smooth convex optimization with no need for strong assumptions. We further incorporate momentum into the update rule, yielding equally tight theoretical results. On non-smooth convex benchmarks, our experiments are consistent with the theoretical predictions on how the safeguard affects the convergence neighborhood. On deep neural networks the proposed step size achieves competitive performance to existing adaptive baselines and exhibits stable behavior across a wide range of problem settings. Moreover, in these experiments, the gradient norms under our step size do not collapse to (near) zero, indicating robustness to vanishing gradients.
Authors: Karthik Prabhakar, Durgamadhab Mishra
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: Boxuan Lyu, Haiyue Song, Hidetaka Kamigaito, Chenchen Ding, Hideki Tanaka, Masao Utiyama, Kotaro Funakoshi, Manabu Okumura
Abstract: Error Span Detection (ESD) extends automatic machine translation (MT) evaluation by localizing translation errors and labeling their severity. Current generative ESD methods typically use Maximum a Posteriori (MAP) decoding, assuming that the model-estimated probabilities are perfectly correlated with similarity to the human annotation, but we often observe higher likelihood assigned to an incorrect annotation than to the human one. We instead apply Minimum Bayes Risk (MBR) decoding to generative ESD. We use a sentence- or span-level similarity function for MBR decoding, which selects candidate hypotheses based on their approximate similarity to the human annotation. Experimental results on the WMT24 Metrics Shared Task show that MBR decoding significantly improves span-level performance and generally matches or outperforms MAP at the system and sentence levels. To reduce the computational cost of MBR decoding, we further distill its decisions into a model decoded via greedy search, removing the inference-time latency bottleneck.
Authors: Fabian Fuchs, Mario Ruben Fernandez, Norman Ettrich, Janis Keuper
Abstract: Seismic processing transforms raw data into subsurface images essential for geophysical applications. Traditional methods face challenges, such as noisy data, and manual parameter tuning, among others. Recently deep learning approaches have proposed alternative solutions to some of these problems. However, important challenges of existing deep learning approaches are spatially inconsistent results across neighboring seismic gathers and lack of user-control. We address these limitations by introducing ContextSeisNet, an in-context learning model, to seismic demultiple processing. Our approach conditions predictions on a support set of spatially related example pairs: neighboring common-depth point gathers from the same seismic line and their corresponding labels. This allows the model to learn task-specific processing behavior at inference time by observing how similar gathers should be processed, without any retraining. This method provides both flexibility through user-defined examples and improved lateral consistency across seismic lines. On synthetic data, ContextSeisNet outperforms a U-Net baseline quantitatively and demonstrates enhanced spatial coherence between neighboring gathers. On field data, our model achieves superior lateral consistency compared to both traditional Radon demultiple and the U-Net baseline. Relative to the U-Net, ContextSeisNet also delivers improved near-offset performance and more complete multiple removal. Notably, ContextSeisNet achieves comparable field data performance despite being trained on 90% less data, demonstrating substantial data efficiency. These results establish ContextSeisNet as a practical approach for spatially consistent seismic demultiple with potential applicability to other seismic processing tasks.
Authors: Rheeya Uppaal, Phu Mon Htut, Min Bai, Nikolaos Pappas, Zheng Qi, Sandesh Swamy
Abstract: Reasoning-augmented vision language models (VLMs) generate explicit chains of thought that promise greater capability and transparency but also introduce new failure modes: models may reach correct answers via visually unfaithful intermediate steps, or reason faithfully yet fail on the final prediction. Standard evaluations that only measure final-answer accuracy cannot distinguish these behaviors. We introduce the visual faithfulness of reasoning chains as a distinct evaluation dimension, focusing on whether the perception steps of a reasoning chain are grounded in the image. We propose a training- and reference-free framework that decomposes chains into perception versus reasoning steps and uses off-the-shelf VLM judges for step-level faithfulness, additionally verifying this approach through a human meta-evaluation. Building on this metric, we present a lightweight self-reflection procedure that detects and locally regenerates unfaithful perception steps without any training. Across multiple reasoning-trained VLMs and perception-heavy benchmarks, our method reduces Unfaithful Perception Rate while preserving final-answer accuracy, improving the reliability of multimodal reasoning.
Authors: Kei Saito
Abstract: Current artificial intelligence systems, despite remarkable capabilities in text generation and pattern recognition, exhibit a fundamental architectural limitation: they resolve ambiguity prematurely. This premature semantic collapse -- the tendency to collapse multiple valid interpretations into a single output -- stems from classical identity assumptions embedded in standard neural architectures. We propose Non-Resolution Reasoning (NRR), a computational framework that treats ambiguity retention as a valid reasoning mode rather than a defect to be eliminated. NRR introduces three core principles: (1) Non-Identity ($A \neq A$) -- the same symbol refers to different entities across contexts; (2) Approximate Identity ($A \approx A$) -- entities share partial structural overlap without being identical; and (3) Non-Resolution -- conflicting interpretations can coexist without forced convergence. We formalize these principles through three architectural components: Multi-Vector Embeddings for context-dependent representation, Non-Collapsing Attention for parallel interpretation retention, and Contextual Identity Tracking (CIT) for maintaining $A \neq A$ across inference. We demonstrate NRR's advantages through case studies in paradox handling, creative generation, and context-dependent reasoning. Crucially, we provide a minimal empirical validation on a synthetic context-shift task where an NRR-lite model achieves 90.9% out-of-distribution accuracy compared to 9.1% for standard architectures, demonstrating that ambiguity preservation enables structural generalization. NRR challenges the assumption that meaning must collapse to be useful, offering a foundation for AI systems capable of sophisticated ambiguity handling and creative reasoning. The question is not whether AI should resolve ambiguity, but when, how, and under whose control.
Authors: Georg Siedel, Rojan Regmi, Abhirami Anand, Weijia Shao, Silvia Vock, Andrey Morozov
Abstract: This paper proposes a training data augmentation pipeline that combines synthetic image data with neural style transfer in order to address the vulnerability of deep vision models to common corruptions. We show that although applying style transfer on synthetic images degrades their quality with respect to the common Frechet Inception Distance (FID) metric, these images are surprisingly beneficial for model training. We conduct a systematic empirical analysis of the effects of both augmentations and their key hyperparameters on the performance of image classifiers. Our results demonstrate that stylization and synthetic data complement each other well and can be combined with popular rule-based data augmentation techniques such as TrivialAugment, while not working with others. Our method achieves state-of-the-art corruption robustness on several small-scale image classification benchmarks, reaching 93.54%, 74.9% and 50.86% robust accuracy on CIFAR-10-C, CIFAR-100-C and TinyImageNet-C, respectively
Authors: Jonas Pai, Liam Achenbach, Victoriano Montesinos, Benedek Forrai, Oier Mees, Elvis Nava
Abstract: Prevailing Vision-Language-Action Models (VLAs) for robotic manipulation are built upon vision-language backbones pretrained on large-scale, but disconnected static web data. As a result, despite improved semantic generalization, the policy must implicitly infer complex physical dynamics and temporal dependencies solely from robot trajectories. This reliance creates an unsustainable data burden, necessitating continuous, large-scale expert data collection to compensate for the lack of innate physical understanding. We contend that while vision-language pretraining effectively captures semantic priors, it remains blind to physical causality. A more effective paradigm leverages video to jointly capture semantics and visual dynamics during pretraining, thereby isolating the remaining task of low-level control. To this end, we introduce mimic-video, a novel Video-Action Model (VAM) that pairs a pretrained Internet-scale video model with a flow matching-based action decoder conditioned on its latent representations. The decoder serves as an Inverse Dynamics Model (IDM), generating low-level robot actions from the latent representation of video-space action plans. Our extensive evaluation shows that our approach achieves state-of-the-art performance on simulated and real-world robotic manipulation tasks, improving sample efficiency by 10x and convergence speed by 2x compared to traditional VLA architectures.