Authors: Wenhao Wu, Fuhong Liu, Haoru Li, Zican Hu, Daoyi Dong, Chunlin Chen, Zhi Wang
Abstract: In-context reinforcement learning (ICRL) has emerged as a promising paradigm for adapting RL agents to downstream tasks through prompt conditioning. However, two notable challenges remain in fully harnessing in-context learning within RL domains: the intrinsic multi-modality of the state-action-reward data and the diverse, heterogeneous nature of decision tasks. To tackle these challenges, we propose \textbf{T2MIR} (\textbf{T}oken- and \textbf{T}ask-wise \textbf{M}oE for \textbf{I}n-context \textbf{R}L), an innovative framework that introduces architectural advances of mixture-of-experts (MoE) into transformer-based decision models. T2MIR substitutes the feedforward layer with two parallel layers: a token-wise MoE that captures distinct semantics of input tokens across multiple modalities, and a task-wise MoE that routes diverse tasks to specialized experts for managing a broad task distribution with alleviated gradient conflicts. To enhance task-wise routing, we introduce a contrastive learning method that maximizes the mutual information between the task and its router representation, enabling more precise capture of task-relevant information. The outputs of two MoE components are concatenated and fed into the next layer. Comprehensive experiments show that T2MIR significantly facilitates in-context learning capacity and outperforms various types of baselines. We bring the potential and promise of MoE to ICRL, offering a simple and scalable architectural enhancement to advance ICRL one step closer toward achievements in language and vision communities. Our code is available at https://github.com/NJU-RL/T2MIR.
Authors: Zishan Shu, Yufan Deng, Hongyu Zhang, Zhiwei Nie, Jie Chen
Abstract: Activity cliff prediction is a critical task in drug discovery and material design. Existing computational methods are limited to handling single binding targets, which restricts the applicability of these prediction models. In this paper, we present the Multi-Grained Target Perception network (MTPNet) to incorporate the prior knowledge of interactions between the molecules and their target proteins. Specifically, MTPNet is a unified framework for activity cliff prediction, which consists of two components: Macro-level Target Semantic (MTS) guidance and Micro-level Pocket Semantic (MPS) guidance. By this way, MTPNet dynamically optimizes molecular representations through multi-grained protein semantic conditions. To our knowledge, it is the first time to employ the receptor proteins as guiding information to effectively capture critical interaction details. Extensive experiments on 30 representative activity cliff datasets demonstrate that MTPNet significantly outperforms previous approaches, achieving an average RMSE improvement of 18.95% on top of several mainstream GNN architectures. Overall, MTPNet internalizes interaction patterns through conditional deep learning to achieve unified predictions of activity cliffs, helping to accelerate compound optimization and design. Codes are available at: https://github.com/ZishanShu/MTPNet.
Authors: Zhihao Tang, Chaozhuo Li, Litian Zhang, Xi Zhang
Abstract: Early prediction of Mild Cognitive Impairment (MCI) conversion is hampered by a trade-off between immediacy--making fast predictions from a single baseline sMRI--and accuracy--leveraging longitudinal scans to capture disease progression. We propose MCI-Diff, a diffusion-based framework that synthesizes clinically plausible future sMRI representations directly from baseline data, achieving both real-time risk assessment and high predictive performance. First, a multi-task sequence reconstruction strategy trains a shared denoising network on interpolation and extrapolation tasks to handle irregular follow-up sampling and learn robust latent trajectories. Second, an LLM-driven "linguistic compass" is introduced for clinical plausibility sampling: generated feature candidates are quantized, tokenized, and scored by a fine-tuned language model conditioned on expected structural biomarkers, guiding autoregressive generation toward realistic disease patterns. Experiments on ADNI and AIBL cohorts show that MCI-Diff outperforms state-of-the-art baselines, improving early conversion accuracy by 5-12%.
Authors: Yuxuan Yue, Zukang Xu, Zhihang Yuan, Dawei Yang, Jianglong Wu, Liqiang Nie
Abstract: Large Language Models (LLMs) face significant challenges in edge deployment due to their massive parameter scale. Vector Quantization (VQ), a clustering-based quantization method, serves as a prevalent solution to this issue for its extremely low-bit (even at 2-bit) and considerable accuracy. Since a vector is a quantity in mathematics and physics that has both direction and magnitude, existing VQ works typically quantize them in a coupled manner. However, we find that direction exhibits significantly greater sensitivity to quantization compared to the magnitude. For instance, when separately clustering the directions and magnitudes of weight vectors in LLaMA-2-7B, the accuracy drop of zero-shot tasks are 46.5\% and 2.3\%, respectively. This gap even increases with the reduction of clustering centers. Further, Euclidean distance, a common metric to access vector similarities in current VQ works, places greater emphasis on reducing the magnitude error. This property is contrary to the above finding, unavoidably leading to larger quantization errors. To these ends, this paper proposes Polar Coordinate Decoupled Vector Quantization (PCDVQ), an effective and efficient VQ framework consisting of two key modules: 1) Polar Coordinate Decoupling (PCD), which transforms vectors into their polar coordinate representations and perform independent quantization of the direction and magnitude parameters.2) Distribution Aligned Codebook Construction (DACC), which optimizes the direction and magnitude codebooks in accordance with the source distribution. Experimental results show that PCDVQ outperforms baseline methods at 2-bit level by at least 1.5\% zero-shot accuracy, establishing a novel paradigm for accurate and highly compressed LLMs.
Authors: Zikang Liu, Tongtian Yue, Yepeng Tang, Longteng Guo, Junxian Cai, Qingbin Liu, Xi Chen, Jing Liu
Abstract: Group Relative Policy Optimization (GRPO) enhances policy learning by computing gradients from relative comparisons among candidate outputs that share a common input prefix. Despite its effectiveness, GRPO introduces substantial computational overhead when processing long shared prefixes, which must be redundantly encoded for each group member. This inefficiency becomes a major scalability bottleneck in long-context learning scenarios. We propose Prefix Grouper, an efficient GRPO training algorithm that eliminates redundant prefix computation via a Shared-Prefix Forward strategy. In particular, by restructuring self-attention into two parts, our method enables the shared prefix to be encoded only once, while preserving full differentiability and compatibility with end-to-end training. We provide both theoretical and empirical evidence that Prefix Grouper is training-equivalent to standard GRPO: it yields identical forward outputs and backward gradients, ensuring that the optimization dynamics and final policy performance remain unchanged. Empirically, our experiments confirm that Prefix Grouper achieves consistent results while significantly reducing the computational cost of training, particularly in long-prefix scenarios. The proposed method is fully plug-and-play: it is compatible with existing GRPO-based architectures and can be seamlessly integrated into current training pipelines as a drop-in replacement, requiring no structural modifications and only minimal changes to input construction and attention computation. Prefix Grouper enables the use of larger group sizes under the same computational budget, thereby improving the scalability of GRPO to more complex tasks and larger models. Code is now available at https://github.com/johncaged/PrefixGrouper
Authors: Thomas Massena (IRIT, DTIPG - SNCF, UT3), L\'eo and\'eol (IMT, DTIPG - SNCF, UT3), Thibaut Boissin (IRIT, UT3), Franck Mamalet (IRIT, UT3), Corentin Friedrich (IRIT, UT3), Mathieu Serrurier (IRIT, UT3), S\'ebastien Gerchinovitz (IMT)
Abstract: Conformal Prediction (CP) has proven to be an effective post-hoc method for improving the trustworthiness of neural networks by providing prediction sets with finite-sample guarantees. However, under adversarial attacks, classical conformal guarantees do not hold anymore: this problem is addressed in the field of Robust Conformal Prediction. Several methods have been proposed to provide robust CP sets with guarantees under adversarial perturbations, but, for large scale problems, these sets are either too large or the methods are too computationally demanding to be deployed in real life scenarios. In this work, we propose a new method that leverages Lipschitz-bounded networks to precisely and efficiently estimate robust CP sets. When combined with a 1-Lipschitz robust network, we demonstrate that our lip-rcp method outperforms state-of-the-art results in both the size of the robust CP sets and computational efficiency in medium and large-scale scenarios such as ImageNet. Taking a different angle, we also study vanilla CP under attack, and derive new worst-case coverage bounds of vanilla CP sets, which are valid simultaneously for all adversarial attack levels. Our lip-rcp method makes this second approach as efficient as vanilla CP while also allowing robustness guarantees.
Authors: Manon Renault (IMT Atlantique), Hamoud Younes (IMT Atlantique), Hugo Tessier (IMT Atlantique), Ronan Le Roy (IMT Atlantique), Bastien Pasdeloup (IMT Atlantique), Mathieu L\'eonardon (IMT Atlantique)
Abstract: Package monitoring is an important topic in industrial applications, with significant implications for operational efficiency and ecological sustainability. In this study, we propose an approach that employs an embedded system, placed on reusable packages, to detect their state (on a Forklift, in a Truck, or in an undetermined location). We aim to design a system with a lifespan of several years, corresponding to the lifespan of reusable packages. Our analysis demonstrates that maximizing device lifespan requires minimizing wake time. We propose a pipeline that includes data processing, training, and evaluation of the deep learning model designed for imbalanced, multiclass time series data collected from an embedded sensor. The method uses a one-dimensional Convolutional Neural Network architecture to classify accelerometer data from the IoT device. Before training, two data augmentation techniques are tested to solve the imbalance problem of the dataset: the Synthetic Minority Oversampling TEchnique and the ADAptive SYNthetic sampling approach. After training, compression techniques are implemented to have a small model size. On the considered twoclass problem, the methodology yields a precision of 94.54% for the first class and 95.83% for the second class, while compression techniques reduce the model size by a factor of four. The trained model is deployed on the IoT device, where it operates with a power consumption of 316 mW during inference.
Authors: Tongda Sun, Chen Yin, Huailiang Zheng, Yining Dong
Abstract: Health indicator (HI) plays a key role in degradation assessment and prognostics of rolling bearings. Although various HI construction methods have been investigated, most of them rely on expert knowledge for feature extraction and overlook capturing dynamic information hidden in sequential degradation processes, which limits the ability of the constructed HI for degradation trend representation and prognostics. To address these concerns, a novel dynamic HI that considers HI-level temporal dependence is constructed through an unsupervised framework. Specifically, a degradation feature learning module composed of a skip-connection-based autoencoder first maps raw signals to a representative degradation feature space (DFS) to automatically extract essential degradation features without the need for expert knowledge. Subsequently, in this DFS, a new HI-generating module embedded with an inner HI-prediction block is proposed for dynamic HI construction, where the temporal dependence between past and current HI states is guaranteed and modeled explicitly. On this basis, the dynamic HI captures the inherent dynamic contents of the degradation process, ensuring its effectiveness for degradation tendency modeling and future degradation prognostics. The experiment results on two bearing lifecycle datasets demonstrate that the proposed HI construction method outperforms comparison methods, and the constructed dynamic HI is superior for prognostic tasks.
Authors: Yiyu Lin, Yan Wang, You Zhou, Xinye Ni, Jiahui Wu, Sen Yang
Abstract: As a core mechanism of epigenetic regulation in eukaryotes, protein post-translational modifications (PTMs) require precise prediction to decipher dynamic life activity networks. To address the limitations of existing deep learning models in cross-modal feature fusion, domain generalization, and architectural optimization, this study proposes UniPTMs: the first unified framework for multi-type PTM prediction. The framework innovatively establishes a "Master-Slave" dual-path collaborative architecture: The master path dynamically integrates high-dimensional representations of protein sequences, structures, and evolutionary information through a Bidirectional Gated Cross-Attention (BGCA) module, while the slave path optimizes feature discrepancies and recalibration between structural and traditional features using a Low-Dimensional Fusion Network (LDFN). Complemented by a Multi-scale Adaptive convolutional Pyramid (MACP) for capturing local feature patterns and a Bidirectional Hierarchical Gated Fusion Network (BHGFN) enabling multi-level feature integration across paths, the framework employs a Hierarchical Dynamic Weighting Fusion (HDWF) mechanism to intelligently aggregate multimodal features. Enhanced by a novel Hierarchical Contrastive loss function for feature consistency optimization, UniPTMs demonstrates significant performance improvements (3.2%-11.4% MCC and 4.2%-14.3% AP increases) over state-of-the-art models across five modification types and transcends the Single-Type Prediction Paradigm. To strike a balance between model complexity and performance, we have also developed a lightweight variant named UniPTMs-mini.
Authors: Thanh Vinh Vo, Young Lee, Haozhe Ma, Chien Lu, Tze-Yun Leong
Abstract: Hidden confounders that influence both states and actions can bias policy learning in reinforcement learning (RL), leading to suboptimal or non-generalizable behavior. Most RL algorithms ignore this issue, learning policies from observational trajectories based solely on statistical associations rather than causal effects. We propose DoSAC (Do-Calculus Soft Actor-Critic with Backdoor Adjustment), a principled extension of the SAC algorithm that corrects for hidden confounding via causal intervention estimation. DoSAC estimates the interventional policy $\pi(a | \mathrm{do}(s))$ using the backdoor criterion, without requiring access to true confounders or causal labels. To achieve this, we introduce a learnable Backdoor Reconstructor that infers pseudo-past variables (previous state and action) from the current state to enable backdoor adjustment from observational data. This module is integrated into a soft actor-critic framework to compute both the interventional policy and its entropy. Empirical results on continuous control benchmarks show that DoSAC outperforms baselines under confounded settings, with improved robustness, generalization, and policy reliability.
Authors: Andrei Mircea, Supriyo Chakraborty, Nima Chitsazan, Irina Rish, Ekaterina Lobacheva
Abstract: This work aims to understand how scaling improves language models, specifically in terms of training dynamics. We find that language models undergo loss deceleration early in training; an abrupt slowdown in the rate of loss improvement, resulting in piecewise linear behaviour of the loss curve in log-log space. Scaling up the model mitigates this transition by (1) decreasing the loss at which deceleration occurs, and (2) improving the log-log rate of loss improvement after deceleration. We attribute loss deceleration to a type of degenerate training dynamics we term zero-sum learning (ZSL). In ZSL, per-example gradients become systematically opposed, leading to destructive interference in per-example changes in loss. As a result, improving loss on one subset of examples degrades it on another, bottlenecking overall progress. Loss deceleration and ZSL provide new insights into the training dynamics underlying language model scaling laws, and could potentially be targeted directly to improve language models independent of scale. We make our code and artefacts available at: https://github.com/mirandrom/zsl
Authors: Liang Zhang, Bingcong Li, Kiran Koshy Thekumparampil, Sewoong Oh, Michael Muehlebach, Niao He
Abstract: Zeroth-order methods are extensively used in machine learning applications where gradients are infeasible or expensive to compute, such as black-box attacks, reinforcement learning, and language model fine-tuning. Existing optimization theory focuses on convergence to an arbitrary stationary point, but less is known on the implicit regularization that provides a fine-grained characterization on which particular solutions are finally reached. We show that zeroth-order optimization with the standard two-point estimator favors solutions with small trace of Hessian, which is widely used in previous work to distinguish between sharp and flat minima. We further provide convergence rates of zeroth-order optimization to approximate flat minima for convex and sufficiently smooth functions, where flat minima are defined as the minimizers that achieve the smallest trace of Hessian among all optimal solutions. Experiments on binary classification tasks with convex losses and language model fine-tuning support our theoretical findings.
Authors: Matei Gabriel Co\c{s}a, Marek Eli\'a\v{s}
Abstract: We consider the following problem: We are given $\ell$ heuristics for Metrical Task Systems (MTS), where each might be tailored to a different type of input instances. While processing an input instance received online, we are allowed to query the action of only one of the heuristics at each time step. Our goal is to achieve performance comparable to the best of the given heuristics. The main difficulty of our setting comes from the fact that the cost paid by a heuristic at time $t$ cannot be estimated unless the same heuristic was also queried at time $t-1$. This is related to Bandit Learning against memory bounded adversaries (Arora et al., 2012). We show how to achieve regret of $O(\text{OPT}^{2/3})$ and prove a tight lower bound based on the construction of Dekel et al. (2013).
Authors: Ruihua Chen, Bangyu Wu, Meng Li, Kai Yang
Abstract: Subsurface property neural network reparameterized full waveform inversion (FWI) has emerged as an effective unsupervised learning framework, which can invert stably with an inaccurate starting model. It updates the trainable neural network parameters instead of fine-tuning on the subsurface model directly. There are primarily two ways to embed the prior knowledge of the initial model into neural networks, that is, pretraining and denormalization. Pretraining first regulates the neural networks' parameters by fitting the initial velocity model; Denormalization directly adds the outputs of the network into the initial models without pretraining. In this letter, we systematically investigate the influence of the two ways of initial model incorporation for the neural network reparameterized FWI. We demonstrate that pretraining requires inverting the model perturbation based on a constant velocity value (mean) with a two-stage implementation. It leads to a complex workflow and inconsistency of objective functions in the two-stage process, causing the network parameters to become inactive and lose plasticity. Experimental results demonstrate that denormalization can simplify workflows, accelerate convergence, and enhance inversion accuracy compared with pretraining.
Authors: Sima Noorani, Shayan Kiyani, George Pappas, Hamed Hassani
Abstract: Uncertainty quantification (UQ) is essential for safe deployment of generative AI models such as large language models (LLMs), especially in high stakes applications. Conformal prediction (CP) offers a principled uncertainty quantification framework, but classical methods focus on regression and classification, relying on geometric distances or softmax scores: tools that presuppose structured outputs. We depart from this paradigm by studying CP in a query only setting, where prediction sets must be constructed solely from finite queries to a black box generative model, introducing a new trade off between coverage, test time query budget, and informativeness. We introduce Conformal Prediction with Query Oracle (CPQ), a framework characterizing the optimal interplay between these objectives. Our finite sample algorithm is built on two core principles: one governs the optimal query policy, and the other defines the optimal mapping from queried samples to prediction sets. Remarkably, both are rooted in the classical missing mass problem in statistics. Specifically, the optimal query policy depends on the rate of decay, or the derivative, of the missing mass, for which we develop a novel estimator. Meanwhile, the optimal mapping hinges on the missing mass itself, which we estimate using Good Turing estimators. We then turn our focus to implementing our method for language models, where outputs are vast, variable, and often under specified. Fine grained experiments on three real world open ended tasks and two LLMs, show CPQ applicability to any black box LLM and highlight: (1) individual contribution of each principle to CPQ performance, and (2) CPQ ability to yield significantly more informative prediction sets than existing conformal methods for language uncertainty quantification.
Authors: Alex Damian, Jason D. Lee, Joan Bruna
Abstract: In this work we consider generic Gaussian Multi-index models, in which the labels only depend on the (Gaussian) $d$-dimensional inputs through their projection onto a low-dimensional $r = O_d(1)$ subspace, and we study efficient agnostic estimation procedures for this hidden subspace. We introduce the \emph{generative leap} exponent $k^\star$, a natural extension of the generative exponent from [Damian et al.'24] to the multi-index setting. We first show that a sample complexity of $n=\Theta(d^{1 \vee \k/2})$ is necessary in the class of algorithms captured by the Low-Degree-Polynomial framework. We then establish that this sample complexity is also sufficient, by giving an agnostic sequential estimation procedure (that is, requiring no prior knowledge of the multi-index model) based on a spectral U-statistic over appropriate Hermite tensors. We further compute the generative leap exponent for several examples including piecewise linear functions (deep ReLU networks with bias), and general deep neural networks (with $r$-dimensional first hidden layer).
Authors: Yunfei Huang, David S. Greenberg
Abstract: Neural PDE surrogates can improve the cost-accuracy tradeoff of classical solvers, but often generalize poorly to new initial conditions and accumulate errors over time. Physical and symmetry constraints have shown promise in closing this performance gap, but existing techniques for imposing these inductive biases are incompatible with the staggered grids commonly used in computational fluid dynamics. Here we introduce novel input and output layers that respect physical laws and symmetries on the staggered grids, and for the first time systematically investigate how these constraints, individually and in combination, affect the accuracy of PDE surrogates. We focus on two challenging problems: shallow water equations with closed boundaries and decaying incompressible turbulence. Compared to strong baselines, symmetries and physical constraints consistently improve performance across tasks, architectures, autoregressive prediction steps, accuracy measures, and network sizes. Symmetries are more effective than physical constraints, but surrogates with both performed best, even compared to baselines with data augmentation or pushforward training, while themselves benefiting from the pushforward trick. Doubly-constrained surrogates also generalize better to initial conditions and durations beyond the range of the training data, and more accurately predict real-world ocean currents.
Authors: Adrien Cort\'es, R\'emi Rehm, Victor Letzelter
Abstract: We introduce TimeMCL, a method leveraging the Multiple Choice Learning (MCL) paradigm to forecast multiple plausible time series futures. Our approach employs a neural network with multiple heads and utilizes the Winner-Takes-All (WTA) loss to promote diversity among predictions. MCL has recently gained attention due to its simplicity and ability to address ill-posed and ambiguous tasks. We propose an adaptation of this framework for time-series forecasting, presenting it as an efficient method to predict diverse futures, which we relate to its implicit quantization objective. We provide insights into our approach using synthetic data and evaluate it on real-world time series, demonstrating its promising performance at a light computational cost.
Authors: Michal Klein, Alireza Mousavi-Hosseini, Stephen Zhang, Marco Cuturi
Abstract: Flow models transform data gradually from one modality (e.g. noise) onto another (e.g. images). Such models are parameterized by a time-dependent velocity field, trained to fit segments connecting pairs of source and target points. When the pairing between source and target points is given, training flow models boils down to a supervised regression problem. When no such pairing exists, as is the case when generating data from noise, training flows is much harder. A popular approach lies in picking source and target points independently. This can, however, lead to velocity fields that are slow to train, but also costly to integrate at inference time. In theory, one would greatly benefit from training flow models by sampling pairs from an optimal transport (OT) measure coupling source and target, since this would lead to a highly efficient flow solving the Benamou and Brenier dynamical OT problem. In practice, recent works have proposed to sample mini-batches of $n$ source and $n$ target points and reorder them using an OT solver to form better pairs. These works have advocated using batches of size $n\approx 256$, and considered OT solvers that return couplings that are either sharp (using e.g. the Hungarian algorithm) or blurred (using e.g. entropic regularization, a.k.a. Sinkhorn). We follow in the footsteps of these works by exploring the benefits of increasing $n$ by three to four orders of magnitude, and look more carefully on the effect of the entropic regularization $\varepsilon$ used in the Sinkhorn algorithm. Our analysis is facilitated by new scale invariant quantities to report the sharpness of a coupling, while our sharded computations across multiple GPU or GPU nodes allow scaling up $n$. We show that in both synthetic and image generation tasks, flow models greatly benefit when fitted with large Sinkhorn couplings, with a low entropic regularization $\varepsilon$.
Authors: Snir Hordan, Maya Bechler-Speicher, Gur Lifshitz, Nadav Dym
Abstract: Spectral features are widely incorporated within Graph Neural Networks (GNNs) to improve their expressive power, or their ability to distinguish among non-isomorphic graphs. One popular example is the usage of graph Laplacian eigenvectors for positional encoding in MPNNs and Graph Transformers. The expressive power of such Spectrally-enhanced GNNs (SGNNs) is usually evaluated via the k-WL graph isomorphism test hierarchy and homomorphism counting. Yet, these frameworks align poorly with the graph spectra, yielding limited insight into SGNNs' expressive power. We leverage a well-studied paradigm of classifying graphs by their largest eigenvalue multiplicity to introduce an expressivity hierarchy for SGNNs. We then prove that many SGNNs are incomplete even on graphs with distinct eigenvalues. To mitigate this deficiency, we adapt rotation equivariant neural networks to the graph spectra setting to propose a method to provably improve SGNNs' expressivity on simple spectrum graphs. We empirically verify our theoretical claims via an image classification experiment on the MNIST Superpixel dataset and eigenvector canonicalization on graphs from ZINC.
Authors: Arnesh Batra, Anushk Kumar, Jashn Khemani, Arush Gumber, Arhan Jain, Somil Gupta
Abstract: The rapid advancement of deep generative models has significantly improved the realism of synthetic media, presenting both opportunities and security challenges. While deepfake technology has valuable applications in entertainment and accessibility, it has emerged as a potent vector for misinformation campaigns, particularly on social media. Existing detection frameworks struggle to distinguish between benign and adversarially generated deepfakes engineered to manipulate public perception. To address this challenge, we introduce SocialDF, a curated dataset reflecting real-world deepfake challenges on social media platforms. This dataset encompasses high-fidelity deepfakes sourced from various online ecosystems, ensuring broad coverage of manipulative techniques. We propose a novel LLM-based multi-factor detection approach that combines facial recognition, automated speech transcription, and a multi-agent LLM pipeline to cross-verify audio-visual cues. Our methodology emphasizes robust, multi-modal verification techniques that incorporate linguistic, behavioral, and contextual analysis to effectively discern synthetic media from authentic content.
Authors: Vlastimil Martinek, Andrea Gariboldi, Dimosthenis Tzimotoudis, Aitor Alberdi Escudero, Edward Blake, David Cechak, Luke Cassar, Alessandro Balestrucci, Panagiotis Alexiou
Abstract: The adoption of machine learning (ML) and deep learning methods has revolutionized molecular medicine by driving breakthroughs in genomics, transcriptomics, drug discovery, and biological systems modeling. The increasing quantity, multimodality, and heterogeneity of biological datasets demand automated methods that can produce generalizable predictive models. Recent developments in large language model-based agents have shown promise for automating end-to-end ML experimentation on structured benchmarks. However, when applied to heterogeneous computational biology datasets, these methods struggle with generalization and success rates. Here, we introduce Agentomics-ML, a fully autonomous agent-based system designed to produce a classification model and the necessary files for reproducible training and inference. Our method follows predefined steps of an ML experimentation process, repeatedly interacting with the file system through Bash to complete individual steps. Once an ML model is produced, training and validation metrics provide scalar feedback to a reflection step to identify issues such as overfitting. This step then creates verbal feedback for future iterations, suggesting adjustments to steps such as data representation, model architecture, and hyperparameter choices. We have evaluated Agentomics-ML on several established genomic and transcriptomic benchmark datasets and show that it outperforms existing state-of-the-art agent-based methods in both generalization and success rates. While state-of-the-art models built by domain experts still lead in absolute performance on the majority of the computational biology datasets used in this work, Agentomics-ML narrows the gap for fully autonomous systems and achieves state-of-the-art performance on one of the used benchmark datasets. The code is available at https://github.com/BioGeMT/Agentomics-ML.
Authors: Arian Raje, Baris Askin, Divyansh Jhunjhunwala, Gauri Joshi
Abstract: Large language models (LLMs) have not yet effectively leveraged the vast amounts of edge-device data, and federated learning (FL) offers a promising paradigm to collaboratively fine-tune LLMs without transferring private edge data to the cloud. To operate within the computation and communication constraints of edge devices, recent literature on federated fine-tuning of LLMs proposes the use of low-rank adaptation (LoRA) and similar parameter-efficient methods. However, LoRA-based methods suffer from accuracy degradation in FL settings, primarily because of data and computational heterogeneity across clients. We propose \textsc{Ravan}, an adaptive multi-head LoRA method that balances parameter efficiency and model expressivity by reparameterizing the weight updates as the sum of multiple LoRA heads $s_i\textbf{B}_i\textbf{H}_i\textbf{A}_i$ in which only the core matrices $\textbf{H}_i$ and their lightweight scaling factors $s_i$ are trained. These trainable scaling factors let the optimization focus on the most useful heads, recovering a higher-rank approximation of the full update without increasing the number of communicated parameters since clients upload $s_i\textbf{H}_i$ directly. Experiments on vision and language benchmarks show that \textsc{Ravan} improves test accuracy by 2-8\% over prior parameter-efficient baselines, making it a robust and scalable solution for federated fine-tuning of LLMs.
Authors: Chase Goddard, Lindsay M. Smith, Vudtiwat Ngampruetikorn, David J. Schwab
Abstract: In-context learning (ICL) is a remarkable capability of pretrained transformers that allows models to generalize to unseen tasks after seeing only a few examples. We investigate empirically the conditions necessary on the pretraining distribution for ICL to emerge and generalize \emph{out-of-distribution}. Previous work has focused on the number of distinct tasks necessary in the pretraining dataset. Here, we use a different notion of task diversity to study the emergence of ICL in transformers trained on linear functions. We find that as task diversity increases, transformers undergo a transition from a specialized solution, which exhibits ICL only within the pretraining task distribution, to a solution which generalizes out of distribution to the entire task space. We also investigate the nature of the solutions learned by the transformer on both sides of the transition, and observe similar transitions in nonlinear regression problems. We construct a phase diagram to characterize how our concept of task diversity interacts with the number of pretraining tasks. In addition, we explore how factors such as the depth of the model and the dimensionality of the regression problem influence the transition.
Authors: Saptarshi Nath, Christos Peridis, Eseoghene Benjamin, Xinran Liu, Soheil Kolouri, Peter Kinnell, Zexin Li, Cong Liu, Shirin Dora, Andrea Soltoggio
Abstract: Agentic AI has gained significant interest as a research paradigm focused on autonomy, self-directed learning, and long-term reliability of decision making. Real-world agentic systems operate in decentralized settings on a large set of tasks or data distributions with constraints such as limited bandwidth, asynchronous execution, and the absence of a centralized model or even common objectives. We posit that exploiting previously learned skills, task similarities, and communication capabilities in a collective of agentic AI are challenging but essential elements to enabling scalability, open-endedness, and beneficial collaborative learning dynamics. In this paper, we introduce Modular Sharing and Composition in Collective Learning (MOSAIC), an agentic algorithm that allows multiple agents to independently solve different tasks while also identifying, sharing, and reusing useful machine-learned knowledge, without coordination, synchronization, or centralized control. MOSAIC combines three mechanisms: (1) modular policy composition via neural network masks, (2) cosine similarity estimation using Wasserstein embeddings for knowledge selection, and (3) asynchronous communication and policy integration. Results on a set of RL benchmarks show that MOSAIC has a greater sample efficiency than isolated learners, i.e., it learns significantly faster, and in some cases, finds solutions to tasks that cannot be solved by isolated learners. The collaborative learning and sharing dynamics are also observed to result in the emergence of ideal curricula of tasks, from easy to hard. These findings support the case for collaborative learning in agentic systems to achieve better and continuously evolving performance both at the individual and collective levels.
Authors: Nien-Shao Wang, Duygu Nur Yaldiz, Yavuz Faruk Bakman, Sai Praneeth Karimireddy
Abstract: Conformal prediction is widely used to equip black-box machine learning models with uncertainty quantification enjoying formal coverage guarantees. However, these guarantees typically break down in the presence of distribution shifts, where the data distribution at test time differs from the training (or calibration-time) distribution. In this work, we address subpopulation shifts, where the test environment exhibits an unknown and differing mixture of subpopulations compared to the calibration data. We propose new methods that provably adapt conformal prediction to such shifts, ensuring valid coverage without requiring explicit knowledge of subpopulation structure. Our algorithms scale to high-dimensional settings and perform effectively in realistic machine learning tasks. Extensive experiments on vision (with vision transformers) and language (with large language models) benchmarks demonstrate that our methods reliably maintain coverage and controls risk in scenarios where standard conformal prediction fails.
Authors: Yuchen Zeng, Tuan Dinh, Wonjun Kang, Andreas C Mueller
Abstract: Leveraging the in-context learning (ICL) capability of Large Language Models (LLMs) for tabular classification has gained significant attention for its training-free adaptability across diverse datasets. Recent advancements, like TabPFN, excel in small-scale tabular datasets but struggle to scale for large and complex datasets. Our work enhances the efficiency and scalability of TabPFN for larger datasets by incorporating linear attention mechanisms as a scalable alternative to complexity-quadratic self-attention. Our model, TabFlex, efficiently handles tabular datasets with thousands of features and hundreds of classes, scaling seamlessly to millions of samples. For instance, TabFlex processes the poker-hand dataset with over a million samples in just 5 seconds. Our extensive evaluations demonstrate that TabFlex can achieve over a 2x speedup compared to TabPFN and a 1.5x speedup over XGBoost, outperforming 25 tested baselines in terms of efficiency across a diverse range of datasets. Furthermore, TabFlex remains highly effective on large-scale datasets, delivering strong performance with significantly reduced computational costs, especially when combined with data-efficient techniques such as dimensionality reduction and data sampling.
Authors: Isha Puri, Amit Dhurandhar, Tejaswini Pedapati, Kartikeyan Shanmugam, Dennis Wei, Kush R. Varshney
Abstract: In recent years there has been a considerable amount of research on local post hoc explanations for neural networks. However, work on building interpretable neural architectures has been relatively sparse. In this paper, we present a novel neural architecture, CoFrNet, inspired by the form of continued fractions which are known to have many attractive properties in number theory, such as fast convergence of approximations to real numbers. We show that CoFrNets can be efficiently trained as well as interpreted leveraging their particular functional form. Moreover, we prove that such architectures are universal approximators based on a proof strategy that is different than the typical strategy used to prove universal approximation results for neural networks based on infinite width (or depth), which is likely to be of independent interest. We experiment on nonlinear synthetic functions and are able to accurately model as well as estimate feature attributions and even higher order terms in some cases, which is a testament to the representational power as well as interpretability of such architectures. To further showcase the power of CoFrNets, we experiment on seven real datasets spanning tabular, text and image modalities, and show that they are either comparable or significantly better than other interpretable models and multilayer perceptrons, sometimes approaching the accuracies of state-of-the-art models.
Authors: Jes Frellsen, Maher M. Kassem, Tone Bengtsen, Lars Olsen, Kresten Lindorff-Larsen, Jesper Ferkinghoff-Borg, Wouter Boomsma
Abstract: Inverse folding models have proven to be highly effective zero-shot predictors of protein stability. Despite this success, the link between the amino acid preferences of an inverse folding model and the free-energy considerations underlying thermodynamic stability remains incompletely understood. A better understanding would be of interest not only from a theoretical perspective, but also potentially provide the basis for stronger zero-shot stability prediction. In this paper, we take steps to clarify the free-energy foundations of inverse folding models. Our derivation reveals the standard practice of likelihood ratios as a simplistic approximation and suggests several paths towards better estimates of the relative stability. We empirically assess these approaches and demonstrate that considerable gains in zero-shot performance can be achieved with fairly simple means.
Authors: Yash Vijay, Harini Subramanyan
Abstract: While Transformers excel in language and vision-where inputs are semantically rich and exhibit univariate dependency structures-their architectural complexity leads to diminishing returns in time series forecasting. Time series data is characterized by low per-timestep information density and complex dependencies across channels and covariates, requiring conditioning on structured variable interactions. To address this mismatch and overparameterization, we propose FaCTR, a lightweight spatiotemporal Transformer with an explicitly structural design. FaCTR injects dynamic, symmetric cross-channel interactions-modeled via a low-rank Factorization Machine into temporally contextualized patch embeddings through a learnable gating mechanism. It further encodes static and dynamic covariates for multivariate conditioning. Despite its compact design, FaCTR achieves state-of-the-art performance on eleven public forecasting benchmarks spanning both short-term and long-term horizons, with its largest variant using close to only 400K parameters-on average 50x smaller than competitive spatiotemporal transformer baselines. In addition, its structured design enables interpretability through cross-channel influence scores-an essential requirement for real-world decision-making. Finally, FaCTR supports self-supervised pretraining, positioning it as a compact yet versatile foundation for downstream time series tasks.
Authors: Ruipeng Zhang, Ya-Chien Chang, Sicun Gao
Abstract: The Maximum Entropy Reinforcement Learning (MaxEnt RL) framework is a leading approach for achieving efficient learning and robust performance across many RL tasks. However, MaxEnt methods have also been shown to struggle with performance-critical control problems in practice, where non-MaxEnt algorithms can successfully learn. In this work, we analyze how the trade-off between robustness and optimality affects the performance of MaxEnt algorithms in complex control tasks: while entropy maximization enhances exploration and robustness, it can also mislead policy optimization, leading to failure in tasks that require precise, low-entropy policies. Through experiments on a variety of control problems, we concretely demonstrate this misleading effect. Our analysis leads to better understanding of how to balance reward design and entropy maximization in challenging control problems.
Authors: Antonia van Betteray, Matthias Rottmann, Karsten Kahl
Abstract: The singular values of convolutional mappings encode interesting spectral properties, which can be used, e.g., to improve generalization and robustness of convolutional neural networks as well as to facilitate model compression. However, the computation of singular values is typically very resource-intensive. The naive approach involves unrolling the convolutional mapping along the input and channel dimensions into a large and sparse two-dimensional matrix, making the exact calculation of all singular values infeasible due to hardware limitations. In particular, this is true for matrices that represent convolutional mappings with large inputs and a high number of channels. Existing efficient methods leverage the Fast Fourier transformation (FFT) to transform convolutional mappings into the frequency domain, enabling the computation of singular values for matrices representing convolutions with larger input and channel dimensions. For a constant number of channels in a given convolution, an FFT can compute N singular values in O(N log N) complexity. In this work, we propose an approach of complexity O(N) based on local Fourier analysis, which additionally exploits the shift invariance of convolutional operators. We provide a theoretical analysis of our algorithm's runtime and validate its efficiency through numerical experiments. Our results demonstrate that our proposed method is scalable and offers a practical solution to calculate the entire set of singular values - along with the corresponding singular vectors if needed - for high-dimensional convolutional mappings.
Authors: Xiaohua Lu, Liubov Tupikina, Mehwish Alam
Abstract: Real-world knowledge can take various forms, including structured, semi-structured, and unstructured data. Among these, knowledge graphs are a form of structured human knowledge that integrate heterogeneous data sources into structured representations but typically reduce complex n-ary relations to simple triples, thereby losing higher-order relational details. In contrast, hypergraphs naturally represent n-ary relations with hyperedges, which directly connect multiple entities together. Yet hypergraph representation learning often overlooks entity roles in hyperedges, limiting the fine-grained semantic modelling. To address these issues, knowledge hypergraphs and hyper-relational knowledge graphs combine the advantages of knowledge graphs and hypergraphs to better capture the complex structures and role-specific semantics of real-world knowledge. This survey provides a comprehensive review of methods handling n-ary relational data, covering both knowledge hypergraphs and hyper-relational knowledge graphs literatures. We propose a two-dimensional taxonomy: the first dimension categorises models based on their methodology, i.e., translation-based models, tensor factorisation-based models, deep neural network-based models, logic rules-based models, and hyperedge expansion-based models. The second dimension classifies models according to their awareness of entity roles and positions in n-ary relations, dividing them into aware-less, position-aware, and role-aware approaches. Finally, we discuss existing datasets, negative sampling strategies, and outline open challenges to inspire future research.
Authors: Jiri Navratil, Jarret Ross, Payel Das, Youssef Mroueh, Samuel C Hoffman, Vijil Chenthamarakshan, Brian Belgodere
Abstract: The ability to design molecules while preserving similarity to a target molecule and/or property is crucial for various applications in drug discovery, chemical design, and biology. We introduce in this paper an efficient training-free method for navigating and sampling from the molecular space with a generative Chemical Language Model (CLM), while using the molecular similarity to the target as a guide. Our method leverages the contextual representations learned from the CLM itself to estimate the molecular similarity, which is then used to adjust the autoregressive sampling strategy of the CLM. At each step of the decoding process, the method tracks the distance of the current generations from the target and updates the logits to encourage the preservation of similarity in generations. We implement the method using a recently proposed $\sim$47M parameter SMILES-based CLM, GP-MoLFormer, and therefore refer to the method as GP-MoLFormer-Sim, which enables a test-time update of the deep generative policy to reflect the contextual similarity to a set of guide molecules. The method is further integrated into a genetic algorithm (GA) and tested on a set of standard molecular optimization benchmarks involving property optimization, molecular rediscovery, and structure-based drug design. Results show that, GP-MoLFormer-Sim, combined with GA (GP-MoLFormer-Sim+GA) outperforms existing training-free baseline methods, when the oracle remains black-box. The findings in this work are a step forward in understanding and guiding the generative mechanisms of CLMs.
Authors: Joseph Rowan, Buu Phan, Ashish Khisti
Abstract: We study a relaxation of the problem of coupling probability distributions -- a list of samples is generated from one distribution and an accept is declared if any one of these samples is identical to the sample generated from the other distribution. We propose a novel method for generating samples, which extends the Gumbel-max sampling suggested in Daliri et al. (arXiv:2408.07978) for coupling probability distributions. We also establish a corresponding lower bound on the acceptance probability, which we call the list matching lemma. We next discuss two applications of our setup. First, we develop a new mechanism for multi-draft speculative sampling that is simple to implement and achieves performance competitive with baselines such as SpecTr and SpecInfer across a range of language tasks. Our method also guarantees a certain degree of drafter invariance with respect to the output tokens which is not supported by existing schemes. We also provide a theoretical lower bound on the token level acceptance probability. As our second application, we consider distributed lossy compression with side information in a setting where a source sample is compressed and available to multiple decoders, each with independent side information. We propose a compression technique that is based on our generalization of Gumbel-max sampling and show that it provides significant gains in experiments involving synthetic Gaussian sources and the MNIST image dataset.
Authors: Saeed Hedayatian, Stefanos Nikolaidis
Abstract: Quality-Diversity (QD) algorithms have shown remarkable success in discovering diverse, high-performing solutions, but rely heavily on hand-crafted behavioral descriptors that constrain exploration to predefined notions of diversity. Leveraging the equivalence between policies and occupancy measures, we present a theoretically grounded approach to automatically generate behavioral descriptors by embedding the occupancy measures of policies in Markov Decision Processes. Our method, AutoQD, leverages random Fourier features to approximate the Maximum Mean Discrepancy (MMD) between policy occupancy measures, creating embeddings whose distances reflect meaningful behavioral differences. A low-dimensional projection of these embeddings that captures the most behaviorally significant dimensions is then used as behavioral descriptors for off-the-shelf QD methods. We prove that our embeddings converge to true MMD distances between occupancy measures as the number of sampled trajectories and embedding dimensions increase. Through experiments in multiple continuous control tasks we demonstrate AutoQD's ability in discovering diverse policies without predefined behavioral descriptors, presenting a well-motivated alternative to prior methods in unsupervised Reinforcement Learning and QD optimization. Our approach opens new possibilities for open-ended learning and automated behavior discovery in sequential decision making settings without requiring domain-specific knowledge.
Authors: Markelle Kelly, Alex Boyd, Sam Showalter, Mark Steyvers, Padhraic Smyth
Abstract: Applications of machine learning often involve making predictions based on both model outputs and the opinions of human experts. In this context, we investigate the problem of querying experts for class label predictions, using as few human queries as possible, and leveraging the class probability estimates of pre-trained classifiers. We develop a general Bayesian framework for this problem, modeling expert correlation via a joint latent representation, enabling simulation-based inference about the utility of additional expert queries, as well as inference of posterior distributions over unobserved expert labels. We apply our approach to two real-world medical classification problems, as well as to CIFAR-10H and ImageNet-16H, demonstrating substantial reductions relative to baselines in the cost of querying human experts while maintaining high prediction accuracy.
Authors: Andrey Zhmoginov, Jihwan Lee, Mark Sandler
Abstract: Modern Foundation Models (FMs) are typically trained on corpora spanning a wide range of different data modalities, topics and downstream tasks. Utilizing these models can be very computationally expensive and is out of reach for most consumer devices. Furthermore, most of the broad FM knowledge may actually be irrelevant for a specific task at hand. Here we explore a technique for mapping parameters of a large Transformer to parameters of a smaller specialized model. By making this transformation task-specific, we aim to capture a narrower scope of the knowledge needed for performing a specific task by a smaller model. We study our method on image modeling tasks, showing that performance of generated models exceeds that of universal conditional models.
Authors: Shuangqi Li, Hieu Le, Jingyi Xu, Mathieu Salzmann
Abstract: We study data attribution in generative models, aiming to identify which training examples most influence a given output. Existing methods achieve this by tracing gradients back to training data. However, they typically treat all network parameters uniformly, ignoring the fact that different layers encode different types of information and may thus draw information differently from the training set. We propose a method that models this by learning parameter importance weights tailored for attribution, without requiring labeled data. This allows the attribution process to adapt to the structure of the model, capturing which training examples contribute to specific semantic aspects of an output, such as subject, style, or background. Our method improves attribution accuracy across diffusion models and enables fine-grained insights into how outputs borrow from training data.
Authors: Chao Zhang, Li Wang, Samson Lasaulce, Merouane Debbah
Abstract: Post-training model quantization is a widely adopted technique for reducing the memory and computational costs of large language models (LLMs). However, most existing methods rely on uniform or heuristic bitwidth assignments, failing to account for the nonuniform sensitivity of weights to quantization noise. In this paper, we propose a novel framework for allocating quantization bitwidths based on sensitivity metrics derived from a Hessian proxy. We make key assumptions, which allow the layer/component-wise loss function to be expressed as an explicit function of the bitwidths. This enables a neat formulation of the bit allocation problem as a convex optimization task, whose closed-form solution adapts precision across weights to minimize the layer-wise quantization loss. Inspecting the solution provides several insights (such as the equal-loss structure), which are then exploited to design the proposed \textbf{BAQ} (Bit Allocation Quantization) algorithm. The proposed algorithm achieves a good trade-off between loss minimization and complexity and allows BAQ to be integrated into standard quantization pipelines with minimal overhead. Experimental results show that BAQ consistently outperforms GPTQ, achieving up to 56$\times$ lower perplexity at the same bitwidth on large language models ranging from 125M to 30B parameters. Leveraging our analytical results derived from solving the optimal bit allocation problem, we also provide a theoretical explanation for the observed gains. All codes of this paper are available at https://github.com/CSU-ModelCompression/BAQ.
Authors: Jiajun He, Jos\'e Miguel Hern\'andez-Lobato, Yuanqi Du, Francisco Vargas
Abstract: In this paper, we introduce the Radon-Nikodym Estimator (RNE), a flexible, plug-and-play framework for diffusion inference-time density estimation and control, based on the concept of the density ratio between path distributions. RNE connects and unifies a variety of existing density estimation and inference-time control methods under a single and intuitive perspective, stemming from basic variational inference and probabilistic principles therefore offering both theoretical clarity and practical versatility. Experiments demonstrate that RNE achieves promising performances in diffusion density estimation and inference-time control tasks, including annealing, composition of diffusion models, and reward-tilting.
Authors: Andrey Zhmoginov, Jihwan Lee, Max Vladymyrov, Mark Sandler
Abstract: Large Language Models (LLMs) based on Transformers excel at text processing, but their reliance on prompts for specialized behavior introduces computational overhead. We propose a modification to a Transformer architecture that eliminates the need for explicit prompts by learning to encode context into the model's weights. Our Contextually Guided Transformer (CGT) model maintains a contextual summary at each sequence position, allowing it to update the weights on the fly based on the preceding context. This approach enables the model to self-specialize, effectively creating a tailored model for processing information following a given prefix. We demonstrate the effectiveness of our method on synthetic in-context learning tasks and language modeling benchmarks. Furthermore, we introduce techniques for enhancing the interpretability of the learned contextual representations, drawing connections to Variational Autoencoders and promoting smoother, more consistent context encoding. This work offers a novel direction for efficient and adaptable language modeling by integrating context directly into the model's architecture.
Authors: Sajjad Abdoli, Freeman Lewin, Gediminas Vasiliauskas, Fabian Schonholz
Abstract: The development of modern Artificial Intelligence (AI) models, particularly diffusion-based models employed in computer vision and image generation tasks, is undergoing a paradigmatic shift in development methodologies. Traditionally dominated by a "Model Centric" approach, in which performance gains were primarily pursued through increasingly complex model architectures and hyperparameter optimization, the field is now recognizing a more nuanced "Data-Centric" approach. This emergent framework foregrounds the quality, structure, and relevance of training data as the principal driver of model performance. To operationalize this paradigm shift, we introduce the DataSeeds.AI sample dataset (the "DSD"), initially comprised of approximately 10,610 high-quality human peer-ranked photography images accompanied by extensive multi-tier annotations. The DSD is a foundational computer vision dataset designed to usher in a new standard for commercial image datasets. Representing a small fraction of DataSeed.AI's 100 million-plus image catalog, the DSD provides a scalable foundation necessary for robust commercial and multimodal AI development. Through this in-depth exploratory analysis, we document the quantitative improvements generated by the DSD on specific models against known benchmarks and make the code and the trained models used in our evaluation publicly available.
Authors: Haoyang Jiang, Jindong Wang, Xingquan Zhu, Yi He
Abstract: Graph Neural Networks (GNNs) often struggle in preserving high-frequency components of nodal signals when dealing with directed graphs. Such components are crucial for modeling flow dynamics, without which a traditional GNN tends to treat a graph with forward and reverse topologies equal.To make GNNs sensitive to those high-frequency components thereby being capable to capture detailed topological differences, this paper proposes a novel framework that combines 1) explicit difference matrices that model directional gradients and 2) implicit physical constraints that enforce messages passing within GNNs to be consistent with natural laws. Evaluations on two real-world directed graph data, namely, water flux network and urban traffic flow network, demonstrate the effectiveness of our proposal.
Authors: Haotian Jiang, Zeyu Bao, Shida Wang, Qianxiao Li
Abstract: The evolution of sequence modeling architectures, from recurrent neural networks and convolutional models to Transformers and structured state-space models, reflects ongoing efforts to address the diverse temporal dependencies inherent in sequential data. Despite this progress, systematically characterizing the strengths and limitations of these architectures remains a fundamental challenge.In this work, we propose a synthetic benchmarking framework to evaluate how effectively different sequence models capture distinct temporal structures. The core of this approach is to generate synthetic targets, each characterized by a memory function and a parameter that determines the strength of temporal dependence. This setup allows us to produce a continuum of tasks that vary in temporal complexity, enabling fine-grained analysis of model behavior concerning specific memory properties. We focus on four representative memory functions, each corresponding to a distinct class of temporal structures.Experiments on several sequence modeling architectures confirm existing theoretical insights and reveal new findings.These results demonstrate the effectiveness of the proposed method in advancing theoretical understandingand highlight the importance of using controllable targets with clearly defined structures for evaluating sequence modeling architectures.
Authors: Tailin Zhou, Zhilin Chen, Wenlong Lyu, Zhitang Chen, Danny H. K. Tsang, Jun Zhang
Abstract: Optimizing complex systems, from discovering therapeutic drugs to designing high-performance materials, remains a fundamental challenge across science and engineering, as the underlying rules are often unknown and costly to evaluate. Offline optimization aims to optimize designs for target scores using pre-collected datasets without system interaction. However, conventional approaches may fail beyond training data, predicting inaccurate scores and generating inferior designs. This paper introduces ManGO, a diffusion-based framework that learns the design-score manifold, capturing the design-score interdependencies holistically. Unlike existing methods that treat design and score spaces in isolation, ManGO unifies forward prediction and backward generation, attaining generalization beyond training data. Key to this is its derivative-free guidance for conditional generation, coupled with adaptive inference-time scaling that dynamically optimizes denoising paths. Extensive evaluations demonstrate that ManGO outperforms 24 single- and 10 multi-objective optimization methods across diverse domains, including synthetic tasks, robot control, material design, DNA sequence, and real-world engineering optimization.
Authors: Fardis Nadimi, Payam Abdisarabshali, Kasra Borazjani, Jacob Chakareski, Seyyedali Hosseinalipour
Abstract: Extended reality (XR) systems, which consist of virtual reality (VR), augmented reality (AR), and mixed reality (XR), offer a transformative interface for immersive, multi-modal, and embodied human-computer interaction. In this paper, we envision that multi-modal multi-task (M3T) federated foundation models (FedFMs) can offer transformative capabilities for XR systems through integrating the representational strength of M3T foundation models (FMs) with the privacy-preserving model training principles of federated learning (FL). We present a modular architecture for FedFMs, which entails different coordination paradigms for model training and aggregations. Central to our vision is the codification of XR challenges that affect the implementation of FedFMs under the SHIFT dimensions: (1) Sensor and modality diversity, (2) Hardware heterogeneity and system-level constraints, (3) Interactivity and embodied personalization, (4) Functional/task variability, and (5) Temporality and environmental variability. We illustrate the manifestation of these dimensions across a set of emerging and anticipated applications of XR systems. Finally, we propose evaluation metrics, dataset requirements, and design tradeoffs necessary for the development of resource-aware FedFMs in XR. This perspective aims to chart the technical and conceptual foundations for context-aware privacy-preserving intelligence in the next generation of XR systems.
Authors: Pavel Dolin, Weizhi Li, Gautam Dasarathy, Visar Berisha
Abstract: This position paper argues that post-deployment monitoring in clinical AI is underdeveloped and proposes statistically valid and label-efficient testing frameworks as a principled foundation for ensuring reliability and safety in real-world deployment. A recent review found that only 9% of FDA-registered AI-based healthcare tools include a post-deployment surveillance plan. Existing monitoring approaches are often manual, sporadic, and reactive, making them ill-suited for the dynamic environments in which clinical models operate. We contend that post-deployment monitoring should be grounded in label-efficient and statistically valid testing frameworks, offering a principled alternative to current practices. We use the term "statistically valid" to refer to methods that provide explicit guarantees on error rates (e.g., Type I/II error), enable formal inference under pre-defined assumptions, and support reproducibility--features that align with regulatory requirements. Specifically, we propose that the detection of changes in the data and model performance degradation should be framed as distinct statistical hypothesis testing problems. Grounding monitoring in statistical rigor ensures a reproducible and scientifically sound basis for maintaining the reliability of clinical AI systems. Importantly, it also opens new research directions for the technical community--spanning theory, methods, and tools for statistically principled detection, attribution, and mitigation of post-deployment model failures in real-world settings.
Authors: Chaofan Pan, Jiafen Liu, Yanhua Li, Linbo Xiong, Fan Min, Wei Wei, Xin Yang
Abstract: Continual Learning (CL) is a powerful tool that enables agents to learn a sequence of tasks, accumulating knowledge learned in the past and using it for problem-solving or future task learning. However, existing CL methods often assume that the agent's capabilities remain static within dynamic environments, which doesn't reflect real-world scenarios where capabilities dynamically change. This paper introduces a new and realistic problem: Continual Learning with Dynamic Capabilities (CL-DC), posing a significant challenge for CL agents: How can policy generalization across different action spaces be achieved? Inspired by the cortical functions, we propose an Action-Adaptive Continual Learning framework (AACL) to address this challenge. Our framework decouples the agent's policy from the specific action space by building an action representation space. For a new action space, the encoder-decoder of action representations is adaptively fine-tuned to maintain a balance between stability and plasticity. Furthermore, we release a benchmark based on three environments to validate the effectiveness of methods for CL-DC. Experimental results demonstrate that our framework outperforms popular methods by generalizing the policy across action spaces.
Authors: Xiucheng Wang, Honggang Jia, Nan Cheng, Dusit Niyato
Abstract: In this paper, a novel semantic communication framework empowered by generative artificial intelligence (GAI) is proposed, specifically leveraging the capabilities of diffusion models (DMs). A rigorous theoretical foundation is established based on stochastic differential equations (SDEs), which elucidates the denoising properties of DMs in mitigating additive white Gaussian noise (AWGN) in latent semantic representations. Crucially, a closed-form analytical relationship between the signal-to-noise ratio (SNR) and the denoising timestep is derived, enabling the optimal selection of diffusion parameters for any given channel condition. To address the distribution mismatch between the received signal and the DM's training data, a mathematically principled scaling mechanism is introduced, ensuring robust performance across a wide range of SNRs without requiring model fine-tuning. Built upon this theoretical insight, we develop a latent diffusion model (LDM)-based semantic transceiver, wherein a variational autoencoder (VAE) is employed for efficient semantic compression, and a pretrained DM serves as a universal denoiser. Notably, the proposed architecture is fully training-free at inference time, offering high modularity and compatibility with large-scale pretrained LDMs. This design inherently supports zero-shot generalization and mitigates the challenges posed by out-of-distribution inputs. Extensive experimental evaluations demonstrate that the proposed framework significantly outperforms conventional neural-network-based semantic communication baselines, particularly under low SNR conditions and distributional shifts, thereby establishing a promising direction for GAI-driven robust semantic transmission in future 6G systems.
Authors: Zhan Zhuang, Xiequn Wang, Wei Li, Yulong Zhang, Qiushi Huang, Shuhao Chen, Xuehao Wang, Yanbin Wei, Yuhe Nie, Kede Ma, Yu Zhang, Ying Wei
Abstract: Low-rank adaptation (LoRA) has emerged as a leading parameter-efficient fine-tuning technique for adapting large foundation models, yet it often locks adapters into suboptimal minima near their initialization. This hampers model generalization and limits downstream operators such as adapter merging and pruning. Here, we propose CoTo, a progressive training strategy that gradually increases adapters' activation probability over the course of fine-tuning. By stochastically deactivating adapters, CoTo encourages more balanced optimization and broader exploration of the loss landscape. We provide a theoretical analysis showing that CoTo promotes layer-wise dropout stability and linear mode connectivity, and we adopt a cooperative-game approach to quantify each adapter's marginal contribution. Extensive experiments demonstrate that CoTo consistently boosts single-task performance, enhances multi-task merging accuracy, improves pruning robustness, and reduces training overhead, all while remaining compatible with diverse LoRA variants. Code is available at https://github.com/zwebzone/coto.
Authors: Adrian Ly, Richard Dazeley, Peter Vamplew, Francisco Cruz, Sunil Aryal
Abstract: While many algorithmic extensions to Deep Q-Networks (DQN) have been proposed, there remains limited understanding of how different improvements interact. In particular, multi-step and ensemble style extensions have shown promise in reducing overestimation bias, thereby improving sample efficiency and algorithmic stability. In this paper, we introduce a novel algorithm called Ensemble Elastic Step DQN (EEDQN), which unifies ensembles with elastic step updates to stabilise algorithmic performance. EEDQN is designed to address two major challenges in deep reinforcement learning: overestimation bias and sample efficiency. We evaluated EEDQN against standard and ensemble DQN variants across the MinAtar benchmark, a set of environments that emphasise behavioral learning while reducing representational complexity. Our results show that EEDQN achieves consistently robust performance across all tested environments, outperforming baseline DQN methods and matching or exceeding state-of-the-art ensemble DQNs in final returns on most of the MinAtar environments. These findings highlight the potential of systematically combining algorithmic improvements and provide evidence that ensemble and multi-step methods, when carefully integrated, can yield substantial gains.
Authors: Pascal Jr Tikeng Notsawo, Guillaume Dumas, Guillaume Rabusseau
Abstract: Grokking refers to a delayed generalization following overfitting when optimizing artificial neural networks with gradient-based methods. In this work, we demonstrate that grokking can be induced by regularization, either explicit or implicit. More precisely, we show that when there exists a model with a property $P$ (e.g., sparse or low-rank weights) that generalizes on the problem of interest, gradient descent with a small but non-zero regularization of $P$ (e.g., $\ell_1$ or nuclear norm regularization) results in grokking. This extends previous work showing that small non-zero weight decay induces grokking. Moreover, our analysis shows that over-parameterization by adding depth makes it possible to grok or ungrok without explicitly using regularization, which is impossible in shallow cases. We further show that the $\ell_2$ norm is not a reliable proxy for generalization when the model is regularized toward a different property $P$, as the $\ell_2$ norm grows in many cases where no weight decay is used, but the model generalizes anyway. We also show that grokking can be amplified solely through data selection, with any other hyperparameter fixed.
Authors: Dumindu Tissera, Omar Awadallah, Muhammad Umair Danish, Ayan Sadhu, Katarina Grolinger
Abstract: Multi-label Classification (MLC) assigns an instance to one or more non-exclusive classes. A challenge arises when the dataset contains a large proportion of instances with no assigned class, referred to as negative data, which can overwhelm the learning process and hinder the accurate identification and classification of positive instances. Nevertheless, it is common in MLC applications such as industrial defect detection, agricultural disease identification, and healthcare diagnosis to encounter large amounts of negative data. Assigning a separate negative class to these instances further complicates the learning objective and introduces unnecessary redundancies. To address this challenge, we redesign standard MLC loss functions by deriving a likelihood of any class being present, formulated by a normalized weighted geometric mean of the predicted class probabilities. We introduce a regularization parameter that controls the relative contribution of the absent class probabilities to the any-class presence likelihood in positive instances. The any-class presence likelihood complements the multi-label learning by encouraging the network to become more aware of implicit positive instances and improve the label classification within those positive instances. Experiments on large-scale datasets with negative data: SewerML, modified COCO, and ChestX-ray14, across various networks and base loss functions show that our loss functions consistently improve MLC performance of their standard loss counterparts, achieving gains of up to 6.01 percentage points in F1, 8.06 in F2, and 3.11 in mean average precision, all without additional parameters or computational complexity. Code available at: https://github.com/ML-for-Sensor-Data-Western/gmean-mlc
URLs: https://github.com/ML-for-Sensor-Data-Western/gmean-mlc
Authors: En Yu, Jie Lu, Guangquan Zhang
Abstract: Real-world data streams exhibit inherent non-stationarity characterized by concept drift, posing significant challenges for adaptive learning systems. While existing methods address isolated distribution shifts, they overlook the critical co-evolution of label spaces and distributions under limited supervision and persistent uncertainty. To address this, we formalize Generalized Incremental Learning under Concept Drift (GILCD), characterizing the joint evolution of distributions and label spaces in open-environment streaming contexts, and propose a novel framework called Calibrated Source-Free Adaptation (CSFA). First, CSFA introduces a training-free prototype calibration mechanism that dynamically fuses emerging prototypes with base representations, enabling stable new-class identification without optimization overhead. Second, we design a novel source-free adaptation algorithm, i.e., Reliable Surrogate Gap Sharpness-aware (RSGS) minimization. It integrates sharpness-aware perturbation loss optimization with surrogate gap minimization, while employing entropy-based uncertainty filtering to discard unreliable samples. This mechanism ensures robust distribution alignment and mitigates generalization degradation caused by uncertainties. Therefore, CSFA establishes a unified framework for stable adaptation to evolving semantics and distributions in open-world streaming scenarios. Extensive experiments validate the superior performance and effectiveness of CSFA compared to state-of-the-art approaches.
Authors: Rudransh Agnihotri, Ananya Pandey
Abstract: Reward-model training is the cost bottleneck in modern Reinforcement Learning Human Feedback (RLHF) pipelines, often requiring tens of billions of parameters and an offline preference-tuning phase. In the proposed method, a frozen, instruction-tuned 7B LLM is augmented with only a one line JSON rubric and a rank-16 LoRA adapter (affecting just 0.8% of the model's parameters), enabling it to serve as a complete substitute for the previously used heavyweight evaluation models. The plug-and-play judge achieves 96.2% accuracy on RewardBench, outperforming specialized reward networks ranging from 27B to 70B parameters. Additionally, it allows a 7B actor to outperform the top 70B DPO baseline, which scores 61.8%, by achieving 92% exact match accuracy on GSM-8K utilizing online PPO. Thorough ablations indicate that (i) six in context demonstrations deliver the majority of the zero-to-few-shot improvements (+2pp), and (ii) the LoRA effectively addresses the remaining disparity, particularly in the safety and adversarial Chat-Hard segments. The proposed model introduces HH-Rationales, a subset of 10,000 pairs from Anthropic HH-RLHF, to examine interpretability, accompanied by human generated justifications. GPT-4 scoring indicates that our LoRA judge attains approximately = 9/10 in similarity to human explanations, while zero-shot judges score around =5/10. These results indicate that the combination of prompt engineering and tiny LoRA produces a cost effective, transparent, and easily adjustable reward function, removing the offline phase while achieving new state-of-the-art outcomes for both static evaluation and online RLHF.
Authors: Zhongying Wang, Thoai D. Ngo, Hamidreza Zoraghein, Benjamin Lucas, Morteza Karimzadeh
Abstract: The COVID-19 pandemic's severe impact highlighted the need for accurate, timely hospitalization forecasting to support effective healthcare planning. However, most forecasting models struggled, especially during variant surges, when they were needed most. This study introduces a novel Long Short-Term Memory (LSTM) framework for forecasting daily state-level incident hospitalizations in the United States. We present a spatiotemporal feature, Social Proximity to Hospitalizations (SPH), derived from Facebook's Social Connectedness Index to improve forecasts. SPH serves as a proxy for interstate population interaction, capturing transmission dynamics across space and time. Our parallel LSTM architecture captures both short- and long-term temporal dependencies, and our multi-horizon ensembling strategy balances consistency and forecasting error. Evaluation against COVID-19 Forecast Hub ensemble models during the Delta and Omicron surges reveals superiority of our model. On average, our model surpasses the ensemble by 27, 42, 54, and 69 hospitalizations per state on the $7^{th}$, $14^{th}$, $21^{st}$, and $28^{th}$ forecast days, respectively, during the Omicron surge. Data-ablation experiments confirm SPH's predictive power, highlighting its effectiveness in enhancing forecasting models. This research not only advances hospitalization forecasting but also underscores the significance of spatiotemporal features, such as SPH, in refining predictive performance in modeling the complex dynamics of infectious disease spread.
Authors: Yang Li, Zhi Chen
Abstract: Optimal execution in financial markets refers to the process of strategically transacting a large volume of assets over a period to achieve the best possible outcome by balancing the trade-off between market impact costs and timing or volatility risks. Traditional optimal execution strategies, such as static Almgren-Chriss models, often prove suboptimal in dynamic financial markets. This paper propose flowOE, a novel imitation learning framework based on flow matching models, to address these limitations. FlowOE learns from a diverse set of expert traditional strategies and adaptively selects the most suitable expert behavior for prevailing market conditions. A key innovation is the incorporation of a refining loss function during the imitation process, enabling flowOE not only to mimic but also to improve upon the learned expert actions. To the best of our knowledge, this work is the first to apply flow matching models in a stochastic optimal execution problem. Empirical evaluations across various market conditions demonstrate that flowOE significantly outperforms both the specifically calibrated expert models and other traditional benchmarks, achieving higher profits with reduced risk. These results underscore the practical applicability and potential of flowOE to enhance adaptive optimal execution.
Authors: Yunpeng Qing, Shuo Chen, Yixiao Chi, Shunyu Liu, Sixu Lin, Changqing Zou
Abstract: Recent advances in offline Reinforcement Learning (RL) have proven that effective policy learning can benefit from imposing conservative constraints on pre-collected datasets. However, such static datasets often exhibit distribution bias, resulting in limited generalizability. To address this limitation, a straightforward solution is data augmentation (DA), which leverages generative models to enrich data distribution. Despite the promising results, current DA techniques focus solely on reconstructing future trajectories from given states, while ignoring the exploration of history transitions that reach them. This single-direction paradigm inevitably hinders the discovery of diverse behavior patterns, especially those leading to critical states that may have yielded high-reward outcomes. In this work, we introduce Bidirectional Trajectory Diffusion (BiTrajDiff), a novel DA framework for offline RL that models both future and history trajectories from any intermediate states. Specifically, we decompose the trajectory generation task into two independent yet complementary diffusion processes: one generating forward trajectories to predict future dynamics, and the other generating backward trajectories to trace essential history transitions.BiTrajDiff can efficiently leverage critical states as anchors to expand into potentially valuable yet underexplored regions of the state space, thereby facilitating dataset diversity. Extensive experiments on the D4RL benchmark suite demonstrate that BiTrajDiff achieves superior performance compared to other advanced DA methods across various offline RL backbones.
Authors: Haochuan (Kevin), Wang
Abstract: Cryptocurrency price dynamics are driven largely by microstructural supply demand imbalances in the limit order book (LOB), yet the highly noisy nature of LOB data complicates the signal extraction process. Prior research has demonstrated that deep-learning architectures can yield promising predictive performance on pre-processed equity and futures LOB data, but they often treat model complexity as an unqualified virtue. In this paper, we aim to examine whether adding extra hidden layers or parameters to "blackbox ish" neural networks genuinely enhances short term price forecasting, or if gains are primarily attributable to data preprocessing and feature engineering. We benchmark a spectrum of models from interpretable baselines, logistic regression, XGBoost to deep architectures (DeepLOB, Conv1D+LSTM) on BTC/USDT LOB snapshots sampled at 100 ms to multi second intervals using publicly available Bybit data. We introduce two data filtering pipelines (Kalman, Savitzky Golay) and evaluate both binary (up/down) and ternary (up/flat/down) labeling schemes. Our analysis compares models on out of sample accuracy, latency, and robustness to noise. Results reveal that, with data preprocessing and hyperparameter tuning, simpler models can match and even exceed the performance of more complex networks, offering faster inference and greater interpretability.
Authors: Wenyu Zhu, Jianhui Wang, Bowen Gao, Yinjun Jia, Haichuan Tan, Ya-Qin Zhang, Wei-Ying Ma, Yanyan Lan
Abstract: Virtual screening (VS) is a critical component of modern drug discovery, yet most existing methods--whether physics-based or deep learning-based--are developed around holo protein structures with known ligand-bound pockets. Consequently, their performance degrades significantly on apo or predicted structures such as those from AlphaFold2, which are more representative of real-world early-stage drug discovery, where pocket information is often missing. In this paper, we introduce an alignment-and-aggregation framework to enable accurate virtual screening under structural uncertainty. Our method comprises two core components: (1) a tri-modal contrastive learning module that aligns representations of the ligand, the holo pocket, and cavities detected from structures, thereby enhancing robustness to pocket localization error; and (2) a cross-attention based adapter for dynamically aggregating candidate binding sites, enabling the model to learn from activity data even without precise pocket annotations. We evaluated our method on a newly curated benchmark of apo structures, where it significantly outperforms state-of-the-art methods in blind apo setting, improving the early enrichment factor (EF1%) from 11.75 to 37.19. Notably, it also maintains strong performance on holo structures. These results demonstrate the promise of our approach in advancing first-in-class drug discovery, particularly in scenarios lacking experimentally resolved protein-ligand complexes.
Authors: Tuomas Oikarinen, Ge Yan, Tsui-Wei Weng
Abstract: Understanding the function of individual units in a neural network is an important building block for mechanistic interpretability. This is often done by generating a simple text explanation of the behavior of individual neurons or units. For these explanations to be useful, we must understand how reliable and truthful they are. In this work we unify many existing explanation evaluation methods under one mathematical framework. This allows us to compare existing evaluation metrics, understand the evaluation pipeline with increased clarity and apply existing statistical methods on the evaluation. In addition, we propose two simple sanity checks on the evaluation metrics and show that many commonly used metrics fail these tests and do not change their score after massive changes to the concept labels. Based on our experimental and theoretical results, we propose guidelines that future evaluations should follow and identify a set of reliable evaluation metrics.
Authors: Yuki Takezawa, Xiaowen Jiang, Anton Rodomanov, Sebastian U. Stich
Abstract: Reducing communication complexity is critical for efficient decentralized optimization. The proximal decentralized optimization (PDO) framework is particularly appealing, as methods within this framework can exploit functional similarity among nodes to reduce communication rounds. Specifically, when local functions at different nodes are similar, these methods achieve faster convergence with fewer communication steps. However, existing PDO methods often require highly accurate solutions to subproblems associated with the proximal operator, resulting in significant computational overhead. In this work, we propose the Stabilized Proximal Decentralized Optimization (SPDO) method, which achieves state-of-the-art communication and computational complexities within the PDO framework. Additionally, we refine the analysis of existing PDO methods by relaxing subproblem accuracy requirements and leveraging average functional similarity. Experimental results demonstrate that SPDO significantly outperforms existing methods.
Authors: Qianyi Chen, Tianrun Gao, Chenbo Jiang, Tailin Wu
Abstract: Simulating collisions of deformable objects is a fundamental yet challenging task due to the complexity of modeling solid mechanics and multi-body interactions. Existing data-driven methods often suffer from lack of equivariance to physical symmetries, inadequate handling of collisions, and limited scalability. Here we introduce EqCollide, the first end-to-end equivariant neural fields simulator for deformable objects and their collisions. We propose an equivariant encoder to map object geometry and velocity into latent control points. A subsequent equivariant Graph Neural Network-based Neural Ordinary Differential Equation models the interactions among control points via collision-aware message passing. To reconstruct velocity fields, we query a neural field conditioned on control point features, enabling continuous and resolution-independent motion predictions. Experimental results show that EqCollide achieves accurate, stable, and scalable simulations across diverse object configurations, and our model achieves 24.34% to 35.82% lower rollout MSE even compared with the best-performing baseline model. Furthermore, our model could generalize to more colliding objects and extended temporal horizons, and stay robust to input transformed with group action.
Authors: Zeyuan Li, Qingdao Huang
Abstract: Ensemble learning is characterized by flexibility, high precision, and refined structure. As a critical component within computational finance, option pricing with machine learning requires both high predictive accuracy and reduced structural complexity-features that align well with the inherent advantages of ensemble learning. This paper investigates the application of ensemble learning to option pricing, and conducts a comparative analysis with classical machine learning models to assess their performance in terms of accuracy, local feature extraction, and robustness to noise. A novel experimental strategy is introduced, leveraging parameter transfer across experiments to improve robustness and realism in financial simulations.Building upon this strategy, an evaluation mechanism is developed that incorporates a scoring strategy and a weighted evaluation strategy explicitly emphasizing the foundational role of financial theory. This mechanism embodies an orderly integration of theoretical finance and computational methods. In addition, the study examines the interaction between sliding window technique and noise, revealing nuanced patterns that suggest a potential connection relevant to ongoing research in machine learning and data science.
Authors: Chuang Ma, Tomoyuki Obuchi, Toshiyuki Tanaka
Abstract: A phenomenon known as ''Neural Collapse (NC)'' in deep classification tasks, in which the penultimate-layer features and the final classifiers exhibit an extremely simple geometric structure, has recently attracted considerable attention, with the expectation that it can deepen our understanding of how deep neural networks behave. The Unconstrained Feature Model (UFM) has been proposed to explain NC theoretically, and there emerges a growing body of work that extends NC to tasks other than classification and leverages it for practical applications. In this study, we investigate whether a similar phenomenon arises in deep Ordinal Regression (OR) tasks, via combining the cumulative link model for OR and UFM. We show that a phenomenon we call Ordinal Neural Collapse (ONC) indeed emerges and is characterized by the following three properties: (ONC1) all optimal features in the same class collapse to their within-class mean when regularization is applied; (ONC2) these class means align with the classifier, meaning that they collapse onto a one-dimensional subspace; (ONC3) the optimal latent variables (corresponding to logits or preactivations in classification tasks) are aligned according to the class order, and in particular, in the zero-regularization limit, a highly local and simple geometric relationship emerges between the latent variables and the threshold values. We prove these properties analytically within the UFM framework with fixed threshold values and corroborate them empirically across a variety of datasets. We also discuss how these insights can be leveraged in OR, highlighting the use of fixed thresholds.
Authors: Yogesh Verma, Amauri H. Souza, Vikas Garg
Abstract: The local inductive bias of message-passing graph neural networks (GNNs) hampers their ability to exploit key structural information (e.g., connectivity and cycles). Positional encoding (PE) and Persistent Homology (PH) have emerged as two promising approaches to mitigate this issue. PE schemes endow GNNs with location-aware features, while PH methods enhance GNNs with multiresolution topological features. However, a rigorous theoretical characterization of the relative merits and shortcomings of PE and PH has remained elusive. We bridge this gap by establishing that neither paradigm is more expressive than the other, providing novel constructions where one approach fails but the other succeeds. Our insights inform the design of a novel learnable method, PiPE (Persistence-informed Positional Encoding), which is provably more expressive than both PH and PE. PiPE demonstrates strong performance across a variety of tasks (e.g., molecule property prediction, graph classification, and out-of-distribution generalization), thereby advancing the frontiers of graph representation learning. Code is available at https://github.com/Aalto-QuML/PIPE.
Authors: Ngoc Bui, Menglin Yang, Runjin Chen, Leonardo Neves, Mingxuan Ju, Rex Ying, Neil Shah, Tong Zhao
Abstract: Backward compatible representation learning enables updated models to integrate seamlessly with existing ones, avoiding to reprocess stored data. Despite recent advances, existing compatibility approaches in Euclidean space neglect the uncertainty in the old embedding model and force the new model to reconstruct outdated representations regardless of their quality, thereby hindering the learning process of the new model. In this paper, we propose to switch perspectives to hyperbolic geometry, where we treat time as a natural axis for capturing a model's confidence and evolution. By lifting embeddings into hyperbolic space and constraining updated embeddings to lie within the entailment cone of the old ones, we maintain generational consistency across models while accounting for uncertainties in the representations. To further enhance compatibility, we introduce a robust contrastive alignment loss that dynamically adjusts alignment weights based on the uncertainty of the old embeddings. Experiments validate the superiority of the proposed method in achieving compatibility, paving the way for more resilient and adaptable machine learning systems.
Authors: Yihan Xie, Sijing Li, Tianwei Lin, Zhuonan Wang, Chenglin Yang, Yu Zhong, Wenqiao Zhang, Haoyuan Li, Hao Jiang, Fengda Zhang, Qishan Chen, Jun Xiao, Yueting Zhuang, Beng Chin Ooi
Abstract: We present Heartcare Suite, a multimodal comprehensive framework for finegrained electrocardiogram (ECG) understanding. It comprises three key components: (i) Heartcare-220K, a high-quality, structured, and comprehensive multimodal ECG dataset covering essential tasks such as disease diagnosis, waveform morphology analysis, and rhythm interpretation. (ii) Heartcare-Bench, a systematic and multi-dimensional benchmark designed to evaluate diagnostic intelligence and guide the optimization of Medical Multimodal Large Language Models (Med-MLLMs) in ECG scenarios. and (iii) HeartcareGPT with a tailored tokenizer Bidirectional ECG Abstract Tokenization (Beat), which compresses raw multi-lead signals into semantically rich discrete tokens via duallevel vector quantization and query-guided bidirectional diffusion mechanism. Built upon Heartcare-220K, HeartcareGPT achieves strong generalization and SoTA performance across multiple clinically meaningful tasks. Extensive experiments demonstrate that Heartcare Suite is highly effective in advancing ECGspecific multimodal understanding and evaluation. Our project is available at https://github.com/Wznnnnn/Heartcare-Suite .
Authors: Junpeng Lin, Tian Lan, Bo Zhang, Ke Lin, Dandan Miao, Huiru He, Jiantao Ye, Chen Zhang, Yan-fu Li
Abstract: Forecasting non-stationary time series is a challenging task because their statistical properties often change over time, making it hard for deep models to generalize well. Instance-level normalization techniques can help address shifts in temporal distribution. However, most existing methods overlook the multi-component nature of time series, where different components exhibit distinct non-stationary behaviors. In this paper, we propose Wavelet-based Disentangled Adaptive Normalization (WDAN), a model-agnostic framework designed to address non-stationarity in time series forecasting. WDAN uses discrete wavelet transforms to break down the input into low-frequency trends and high-frequency fluctuations. It then applies tailored normalization strategies to each part. For trend components that exhibit strong non-stationarity, we apply first-order differencing to extract stable features used for predicting normalization parameters. Extensive experiments on multiple benchmarks demonstrate that WDAN consistently improves forecasting accuracy across various backbone model. Code is available at this repository: https://github.com/MonBG/WDAN.
Authors: Han Ji, Yuqi Feng, Jiahao Fan, Yanan Sun
Abstract: Evaluation is a critical but costly procedure in neural architecture search (NAS). Performance predictors have been widely adopted to reduce evaluation costs by directly estimating architecture performance. The effectiveness of predictors is heavily influenced by the choice of loss functions. While traditional predictors employ regression loss functions to evaluate the absolute accuracy of architectures, recent approaches have explored various ranking-based loss functions, such as pairwise and listwise ranking losses, to focus on the ranking of architecture performance. Despite their success in NAS, the effectiveness and characteristics of these loss functions have not been thoroughly investigated. In this paper, we conduct the first comprehensive study on loss functions in performance predictors, categorizing them into three main types: regression, ranking, and weighted loss functions. Specifically, we assess eight loss functions using a range of NAS-relevant metrics on 13 tasks across five search spaces. Our results reveal that specific categories of loss functions can be effectively combined to enhance predictor-based NAS. Furthermore, our findings could provide practical guidance for selecting appropriate loss functions for various tasks. We hope this work provides meaningful insights to guide the development of loss functions for predictor-based methods in the NAS community.
Authors: Xiannan Hu, Tianyou Zeng, Xiaoming Yuan, Liwei Song, Guangyuan Zhang, Bangzheng He
Abstract: Serving large language models (LLMs) to millions of users requires efficient resource allocation and parallelism strategies. It is a labor intensive trial-and-error process to find such a strategy. We present BestServe, a novel framework for ranking serving strategies by estimating goodput under various operating scenarios. Supporting both collocated and disaggregated architectures, BestServe leverages an inference simulator built on an adapted roofline model and CPU-GPU dispatch dynamics. Our framework determines the optimal strategy in minutes on a single standard CPU, eliminating the need for costly benchmarking, while achieving predictions within a $20\%$ error margin. It appeals to be practical for rapid deployment planning because of its lightweight design and strong extensibility.
Authors: Hang Lv, Lianyu Hu, Mudi Jiang, Xinying Liu, Zengyou He
Abstract: Clustering ensemble has emerged as an important research topic in the field of machine learning. Although numerous methods have been proposed to improve clustering quality, most existing approaches overlook the need for interpretability in high-stakes applications. In domains such as medical diagnosis and financial risk assessment, algorithms must not only be accurate but also interpretable to ensure transparent and trustworthy decision-making. Therefore, to fill the gap of lack of interpretable algorithms in the field of clustering ensemble, we propose the first interpretable clustering ensemble algorithm in the literature. By treating base partitions as categorical variables, our method constructs a decision tree in the original feature space and use the statistical association test to guide the tree building process. Experimental results demonstrate that our algorithm achieves comparable performance to state-of-the-art (SOTA) clustering ensemble methods while maintaining an additional feature of interpretability. To the best of our knowledge, this is the first interpretable algorithm specifically designed for clustering ensemble, offering a new perspective for future research in interpretable clustering.
Authors: Andreas Bergmeister, Manish Krishan Lal, Stefanie Jegelka, Suvrit Sra
Abstract: We present a feasibility-seeking approach to neural network training. This mathematical optimization framework is distinct from conventional gradient-based loss minimization and uses projection operators and iterative projection algorithms. We reformulate training as a large-scale feasibility problem: finding network parameters and states that satisfy local constraints derived from its elementary operations. Training then involves projecting onto these constraints, a local operation that can be parallelized across the network. We introduce PJAX, a JAX-based software framework that enables this paradigm. PJAX composes projection operators for elementary operations, automatically deriving the solution operators for the feasibility problems (akin to autodiff for derivatives). It inherently supports GPU/TPU acceleration, provides a familiar NumPy-like API, and is extensible. We train diverse architectures (MLPs, CNNs, RNNs) on standard benchmarks using PJAX, demonstrating its functionality and generality. Our results show that this approach is as a compelling alternative to gradient-based training, with clear advantages in parallelism and the ability to handle non-differentiable operations.
Authors: Adrien Petralia, Philippe Charpentier, Youssef Kadhi, Themis Palpanas
Abstract: Millions of smart meters have been deployed worldwide, collecting the total power consumed by individual households. Based on these data, electricity suppliers offer their clients energy monitoring solutions to provide feedback on the consumption of their individual appliances. Historically, such estimates have relied on statistical methods that use coarse-grained total monthly consumption and static customer data, such as appliance ownership. Non-Intrusive Load Monitoring (NILM) is the problem of disaggregating a household's collected total power consumption to retrieve the consumed power for individual appliances. Current state-of-the-art (SotA) solutions for NILM are based on deep-learning (DL) and operate on subsequences of an entire household consumption reading. However, the non-stationary nature of real-world smart meter data leads to a drift in the data distribution within each segmented window, which significantly affects model performance. This paper introduces NILMFormer, a Transformer-based architecture that incorporates a new subsequence stationarization/de-stationarization scheme to mitigate the distribution drift and that uses a novel positional encoding that relies only on the subsequence's timestamp information. Experiments with 4 real-world datasets show that NILMFormer significantly outperforms the SotA approaches. Our solution has been deployed as the backbone algorithm for EDF's (Electricit\'e De France) consumption monitoring service, delivering detailed insights to millions of customers about their individual appliances' power consumption. This paper appeared in KDD 2025.
Authors: Adrien Petralia, Paul Boniol, Philippe Charpentier, Themis Palpanas
Abstract: Improving smart grid system management is crucial in the fight against climate change, and enabling consumers to play an active role in this effort is a significant challenge for electricity suppliers. In this regard, millions of smart meters have been deployed worldwide in the last decade, recording the main electricity power consumed in individual households. This data produces valuable information that can help them reduce their electricity footprint; nevertheless, the collected signal aggregates the consumption of the different appliances running simultaneously in the house, making it difficult to apprehend. Non-Intrusive Load Monitoring (NILM) refers to the challenge of estimating the power consumption, pattern, or on/off state activation of individual appliances using the main smart meter signal. Recent methods proposed to tackle this task are based on a fully supervised deep-learning approach that requires both the aggregate signal and the ground truth of individual appliance power. However, such labels are expensive to collect and extremely scarce in practice, as they require conducting intrusive surveys in households to monitor each appliance. In this paper, we introduce CamAL, a weakly supervised approach for appliance pattern localization that only requires information on the presence of an appliance in a household to be trained. CamAL merges an ensemble of deep-learning classifiers combined with an explainable classification method to be able to localize appliance patterns. Our experimental evaluation, conducted on 4 real-world datasets, demonstrates that CamAL significantly outperforms existing weakly supervised baselines and that current SotA fully supervised NILM approaches require significantly more labels to reach CamAL performances. The source of our experiments is available at: https://github.com/adrienpetralia/CamAL. This paper appeared in ICDE 2025.
Authors: Shirui Zhou, Jiying Yan, Junfang Tian, Tao Wang, Yongfu Li, Shiquan Zhong
Abstract: A fundamental challenge in car-following modeling lies in accurately representing the multi-scale complexity of driving behaviors, particularly the intra-driver heterogeneity where a single driver's actions fluctuate dynamically under varying conditions. While existing models, both conventional and data-driven, address behavioral heterogeneity to some extent, they often emphasize inter-driver heterogeneity or rely on simplified assumptions, limiting their ability to capture the dynamic heterogeneity of a single driver under different driving conditions. To address this gap, we propose a novel data-driven car-following framework that systematically embeds discrete driving regimes (e.g., steady-state following, acceleration, cruising) into vehicular motion predictions. Leveraging high-resolution traffic trajectory datasets, the proposed hybrid deep learning architecture combines Gated Recurrent Units for discrete driving regime classification with Long Short-Term Memory networks for continuous kinematic prediction, unifying discrete decision-making processes and continuous vehicular dynamics to comprehensively represent inter- and intra-driver heterogeneity. Driving regimes are identified using a bottom-up segmentation algorithm and Dynamic Time Warping, ensuring robust characterization of behavioral states across diverse traffic scenarios. Comparative analyses demonstrate that the framework significantly reduces prediction errors for acceleration (maximum MSE improvement reached 58.47\%), speed, and spacing metrics while reproducing critical traffic phenomena, such as stop-and-go wave propagation and oscillatory dynamics.
Authors: Adrien Petralia, Paul Boniol, Philippe Charpentier, Themis Palpanas
Abstract: In recent years, electricity suppliers have installed millions of smart meters worldwide to improve the management of the smart grid system. These meters collect a large amount of electrical consumption data to produce valuable information to help consumers reduce their electricity footprint. However, having non-expert users (e.g., consumers or sales advisors) understand these data and derive usage patterns for different appliances has become a significant challenge for electricity suppliers because these data record the aggregated behavior of all appliances. At the same time, ground-truth labels (which could train appliance detection and localization models) are expensive to collect and extremely scarce in practice. This paper introduces DeviceScope, an interactive tool designed to facilitate understanding smart meter data by detecting and localizing individual appliance patterns within a given time period. Our system is based on CamAL (Class Activation Map-based Appliance Localization), a novel weakly supervised approach for appliance localization that only requires the knowledge of the existence of an appliance in a household to be trained. This paper appeared in ICDE 2025.
Authors: Wenxuan Huo, Qiang He, Gang Zhu, Weifeng Huang
Abstract: Partial differential equations (PDEs) serve as the cornerstone of mathematical physics. In recent years, Physics-Informed Neural Networks (PINNs) have significantly reduced the dependence on large datasets by embedding physical laws directly into the training of neural networks. However, when dealing with complex problems, the accuracy of PINNs still has room for improvement. To address this issue, we introduce the Over-PINNs framework, which leverages automatic differentiation (AD) to generate higher-order auxiliary equations that impose additional physical constraints. These equations are incorporated as extra loss terms in the training process, effectively enhancing the model's ability to capture physical information through an "overdetermined" approach. Numerical results illustrate that this method exhibits strong versatility in solving various types of PDEs. It achieves a significant improvement in solution accuracy without incurring substantial additional computational costs.
Authors: Robbert Bosch, Wouter van Heeswijk, Patricia Rogetzer, Martijn Mes
Abstract: Accurately estimating the impact of road maintenance schedules on traffic conditions is important because maintenance operations can substantially worsen congestion if not carefully planned. Reliable estimates allow planners to avoid excessive delays during periods of roadwork. Since the exact increase in congestion is difficult to predict analytically, traffic simulations are commonly used to assess the redistribution of the flow of traffic. However, when applied to long-term maintenance planning involving many overlapping projects and scheduling alternatives, these simulations must be run thousands of times, resulting in a significant computational burden. This paper investigates the use of machine learning-based surrogate models to predict network-wide congestion caused by simultaneous road renovations. We frame the problem as a supervised learning task, using one-hot encodings, engineered traffic features, and heuristic approximations. A range of linear, ensemble-based, probabilistic, and neural regression models is evaluated under an online learning framework in which data progressively becomes available. The experimental results show that the Costliest Subset Heuristic provides a reasonable approximation when limited training data is available, and that most regression models fail to outperform it, with the exception of XGBoost, which achieves substantially better accuracy. In overall performance, XGBoost significantly outperforms alternatives in a range of metrics, most strikingly Mean Absolute Percentage Error (MAPE) and Pinball loss, where it achieves a MAPE of 11% and outperforms the next-best model by 20% and 38% respectively. This modeling approach has the potential to reduce the computational burden of large-scale traffic assignment problems in maintenance planning.
Authors: Charmaine Barker, Daniel Bethell, Simos Gerasimou
Abstract: Reliability of deep learning models is critical for deployment in high-stakes applications, where out-of-distribution or adversarial inputs may lead to detrimental outcomes. Evidential Deep Learning, an efficient paradigm for uncertainty quantification, models predictions as Dirichlet distributions of a single forward pass. However, EDL is particularly vulnerable to adversarially perturbed inputs, making overconfident errors. Conflict-aware Evidential Deep Learning (C-EDL) is a lightweight post-hoc uncertainty quantification approach that mitigates these issues, enhancing adversarial and OOD robustness without retraining. C-EDL generates diverse, task-preserving transformations per input and quantifies representational disagreement to calibrate uncertainty estimates when needed. C-EDL's conflict-aware prediction adjustment improves detection of OOD and adversarial inputs, maintaining high in-distribution accuracy and low computational overhead. Our experimental evaluation shows that C-EDL significantly outperforms state-of-the-art EDL variants and competitive baselines, achieving substantial reductions in coverage for OOD data (up to 55%) and adversarial data (up to 90%), across a range of datasets, attack types, and uncertainty metrics.
Authors: Andr\'es Guzm\'an-Cordero, Floor Eijkelboom, Jan-Willem van de Meent
Abstract: While denoising diffusion and flow matching have driven major advances in generative modeling, their application to tabular data remains limited, despite its ubiquity in real-world applications. To this end, we develop TabbyFlow, a variational Flow Matching (VFM) method for tabular data generation. To apply VFM to data with mixed continuous and discrete features, we introduce Exponential Family Variational Flow Matching (EF-VFM), which represents heterogeneous data types using a general exponential family distribution. We hereby obtain an efficient, data-driven objective based on moment matching, enabling principled learning of probability paths over mixed continuous and discrete variables. We also establish a connection between variational flow matching and generalized flow matching objectives based on Bregman divergences. Evaluation on tabular data benchmarks demonstrates state-of-the-art performance compared to baselines.
Authors: Luka Hobor, Mario Brcic, Lidija Polutnik, Ante Kapetanovic
Abstract: Accurate forecasting is key for all business planning. When estimated sales are too high, brick-and-mortar retailers may incur higher costs due to unsold inventories, higher labor and storage space costs, etc. On the other hand, when forecasts underestimate the level of sales, firms experience lost sales, shortages, and impact on the reputation of the retailer in their relevant market. Accurate forecasting presents a competitive advantage for companies. It facilitates the achievement of revenue and profit goals and execution of pricing strategy and tactics. In this study, we provide an exhaustive assessment of the forecasting models applied to a high-resolution brick-and-mortar retail dataset. Our forecasting framework addresses the problems found in retail environments, including intermittent demand, missing values, and frequent product turnover. We compare tree-based ensembles (such as XGBoost and LightGBM) and state-of-the-art neural network architectures (including N-BEATS, NHITS, and the Temporal Fusion Transformer) across various experimental settings. Our results show that localized modeling strategies especially those using tree-based models on individual groups with non-imputed data, consistently deliver superior forecasting accuracy and computational efficiency. In contrast, neural models benefit from advanced imputation methods, yet still fall short in handling the irregularities typical of physical retail data. These results further practical understanding for model selection in retail environment and highlight the significance of data preprocessing to improve forecast performance.
Authors: Samuele Salti, Andrea Pinto, Alessandro Lanza, Serena Morigi
Abstract: One-dimensional signal decomposition is a well-established and widely used technique across various scientific fields. It serves as a highly valuable pre-processing step for data analysis. While traditional decomposition techniques often rely on mathematical models, recent research suggests that applying the latest deep learning models to this problem presents an exciting, unexplored area with promising potential. This work presents a novel method for the additive decomposition of one-dimensional signals. We leverage the Transformer architecture to decompose signals into their constituent components: piece-wise constant, smooth (low-frequency oscillatory), textured (high-frequency oscillatory), and a noise component. Our model, trained on synthetic data, achieves excellent accuracy in modeling and decomposing input signals from the same distribution, as demonstrated by the experimental results.
Authors: Alessandro Montenegro, Leonardo Cesani, Marco Mussi, Matteo Papini, Alberto Maria Metelli
Abstract: Constrained Reinforcement Learning (CRL) addresses sequential decision-making problems where agents are required to achieve goals by maximizing the expected return while meeting domain-specific constraints. In this setting, policy-based methods are widely used thanks to their advantages when dealing with continuous-control problems. These methods search in the policy space with an action-based or a parameter-based exploration strategy, depending on whether they learn the parameters of a stochastic policy or those of a stochastic hyperpolicy. We introduce an exploration-agnostic algorithm, called C-PG, which enjoys global last-iterate convergence guarantees under gradient domination assumptions. Furthermore, under specific noise models where the (hyper)policy is expressed as a stochastic perturbation of the actions or of the parameters of an underlying deterministic policy, we additionally establish global last-iterate convergence guarantees of C-PG to the optimal deterministic policy. This holds when learning a stochastic (hyper)policy and subsequently switching off the stochasticity at the end of training, thereby deploying a deterministic policy. Finally, we empirically validate both the action-based (C-PGAE) and parameter-based (C-PGPE) variants of C-PG on constrained control tasks, and compare them against state-of-the-art baselines, demonstrating their effectiveness, in particular when deploying deterministic policies after training.
Authors: Tianjun Yao, Haoxuan Li, Yongqiang Chen, Tongliang Liu, Le Song, Eric Xing, Zhiqiang Shen
Abstract: Graph Neural Networks (GNNs) often encounter significant performance degradation under distribution shifts between training and test data, hindering their applicability in real-world scenarios. Recent studies have proposed various methods to address the out-of-distribution generalization challenge, with many methods in the graph domain focusing on directly identifying an invariant subgraph that is predictive of the target label. However, we argue that identifying the edges from the invariant subgraph directly is challenging and error-prone, especially when some spurious edges exhibit strong correlations with the targets. In this paper, we propose PrunE, the first pruning-based graph OOD method that eliminates spurious edges to improve OOD generalizability. By pruning spurious edges, \mine{} retains the invariant subgraph more comprehensively, which is critical for OOD generalization. Specifically, PrunE employs two regularization terms to prune spurious edges: 1) graph size constraint to exclude uninformative spurious edges, and 2) $\epsilon$-probability alignment to further suppress the occurrence of spurious edges. Through theoretical analysis and extensive experiments, we show that PrunE achieves superior OOD performance and outperforms previous state-of-the-art methods significantly. Codes are available at: \href{https://github.com/tianyao-aka/PrunE-GraphOOD}{https://github.com/tianyao-aka/PrunE-GraphOOD}.
URLs: https://github.com/tianyao-aka/PrunE-GraphOOD, https://github.com/tianyao-aka/PrunE-GraphOOD
Authors: Adil Hasan, Thomas Peyrin
Abstract: Significant investments have been made towards the commodification of diffusion models for generation of diverse media. Their mass-market adoption is however still hobbled by the intense hardware resource requirements of diffusion model inference. Model quantization strategies tailored specifically towards diffusion models have been useful in easing this burden, yet have generally explored the Uniform Scalar Quantization (USQ) family of quantization methods. In contrast, Vector Quantization (VQ) methods, which operate on groups of multiple related weights as the basic unit of compression, have seen substantial success in Large Language Model (LLM) quantization. In this work, we apply codebook-based additive vector quantization to the problem of diffusion model compression. Our resulting approach achieves a new Pareto frontier for the extremely low-bit weight quantization on the standard class-conditional benchmark of LDM-4 on ImageNet at 20 inference time steps. Notably, we report sFID 1.92 points lower than the full-precision model at W4A8 and the best-reported results for FID, sFID and ISC at W2A8. We are also able to demonstrate FLOPs savings on arbitrary hardware via an efficient inference kernel, as opposed to savings resulting from small integer operations which may lack broad hardware support.
Authors: Motoki Omura, Kazuki Ota, Takayuki Osa, Yusuke Mukuta, Tatsuya Harada
Abstract: For continuous action spaces, actor-critic methods are widely used in online reinforcement learning (RL). However, unlike RL algorithms for discrete actions, which generally model the optimal value function using the Bellman optimality operator, RL algorithms for continuous actions typically model Q-values for the current policy using the Bellman operator. These algorithms for continuous actions rely exclusively on policy updates for improvement, which often results in low sample efficiency. This study examines the effectiveness of incorporating the Bellman optimality operator into actor-critic frameworks. Experiments in a simple environment show that modeling optimal values accelerates learning but leads to overestimation bias. To address this, we propose an annealing approach that gradually transitions from the Bellman optimality operator to the Bellman operator, thereby accelerating learning while mitigating bias. Our method, combined with TD3 and SAC, significantly outperforms existing approaches across various locomotion and manipulation tasks, demonstrating improved performance and robustness to hyperparameters related to optimality.
Authors: Jacob Bamberger, Benjamin Gutteridge, Scott le Roux, Michael M. Bronstein, Xiaowen Dong
Abstract: Long-range graph tasks -- those dependent on interactions between distant nodes -- are an open problem in graph neural network research. Real-world benchmark tasks, especially the Long Range Graph Benchmark, have become popular for validating the long-range capability of proposed architectures. However, this is an empirical approach that lacks both robustness and theoretical underpinning; a more principled characterization of the long-range problem is required. To bridge this gap, we formalize long-range interactions in graph tasks, introduce a range measure for operators on graphs, and validate it with synthetic experiments. We then leverage our measure to examine commonly used tasks and architectures, and discuss to what extent they are, in fact, long-range. We believe our work advances efforts to define and address the long-range problem on graphs, and that our range measure will aid evaluation of new datasets and architectures.
Authors: Yujia Huo, Jianchun Liu, Hongli Xu, Zhenguo Ma, Shilong Wang, Liusheng Huang
Abstract: Federated fine-tuning (FedFT) of large language models (LLMs) has emerged as a promising solution for adapting models to distributed data environments while ensuring data privacy. Existing FedFT methods predominantly utilize parameter-efficient fine-tuning (PEFT) techniques to reduce communication and computation overhead. However, they often fail to adequately address the catastrophic forgetting, a critical challenge arising from continual adaptation in distributed environments. The traditional centralized fine-tuning methods, which are not designed for the heterogeneous and privacy-constrained nature of federated environments, struggle to mitigate this issue effectively. Moreover, the challenge is further exacerbated by significant variation in data distributions and device capabilities across clients, which leads to intensified forgetting and degraded model generalization. To tackle these issues, we propose FedBE, a novel FedFT framework that integrates an adaptive transformer block expansion mechanism with a dynamic trainable-block allocation strategy. Specifically, FedBE expands trainable blocks within the model architecture, structurally separating newly learned task-specific knowledge from the original pre-trained representations. Additionally, FedBE dynamically assigns these trainable blocks to clients based on their data distributions and computational capabilities. This enables the framework to better accommodate heterogeneous federated environments and enhances the generalization ability of the model.Extensive experiments show that compared with existing federated fine-tuning methods, FedBE achieves 12-74% higher accuracy retention on general tasks after fine-tuning and a model convergence acceleration ratio of 1.9-3.1x without degrading the accuracy of downstream tasks.
Authors: Geonwoo Cho, Jaemoon Lee, Jaegyun Im, Subi Lee, Jihwan Lee, Sundong Kim
Abstract: Skill-based reinforcement learning (SBRL) enables rapid adaptation in environments with sparse rewards by pretraining a skill-conditioned policy. Effective skill learning requires jointly maximizing both exploration and skill diversity. However, existing methods often face challenges in simultaneously optimizing for these two conflicting objectives. In this work, we propose a new method, Adaptive Multi-objective Projection for balancing Exploration and skill Diversification (AMPED), which explicitly addresses both exploration and skill diversification. We begin by conducting extensive ablation studies to identify and define a set of objectives that effectively capture the aspects of exploration and skill diversity, respectively. During the skill pretraining phase, AMPED introduces a gradient surgery technique to balance the objectives of exploration and skill diversity, mitigating conflicts and reducing reliance on heuristic tuning. In the subsequent fine-tuning phase, AMPED incorporates a skill selector module that dynamically selects suitable skills for downstream tasks, based on task-specific performance signals. Our approach achieves performance that surpasses SBRL baselines across various benchmarks. These results highlight the importance of explicitly harmonizing exploration and diversity and demonstrate the effectiveness of AMPED in enabling robust and generalizable skill learning. Project Page: https://geonwoo.me/amped/
Authors: Yuheng Lei, Sitong Mao, Shunbo Zhou, Hongyuan Zhang, Xuelong Li, Ping Luo
Abstract: A generalist agent must continuously learn and adapt throughout its lifetime, achieving efficient forward transfer while minimizing catastrophic forgetting. Previous work within the dominant pretrain-then-finetune paradigm has explored parameter-efficient fine-tuning for single-task adaptation, effectively steering a frozen pretrained model with a small number of parameters. However, in the context of lifelong learning, these methods rely on the impractical assumption of a test-time task identifier and restrict knowledge sharing among isolated adapters. To address these limitations, we propose Dynamic Mixture of Progressive Parameter-Efficient Expert Library (DMPEL) for lifelong robot learning. DMPEL progressively learn a low-rank expert library and employs a lightweight router to dynamically combine experts into an end-to-end policy, facilitating flexible behavior during lifelong adaptation. Moreover, by leveraging the modular structure of the fine-tuned parameters, we introduce coefficient replay to guide the router in accurately retrieving frozen experts for previously encountered tasks, thereby mitigating catastrophic forgetting. This method is significantly more storage- and computationally-efficient than applying demonstration replay to the entire policy. Extensive experiments on the lifelong manipulation benchmark LIBERO demonstrate that our framework outperforms state-of-the-art lifelong learning methods in success rates across continual adaptation, while utilizing minimal trainable parameters and storage.
Authors: Yi-Chun Liao, Chieh-Lin Tsai, Yuan-Hao Chang, Cam\'elia Slimani, Jalil Boukhobza, Tei-Wei Kuo
Abstract: Although deep learning has demonstrated remarkable capabilities in learning from unstructured data, modern tree-based ensemble models remain superior in extracting relevant information and learning from structured datasets. While several efforts have been made to accelerate tree-based models, the inherent characteristics of the models pose significant challenges for conventional accelerators. Recent research leveraging content-addressable memory (CAM) offers a promising solution for accelerating tree-based models, yet existing designs suffer from excessive memory consumption and low utilization. This work addresses these challenges by introducing RETENTION, an end-to-end framework that significantly reduces CAM capacity requirement for tree-based model inference. We propose an iterative pruning algorithm with a novel pruning criterion tailored for bagging-based models (e.g., Random Forest), which minimizes model complexity while ensuring controlled accuracy degradation. Additionally, we present a tree mapping scheme that incorporates two innovative data placement strategies to alleviate the memory redundancy caused by the widespread use of don't care states in CAM. Experimental results show that implementing the tree mapping scheme alone achieves $1.46\times$ to $21.30 \times$ better space efficiency, while the full RETENTION framework yields $4.35\times$ to $207.12\times$ improvement with less than 3% accuracy loss. These results demonstrate that RETENTION is highly effective in reducing CAM capacity requirement, providing a resource-efficient direction for tree-based model acceleration.
Authors: Sanna Jarl, Jens Sj\"olund, Robert J. W. Frost, Anders Holst, Jonathan J. S. Scragg
Abstract: Self-driving labs (SDLs), employing automation and machine learning (ML) to accelerate experimental procedures, have enormous potential in the discovery of new materials. However, in thin film science, SDLs are mainly restricted to solution-based synthetic methods which are easier to automate but cannot access the broad chemical space of inorganic materials. This work presents an SDL based on magnetron co-sputtering. We are using combinatorial frameworks, obtaining accurate composition maps on multi-element, compositionally graded thin films. This normally requires time-consuming ex-situ analysis prone to systematic errors. We present a rapid and calibration-free in-situ, ML driven approach to produce composition maps for arbitrary source combinations and sputtering conditions. We develop a method to predict the composition distribution in a multi-element combinatorial thin film, using in-situ measurements from quartz-crystal microbalance sensors placed in a sputter chamber. For a given source, the sensor readings are learned as a function of the sputtering pressure and magnetron power, through active learning using Gaussian processes (GPs). The final GPs are combined with a geometric model of the deposition flux distribution in the chamber, which allows interpolation of the deposition rates from each source, at any position across the sample. We investigate several acquisition functions for the ML procedure. A fully Bayesian GP - BALM (Bayesian active learning MacKay) - achieved the best performance, learning the deposition rates for a single source in 10 experiments. Prediction accuracy for co-sputtering composition distributions was verified experimentally. Our framework dramatically increases throughput by avoiding the need for extensive characterisation or calibration, thus demonstrating the potential of ML-guided SDLs to accelerate materials exploration.
Authors: Shilong Tao, Zhe Feng, Haonan Sun, Zhanxing Zhu, Yunhuai Liu
Abstract: Scientific computing for large deformation of elastic-plastic solids is critical for numerous real-world applications. Classical numerical solvers rely primarily on local discrete linear approximation and are constrained by an inherent trade-off between accuracy and efficiency. Recently, deep learning models have achieved impressive progress in solving the continuum mechanism. While previous models have explored various architectures and constructed coefficient-solution mappings, they are designed for general instances without considering specific problem properties and hard to accurately handle with complex elastic-plastic solids involving contact, loading and unloading. In this work, we take stretch bending, a popular metal fabrication technique, as our case study and introduce LaDEEP, a deep learning-based surrogate model for \textbf{La}rge \textbf{De}formation of \textbf{E}lastic-\textbf{P}lastic Solids. We encode the partitioned regions of the involved slender solids into a token sequence to maintain their essential order property. To characterize the physical process of the solid deformation, a two-stage Transformer-based module is designed to predict the deformation with the sequence of tokens as input. Empirically, LaDEEP achieves five magnitudes faster speed than finite element methods with a comparable accuracy, and gains 20.47\% relative improvement on average compared to other deep learning baselines. We have also deployed our model into a real-world industrial production system, and it has shown remarkable performance in both accuracy and efficiency.
Authors: Neal Mangaokar, Ashish Hooda, Zhuohang Li, Bradley A. Malin, Kassem Fawaz, Somesh Jha, Atul Prakash, Amrita Roy Chowdhury
Abstract: Membership inference tests aim to determine whether a particular data point was included in a language model's training set. However, recent works have shown that such tests often fail under the strict definition of membership based on exact matching, and have suggested relaxing this definition to include semantic neighbors as members as well. In this work, we show that membership inference tests are still unreliable under this relaxation - it is possible to poison the training dataset in a way that causes the test to produce incorrect predictions for a target point. We theoretically reveal a trade-off between a test's accuracy and its robustness to poisoning. We also present a concrete instantiation of this poisoning attack and empirically validate its effectiveness. Our results show that it can degrade the performance of existing tests to well below random.
Authors: Yihang Wang, Yuying Qiu, Peng Chen, Yang Shu, Zhongwen Rao, Lujia Pan, Bin Yang, Chenjuan Guo
Abstract: Existing works on general time series forecasting build foundation models with heavy model parameters through large-scale multi-source pre-training. These models achieve superior generalization ability across various datasets at the cost of significant computational burdens and limitations in resource-constrained scenarios. This paper introduces LightGTS, a lightweight general time series forecasting model designed from the perspective of consistent periodical modeling. To handle diverse scales and intrinsic periods in multi-source pre-training, we introduce Periodical Tokenization, which extracts consistent periodic patterns across different datasets with varying scales. To better utilize the periodicity in the decoding process, we further introduce Periodical Parallel Decoding, which leverages historical tokens to improve forecasting. Based on the two techniques above which fully leverage the inductive bias of periods inherent in time series, LightGTS uses a lightweight model to achieve outstanding performance on general time series forecasting. It achieves state-of-the-art forecasting performance on 9 real-world benchmarks in both zero-shot and full-shot settings with much better efficiency compared with existing time series foundation models.
Authors: Shilong Tao, Zhe Feng, Haonan Sun, Zhanxing Zhu, Yunhuai Liu
Abstract: Multi-solid systems are foundational to a wide range of real-world applications, yet modeling their complex interactions remains challenging. Existing deep learning methods predominantly rely on implicit modeling, where the factors influencing solid deformation are not explicitly represented but are instead indirectly learned. However, as the number of solids increases, these methods struggle to accurately capture intricate physical interactions. In this paper, we introduce a novel explicit modeling paradigm that incorporates factors influencing solid deformation through structured modules. Specifically, we present Unisoma, a unified and flexible Transformer-based model capable of handling variable numbers of solids. Unisoma directly captures physical interactions using contact modules and adaptive interaction allocation mechanism, and learns the deformation through a triplet relationship. Compared to implicit modeling techniques, explicit modeling is more well-suited for multi-solid systems with diverse coupling patterns, as it enables detailed treatment of each solid while preventing information blending and confusion. Experimentally, Unisoma achieves consistent state-of-the-art performance across seven well-established datasets and two complex multi-solid tasks. Code is avaiable at \href{this link}{https://github.com/therontau0054/Unisoma}.
Authors: Jake Robertson, Arik Reuter, Siyuan Guo, Noah Hollmann, Frank Hutter, Bernhard Sch\"olkopf
Abstract: Estimation of causal effects is critical to a range of scientific disciplines. Existing methods for this task either require interventional data, knowledge about the ground truth causal graph, or rely on assumptions such as unconfoundedness, restricting their applicability in real-world settings. In the domain of tabular machine learning, Prior-data fitted networks (PFNs) have achieved state-of-the-art predictive performance, having been pre-trained on synthetic data to solve tabular prediction problems via in-context learning. To assess whether this can be transferred to the harder problem of causal effect estimation, we pre-train PFNs on synthetic data drawn from a wide variety of causal structures, including interventions, to predict interventional outcomes given observational data. Through extensive experiments on synthetic case studies, we show that our approach allows for the accurate estimation of causal effects without knowledge of the underlying causal graph. We also perform ablation studies that elucidate Do-PFN's scalability and robustness across datasets with a variety of causal characteristics.
Authors: Tobias W\"urth, Niklas Freymuth, Gerhard Neumann, Luise K\"arger
Abstract: Graph-based learned simulators have emerged as a promising approach for simulating physical systems on unstructured meshes, offering speed and generalization across diverse geometries. However, they often struggle with capturing global phenomena, such as bending or long-range correlations, and suffer from error accumulation over long rollouts due to their reliance on local message passing and direct next-step prediction. We address these limitations by introducing the Rolling Diffusion-Batched Inference Network (ROBIN), a novel learned simulator that integrates two key innovations: (i) Rolling Diffusion, a parallelized inference scheme that amortizes the cost of diffusion-based refinement across physical time steps by overlapping denoising steps across a temporal window. (ii) A Hierarchical Graph Neural Network built on algebraic multigrid coarsening, enabling multiscale message passing across different mesh resolutions. This architecture, implemented via Algebraic-hierarchical Message Passing Networks, captures both fine-scale local dynamics and global structural effects critical for phenomena like beam bending or multi-body contact. We validate ROBIN on challenging 2D and 3D solid mechanics benchmarks involving geometric, material, and contact nonlinearities. ROBIN achieves state-of-the-art accuracy on all tasks, substantially outperforming existing next-step learned simulators while reducing inference time by up to an order of magnitude compared to standard diffusion simulators.
Authors: Haripriya Harikumar, Santu Rana
Abstract: Standard uncertainty estimation techniques, such as dropout, often struggle to clearly distinguish reliable predictions from unreliable ones. We attribute this limitation to noisy classifier weights, which, while not impairing overall class-level predictions, render finer-level statistics less informative. To address this, we propose a novel test-time optimization method that accounts for the impact of such noise to produce more reliable confidence estimates. This score defines a monotonic subset-selection function, where population accuracy consistently increases as samples with lower scores are removed, and it demonstrates superior performance in standard risk-based metrics such as AUSE and AURC. Additionally, our method effectively identifies discrepancies between training and test distributions, reliably differentiates in-distribution from out-of-distribution samples, and elucidates key differences between CNN and ViT classifiers across various vision datasets.
Authors: Linda Lu, Ayush Sekhari, Karthik Sridharan
Abstract: Machine unlearning addresses the problem of updating a machine learning model/system trained on a dataset $S$ so that the influence of a set of deletion requests $U \subseteq S$ on the unlearned model is minimized. The gold standard definition of unlearning demands that the updated model, after deletion, be nearly identical to the model obtained by retraining. This definition is designed for a worst-case attacker (one who can recover not only the unlearned model but also the remaining data samples, i.e., $S \setminus U$). Such a stringent definition has made developing efficient unlearning algorithms challenging. However, such strong attackers are also unrealistic. In this work, we propose a new definition, system-aware unlearning, which aims to provide unlearning guarantees against an attacker that can at best only gain access to the data stored in the system for learning/unlearning requests and not all of $S\setminus U$. With this new definition, we use the simple intuition that if a system can store less to make its learning/unlearning updates, it can be more secure and update more efficiently against a system-aware attacker. Towards that end, we present an exact system-aware unlearning algorithm for linear classification using a selective sampling-based approach, and we generalize the method for classification with general function classes. We theoretically analyze the tradeoffs between deletion capacity, accuracy, memory, and computation time.
Authors: Wenhao Dai, Haodong Deng, Mengfei Rong, Xinyu Yang, Hongyu Liu, Fangxin Liu, Hailong Yang, Weifeng Liu, Qingxiao Sun
Abstract: Large language models are popular around the world due to their powerful understanding capabilities. As the core component of LLMs, accelerating Transformer through parallelization has gradually become a hot research topic. Mask layers introduce sparsity into Transformer to reduce calculations. However, previous works rarely focus on the performance optimization of sparse Transformer. Moreover, rule-based mechanisms ignore the fusion opportunities of mixed-type operators and fail to adapt to various sequence lengths. To address the above problems, we propose STOF, a framework that incorporates optimizations for Sparse Transformer via flexible masking and operator fusion on GPU. We firstly unify the storage format and kernel implementation for the multi-head attention. Then, we map fusion schemes to compilation templates and determine the optimal parameter setting through a two-stage search engine. The experimental results show that compared to the state-of-the-art work, STOF achieves maximum speedups of 1.7x in MHA computation and 1.5x in end-to-end inference.
Authors: Rujikorn Charakorn, Edoardo Cetin, Yujin Tang, Robert Tjarko Lange
Abstract: While Foundation Models provide a general tool for rapid content creation, they regularly require task-specific adaptation. Traditionally, this exercise involves careful curation of datasets and repeated fine-tuning of the underlying model. Fine-tuning techniques enable practitioners to adapt foundation models for many new applications but require expensive and lengthy training while being notably sensitive to hyper-parameter choices. To overcome these limitations, we introduce Text-to-LoRA (T2L), a model capable of adapting Large Language Models on the fly solely based on a natural language description of the target task. T2L is a hypernetwork trained to construct LoRAs in a single inexpensive forward pass. After training T2L on a suite of 9 pre-trained LoRA adapters (GSM8K, Arc, etc.), we show that the ad-hoc reconstructed LoRA instances match the performance of task-specific adapters across the corresponding test sets. Furthermore, T2L can compress hundreds of LoRA instances and zero-shot generalize to entirely unseen tasks. This approach provides a significant step towards democratizing the specialization of foundation models and enables language-based adaptation with minimal compute requirements. Our code is available at https://github.com/SakanaAI/text-to-lora
Authors: Graham Cormode, Samuel Maddock, Enayat Ullah, Shripad Gade
Abstract: Synthetic data is often positioned as a solution to replace sensitive fixed-size datasets with a source of unlimited matching data, freed from privacy concerns. There has been much progress in synthetic data generation over the last decade, leveraging corresponding advances in machine learning and data analytics. In this survey, we cover the key developments and the main concepts in tabular synthetic data generation, including paradigms based on probabilistic graphical models and on deep learning. We provide background and motivation, before giving a technical deep-dive into the methodologies. We also address the limitations of synthetic data, by studying attacks that seek to retrieve information about the original sensitive data. Finally, we present extensions and open problems in this area.
Authors: Cheng-Long Wang, Qi Li, Zihang Xiang, Yinzhi Cao, Di Wang
Abstract: Growing concerns over data privacy and security highlight the importance of machine unlearning--removing specific data influences from trained models without full retraining. Techniques like Membership Inference Attacks (MIAs) are widely used to externally assess successful unlearning. However, existing methods face two key limitations: (1) maximizing MIA effectiveness (e.g., via online attacks) requires prohibitive computational resources, often exceeding retraining costs; (2) MIAs, designed for binary inclusion tests, struggle to capture granular changes in approximate unlearning. To address these challenges, we propose the Interpolated Approximate Measurement (IAM), a framework natively designed for unlearning inference. IAM quantifies sample-level unlearning completeness by interpolating the model's generalization-fitting behavior gap on queried samples. IAM achieves strong performance in binary inclusion tests for exact unlearning and high correlation for approximate unlearning--scalable to LLMs using just one pre-trained shadow model. We theoretically analyze how IAM's scoring mechanism maintains performance efficiently. We then apply IAM to recent approximate unlearning algorithms, revealing general risks of both over-unlearning and under-unlearning, underscoring the need for stronger safeguards in approximate unlearning systems. The code is available at https://github.com/Happy2Git/Unlearning_Inference_IAM.
URLs: https://github.com/Happy2Git/Unlearning_Inference_IAM.
Authors: Xudong Zhang, Renato Cordeiro de Amorim
Abstract: Unsupervised feature selection is critical for improving clustering performance in high-dimensional data, where irrelevant features can obscure meaningful structure. In this work, we introduce the Minkowski weighted $k$-means++, a novel initialisation strategy for the Minkowski Weighted $k$-means. Our initialisation selects centroids probabilistically using feature relevance estimates derived from the data itself. Building on this, we propose two new feature selection algorithms, FS-MWK++, which aggregates feature weights across a range of Minkowski exponents to identify stable and informative features, and SFS-MWK++, a scalable variant based on subsampling. We support our approach with a theoretical guarantee under mild assumptions and extensive experiments showing that our methods consistently outperform existing alternatives.
Authors: Weixun Wang, Shaopan Xiong, Gengru Chen, Wei Gao, Sheng Guo, Yancheng He, Ju Huang, Jiaheng Liu, Zhendong Li, Xiaoyang Li, Zichen Liu, Haizhou Zhao, Dakai An, Lunxi Cao, Qiyang Cao, Wanxi Deng, Feilei Du, Yiliang Gu, Jiahe Li, Xiang Li, Mingjie Liu, Yijia Luo, Zihe Liu, Yadao Wang, Pei Wang, Tianyuan Wu, Yanan Wu, Yuheng Zhao, Shuaibing Zhao, Jin Yang, Siran Yang, Yingshui Tan, Huimin Yi, Yuchi Xu, Yujin Yuan, Xingyao Zhang, Lin Qu, Wenbo Su, Wei Wang, Jiamang Wang, Bo Zheng
Abstract: We introduce ROLL, an efficient, scalable, and user-friendly library designed for Reinforcement Learning Optimization for Large-scale Learning. ROLL caters to three primary user groups: tech pioneers aiming for cost-effective, fault-tolerant large-scale training, developers requiring flexible control over training workflows, and researchers seeking agile experimentation. ROLL is built upon several key modules to serve these user groups effectively. First, a single-controller architecture combined with an abstraction of the parallel worker simplifies the development of the training pipeline. Second, the parallel strategy and data transfer modules enable efficient and scalable training. Third, the rollout scheduler offers fine-grained management of each sample's lifecycle during the rollout stage. Fourth, the environment worker and reward worker support rapid and flexible experimentation with agentic RL algorithms and reward designs. Finally, AutoDeviceMapping allows users to assign resources to different models flexibly across various stages.
Authors: Pascal Plettenberg, Dominik K\"ohler, Bernhard Sick, Josephine M. Thomas
Abstract: Graph Neural Networks (GNNs) have become essential for learning from graph-structured data. However, existing GNNs do not consider the conservation law inherent in graphs associated with a flow of physical resources, such as electrical current in power grids or traffic in transportation networks, which can lead to reduced model performance. To address this, we propose flow attention, which adapts existing graph attention mechanisms to satisfy Kirchhoff\'s first law. Furthermore, we discuss how this modification influences the expressivity and identify sets of non-isomorphic graphs that can be discriminated by flow attention but not by standard attention. Through extensive experiments on two flow graph datasets (electronic circuits and power grids), we demonstrate that flow attention enhances the performance of attention-based GNNs on both graph-level classification and regression tasks.
Authors: Thomas Borsani, Andrea Rosani, Giuseppe Nicosia, Giuseppe Di Fatta
Abstract: The multi-task learning ($MTL$) paradigm aims to simultaneously learn multiple tasks within a single model capturing higher-level, more general hidden patterns that are shared by the tasks. In deep learning, a significant challenge in the backpropagation training process is the design of advanced optimisers to improve the convergence speed and stability of the gradient descent learning rule. In particular, in multi-task deep learning ($MTDL$) the multitude of tasks may generate potentially conflicting gradients that would hinder the concurrent convergence of the diverse loss functions. This challenge arises when the gradients of the task objectives have either different magnitudes or opposite directions, causing one or a few to dominate or to interfere with each other, thus degrading the training process. Gradient surgery methods address the problem explicitly dealing with conflicting gradients by adjusting the overall gradient trajectory. This work introduces a novel gradient surgery method, the Similarity-Aware Momentum Gradient Surgery (SAM-GS), which provides an effective and scalable approach based on a gradient magnitude similarity measure to guide the optimisation process. The SAM-GS surgery adopts gradient equalisation and modulation of the first-order momentum. A series of experimental tests have shown the effectiveness of SAM-GS on synthetic problems and $MTL$ benchmarks. Gradient magnitude similarity plays a crucial role in regularising gradient aggregation in $MTDL$ for the optimisation of the learning process.
Authors: Rihui Jin, Zheyu Xin, Xing Xie, Zuoyi Li, Guilin Qi, Yongrui Chen, Xinbang Dai, Tongtong Wu, Gholamreza Haffari
Abstract: Table reasoning (TR) requires structured reasoning over semi-structured tabular data and remains challenging, particularly for small language models (SLMs, e.g., LLaMA-8B) due to their limited capacity compared to large LMs (LLMs, e.g., GPT-4o). To narrow this gap, we explore program-based TR (P-TR), which circumvents key limitations of text-based TR (T-TR), notably in numerical reasoning, by generating executable programs. However, applying P-TR to SLMs introduces two challenges: (i) vulnerability to heterogeneity in table layouts, and (ii) inconsistency in reasoning due to limited code generation capability. We propose Table-r1, a two-stage P-TR method designed for SLMs. Stage 1 introduces an innovative self-supervised learning task, Layout Transformation Inference, to improve tabular layout generalization from a programmatic view. Stage 2 adopts a mix-paradigm variant of Group Relative Policy Optimization, enhancing P-TR consistency while allowing dynamic fallback to T-TR when needed. Experiments on four TR benchmarks demonstrate that Table-r1 outperforms all SLM-based methods, achieving at least a 15% accuracy improvement over the base model (LLaMA-8B) across all datasets and reaching performance competitive with LLMs.
Authors: Carolin Benjamins, Helena Graf, Sarah Segel, Difan Deng, Tim Ruhkopf, Leona Hennig, Soham Basu, Neeratyoy Mallik, Edward Bergman, Deyao Chen, Fran\c{c}ois Cl\'ement, Matthias Feurer, Katharina Eggensperger, Frank Hutter, Carola Doerr, Marius Lindauer
Abstract: Hyperparameter Optimization (HPO) is crucial to develop well-performing machine learning models. In order to ease prototyping and benchmarking of HPO methods, we propose carps, a benchmark framework for Comprehensive Automated Research Performance Studies allowing to evaluate N optimizers on M benchmark tasks. In this first release of carps, we focus on the four most important types of HPO task types: blackbox, multi-fidelity, multi-objective and multi-fidelity-multi-objective. With 3 336 tasks from 5 community benchmark collections and 28 variants of 9 optimizer families, we offer the biggest go-to library to date to evaluate and compare HPO methods. The carps framework relies on a purpose-built, lightweight interface, gluing together optimizers and benchmark tasks. It also features an analysis pipeline, facilitating the evaluation of optimizers on benchmarks. However, navigating a huge number of tasks while developing and comparing methods can be computationally infeasible. To address this, we obtain a subset of representative tasks by minimizing the star discrepancy of the subset, in the space spanned by the full set. As a result, we propose an initial subset of 10 to 30 diverse tasks for each task type, and include functionality to re-compute subsets as more benchmarks become available, enabling efficient evaluations. We also establish a first set of baseline results on these tasks as a measure for future comparisons. With carps (https://www.github.com/automl/CARP-S), we make an important step in the standardization of HPO evaluation.
Authors: Armand Kassa\"i Koupa\"i, Lise Le Boudec, Louis Serrano, Patrick Gallinari
Abstract: Solving time-dependent parametric partial differential equations (PDEs) remains a fundamental challenge for neural solvers, particularly when generalizing across a wide range of physical parameters and dynamics. When data is uncertain or incomplete-as is often the case-a natural approach is to turn to generative models. We introduce ENMA, a generative neural operator designed to model spatio-temporal dynamics arising from physical phenomena. ENMA predicts future dynamics in a compressed latent space using a generative masked autoregressive transformer trained with flow matching loss, enabling tokenwise generation. Irregularly sampled spatial observations are encoded into uniform latent representations via attention mechanisms and further compressed through a spatio-temporal convolutional encoder. This allows ENMA to perform in-context learning at inference time by conditioning on either past states of the target trajectory or auxiliary context trajectories with similar dynamics. The result is a robust and adaptable framework that generalizes to new PDE regimes and supports one-shot surrogate modeling of time-dependent parametric PDEs.
Authors: Tianyi Alex Qiu, Zhonghao He, Tejasveer Chugh, Max Kleiman-Weiner
Abstract: The training and deployment of large language models (LLMs) create a feedback loop with human users: models learn human beliefs from data, reinforce these beliefs with generated content, reabsorb the reinforced beliefs, and feed them back to users again and again. This dynamic resembles an echo chamber. We hypothesize that this feedback loop entrenches the existing values and beliefs of users, leading to a loss of diversity and potentially the lock-in of false beliefs. We formalize this hypothesis and test it empirically with agent-based LLM simulations and real-world GPT usage data. Analysis reveals sudden but sustained drops in diversity after the release of new GPT iterations, consistent with the hypothesized human-AI feedback loop. Code and data available at https://thelockinhypothesis.com
Authors: Alessandro Montenegro, Federico Mansutti, Marco Mussi, Matteo Papini, Alberto Maria Metelli
Abstract: Policy gradient (PG) methods are a class of effective reinforcement learning algorithms, particularly when dealing with continuous control problems. These methods learn the parameters of parametric policies via stochastic gradient ascent, typically using on-policy trajectory data to estimate the policy gradient. However, such reliance on fresh data makes them sample-inefficient. Indeed, vanilla PG methods require $O(\epsilon^{-2})$ trajectories to reach an $\epsilon$-approximate stationary point. A common strategy to improve efficiency is to reuse off-policy information from past iterations, such as previous gradients or trajectories. While gradient reuse has received substantial theoretical attention, leading to improved rates of $O(\epsilon^{-3/2})$, the reuse of past trajectories remains largely unexplored from a theoretical perspective. In this work, we provide the first rigorous theoretical evidence that extensive reuse of past off-policy trajectories can significantly accelerate convergence in PG methods. We introduce a power mean correction to the multiple importance weighting estimator and propose RPG (Retrospective Policy Gradient), a PG algorithm that combines old and new trajectories for policy updates. Through a novel analysis, we show that, under established assumptions, RPG achieves a sample complexity of $\widetilde{O}(\epsilon^{-1})$, the best known rate in the literature. We further validate empirically our approach against PG methods with state-of-the-art rates.
Authors: Muhammed Ustaomeroglu, Guannan Qu
Abstract: Self-attention has emerged as a core component of modern neural architectures, yet its theoretical underpinnings remain elusive. In this paper, we study self-attention through the lens of interacting entities, ranging from agents in multi-agent reinforcement learning to alleles in genetic sequences, and show that a single layer linear self-attention can efficiently represent, learn, and generalize functions capturing pairwise interactions, including out-of-distribution scenarios. Our analysis reveals that self-attention acts as a mutual interaction learner under minimal assumptions on the diversity of interaction patterns observed during training, thereby encompassing a wide variety of real-world domains. In addition, we validate our theoretical insights through experiments demonstrating that self-attention learns interaction functions and generalizes across both population distributions and out-of-distribution scenarios. Building on our theories, we introduce HyperFeatureAttention, a novel neural network module designed to learn couplings of different feature-level interactions between entities. Furthermore, we propose HyperAttention, a new module that extends beyond pairwise interactions to capture multi-entity dependencies, such as three-way, four-way, or general n-way interactions.
Authors: Jing Jia, Sifan Liu, Bowen Song, Wei Yuan, Liyue Shen, Guanyang Wang
Abstract: We initiate a systematic study of antithetic initial noise in diffusion models. Across unconditional models trained on diverse datasets, text-conditioned latent-diffusion models, and diffusion-posterior samplers, we find that pairing each initial noise with its negation consistently yields strongly negatively correlated samples. To explain this phenomenon, we combine experiments and theoretical analysis, leading to a symmetry conjecture that the learned score function is approximately affine antisymmetric (odd symmetry up to a constant shift), and provide evidence supporting it. Leveraging this negative correlation, we enable two applications: (1) enhancing image diversity in models like Stable Diffusion without quality loss, and (2) sharpening uncertainty quantification (e.g., up to 90% narrower confidence intervals) when estimating downstream statistics. Building on these gains, we extend the two-point pairing to a randomized quasi-Monte Carlo estimator, which further improves estimation accuracy. Our framework is training-free, model-agnostic, and adds no runtime overhead.
Authors: Luis Kin Miyatake, Eduardo Camponogara, Eric Aislan Antonelo, Alexey Pavlov
Abstract: The modeling and control of single-phase flow systems governed by Partial Differential Equations (PDEs) present challenges, especially under transient conditions. In this work, we extend the Physics-Informed Neural Nets for Control (PINC) framework, originally proposed to modeling and control of Ordinary Differential Equations (ODE) without the need of any labeled data, to the PDE case, particularly to single-phase incompressible and compressible flows, integrating neural networks with physical conservation laws. The PINC model for PDEs is structured into two stages: a steady-state network, which learns equilibrium solutions for a wide range of control inputs, and a transient network, which captures dynamic responses under time-varying boundary conditions. We propose a simplifying assumption that reduces the dimensionality of the spatial coordinate regarding the initial condition, allowing the efficient training of the PINC network. This simplification enables the derivation of optimal control policies using Model Predictive Control (MPC). We validate our approach through numerical experiments, demonstrating that the PINC model, which is trained exclusively using physical laws, i.e., without labeled data, accurately represents flow dynamics and enables real-time control applications. The results highlight the PINC's capability to efficiently approximate PDE solutions without requiring iterative solvers, making it a promising alternative for fluid flow monitoring and optimization in engineering applications.
Authors: Dimitrios Proios, Alban Bornet, Anthony Yazdani, Jose F Rodrigues Jr, Douglas Teodoro
Abstract: Patient stratification identifying clinically meaningful subgroups is essential for advancing personalized medicine through improved diagnostics and treatment strategies. Electronic health records (EHRs), particularly those from intensive care units (ICUs), contain rich temporal clinical data that can be leveraged for this purpose. In this work, we introduce ICU-TSB (Temporal Stratification Benchmark), the first comprehensive benchmark for evaluating patient stratification based on temporal patient representation learning using three publicly available ICU EHR datasets. A key contribution of our benchmark is a novel hierarchical evaluation framework utilizing disease taxonomies to measure the alignment of discovered clusters with clinically validated disease groupings. In our experiments with ICU-TSB, we compared statistical methods and several recurrent neural networks, including LSTM and GRU, for their ability to generate effective patient representations for subsequent clustering of patient trajectories. Our results demonstrate that temporal representation learning can rediscover clinically meaningful patient cohorts; nevertheless, it remains a challenging task, with v-measuring varying from up to 0.46 at the top level of the taxonomy to up to 0.40 at the lowest level. To further enhance the practical utility of our findings, we also evaluate multiple strategies for assigning interpretable labels to the identified clusters. The experiments and benchmark are fully reproducible and available at https://github.com/ds4dh/CBMS2025stratification.
Authors: Sibylle Marcotte, R\'emi Gribonval, Gabriel Peyr\'e
Abstract: While conservation laws in gradient flow training dynamics are well understood for (mostly shallow) ReLU and linear networks, their study remains largely unexplored for more practical architectures. This paper bridges this gap by deriving and analyzing conservation laws for modern architectures, with a focus on convolutional ResNets and Transformer networks. For this, we first show that basic building blocks such as ReLU (or linear) shallow networks, with or without convolution, have easily expressed conservation laws, and no more than the known ones. In the case of a single attention layer, we also completely describe all conservation laws, and we show that residual blocks have the same conservation laws as the same block without a skip connection. We then introduce the notion of conservation laws that depend only on a subset of parameters (corresponding e.g. to a pair of consecutive layers, to a residual block, or to an attention layer). We demonstrate that the characterization of such laws can be reduced to the analysis of the corresponding building block in isolation. Finally, we examine how these newly discovered conservation principles, initially established in the continuous gradient flow regime, persist under discrete optimization dynamics, particularly in the context of Stochastic Gradient Descent (SGD).
Authors: Elie Kadoche, Pascal Bianchi, Florence Carton, Philippe Ciblat, Damien Ernst
Abstract: Within wind farms, wake effects between turbines can significantly reduce overall energy production. Wind farm flow control encompasses methods designed to mitigate these effects through coordinated turbine control. Wake steering, for example, consists in intentionally misaligning certain turbines with the wind to optimize airflow and increase power output. However, designing a robust wake steering controller remains challenging, and existing machine learning approaches are limited to quasi-static wind conditions or small wind farms. This work presents a new deep reinforcement learning methodology to develop a wake steering policy that overcomes these limitations. Our approach introduces a novel architecture that combines graph attention networks and multi-head self-attention blocks, alongside a novel reward function and training strategy. The resulting model computes the yaw angles of each turbine, optimizing energy production in time-varying wind conditions. An empirical study conducted on steady-state, low-fidelity simulation, shows that our model requires approximately 10 times fewer training steps than a fully connected neural network and achieves more robust performance compared to a strong optimization baseline, increasing energy production by up to 14 %. To the best of our knowledge, this is the first deep reinforcement learning-based wake steering controller to generalize effectively across any time-varying wind conditions in a low-fidelity, steady-state numerical simulation setting.
Authors: Ali Azizpour, Nicolas Zilberstein, Santiago Segarra
Abstract: We propose $\textbf{MGCL}$, a model-driven graph contrastive learning (GCL) framework that leverages graphons (probabilistic generative models for graphs) to guide contrastive learning by accounting for the data's underlying generative process. GCL has emerged as a powerful self-supervised framework for learning expressive node or graph representations without relying on annotated labels, which are often scarce in real-world data. By contrasting augmented views of graph data, GCL has demonstrated strong performance across various downstream tasks, such as node and graph classification. However, existing methods typically rely on manually designed or heuristic augmentation strategies that are not tailored to the underlying data distribution and operate at the individual graph level, ignoring similarities among graphs generated from the same model. Conversely, in our proposed approach, MGCL first estimates the graphon associated with the observed data and then defines a graphon-informed augmentation process, enabling data-adaptive and principled augmentations. Additionally, for graph-level tasks, MGCL clusters the dataset and estimates a graphon per group, enabling contrastive pairs to reflect shared semantics and structure. Extensive experiments on benchmark datasets demonstrate that MGCL achieves state-of-the-art performance, highlighting the advantages of incorporating generative models into GCL.
Authors: Itai Gat, Neta Shaul, Uriel Singer, Yaron Lipman
Abstract: Autoregressive language models accumulate errors due to their fixed, irrevocable left-to-right token generation. To address this, we propose a new sampling method called Resample-Previous-Tokens (RPT). RPT mitigates error accumulation by iteratively revisiting and potentially replacing tokens in a window of previously generated text. This method can be integrated into existing autoregressive models, preserving their next-token-prediction quality and speed. Fine-tuning a pretrained 8B parameter model with RPT for only 100B resulted in ~10% relative improvements on reasoning and coding benchmarks compared to the standard sampling.
Authors: Mohammad Jalali, Bahar Dibaei Nia, Farzan Farnia
Abstract: While several feature embedding models have been developed in the literature, comparisons of these embeddings have largely focused on their numerical performance in classification-related downstream applications. However, an interpretable comparison of different embeddings requires identifying and analyzing mismatches between sample groups clustered within the embedding spaces. In this work, we propose the \emph{Spectral Pairwise Embedding Comparison (SPEC)} framework to compare embeddings and identify their differences in clustering a reference dataset. Our approach examines the kernel matrices derived from two embeddings and leverages the eigendecomposition of the difference kernel matrix to detect sample clusters that are captured differently by the two embeddings. We present a scalable implementation of this kernel-based approach, with computational complexity that grows linearly with the sample size. Furthermore, we introduce an optimization problem using this framework to align two embeddings, ensuring that clusters identified in one embedding are also captured in the other model. We provide numerical results demonstrating the SPEC's application to compare and align embeddings on large-scale datasets such as ImageNet and MS-COCO. The code is available at [https://github.com/mjalali/embedding-comparison](github.com/mjalali/embedding-comparison).
URLs: https://github.com/mjalali/embedding-comparison](github.com/mjalali/embedding-comparison).
Authors: Aditya Kommineni, Woojae Jeong, Kleanthis Avramidis, Colin McDaniel, Myzelle Hughes, Thomas McGee, Elsi Kaiser, Kristina Lerman, Idan A. Blank, Dani Byrd, Assal Habibi, B. Rael Cahn, Sudarsana Kadiri, Takfarinas Medani, Richard M. Leahy, Shrikanth Narayanan
Abstract: Major Depressive Disorder (MDD) is a highly prevalent mental health condition, and a deeper understanding of its neurocognitive foundations is essential for identifying how core functions such as emotional and self-referential processing are affected. We investigate how depression alters the temporal dynamics of emotional processing by measuring neural responses to self-referential affective sentences using surface electroencephalography (EEG) in healthy and depressed individuals. Our results reveal significant group-level differences in neural activity during sentence viewing, suggesting disrupted integration of emotional and self-referential information in depression. Deep learning model trained on these responses achieves an area under the receiver operating curve (AUC) of 0.707 in distinguishing healthy from depressed participants, and 0.624 in differentiating depressed subgroups with and without suicidal ideation. Spatial ablations highlight anterior electrodes associated with semantic and affective processing as key contributors. These findings suggest stable, stimulus-driven neural signatures of depression that may inform future diagnostic tools.
Authors: Guillaume Pourcel, Debabrota Basu, Maxence Ernoult, Aditya Gilra
Abstract: Equilibrium Propagation (EP) is a learning algorithm for training Energy-based Models (EBMs) on static inputs which leverages the variational description of their fixed points. Extending EP to time-varying inputs is a challenging problem, as the variational description must apply to the entire system trajectory rather than just fixed points, and careful consideration of boundary conditions becomes essential. In this work, we present Generalized Lagrangian Equilibrium Propagation (GLEP), which extends the variational formulation of EP to time-varying inputs. We demonstrate that GLEP yields different learning algorithms depending on the boundary conditions of the system, many of which are impractical for implementation. We then show that Hamiltonian Echo Learning (HEL) -- which includes the recently proposed Recurrent HEL (RHEL) and the earlier known Hamiltonian Echo Backpropagation (HEB) algorithms -- can be derived as a special case of GLEP. Notably, HEL is the only instance of GLEP we found that inherits the properties that make EP a desirable alternative to backpropagation for hardware implementations: it operates in a "forward-only" manner (i.e. using the same system for both inference and learning), it scales efficiently (requiring only two or more passes through the system regardless of model size), and enables local learning.
Authors: Bruce W. Lee, Addie Foote, Alex Infanger, Leni Shor, Harish Kamath, Jacob Goldman-Wetzler, Bryce Woodworth, Alex Cloud, Alexander Matt Turner
Abstract: Current LLM unlearning methods are not robust: they can be reverted easily with a few steps of finetuning. This is true even for the idealized unlearning method of training to imitate an oracle model that was never exposed to unwanted information, suggesting that output-based finetuning is insufficient to achieve robust unlearning. In a similar vein, we find that training a randomly initialized student to imitate an unlearned model transfers desired behaviors while leaving undesired capabilities behind. In other words, distillation robustifies unlearning. Building on this insight, we propose Unlearn-Noise-Distill-on-Outputs (UNDO), a scalable method that distills an unlearned model into a partially noised copy of itself. UNDO introduces a tunable tradeoff between compute cost and robustness, establishing a new Pareto frontier on synthetic language and arithmetic tasks. At its strongest setting, UNDO matches the robustness of a model retrained from scratch with perfect data filtering while using only 60-80% of the compute and requiring only 0.01% of the pretraining data to be labeled. We also show that UNDO robustifies unlearning on the more realistic Weapons of Mass Destruction Proxy (WMDP) benchmark. Since distillation is widely used in practice, incorporating an unlearning step beforehand offers a convenient path to robust capability removal.
Authors: Yuanzhe Hu, Kinshuk Goel, Vlad Killiakov, Yaoqing Yang
Abstract: Diagnosing deep neural networks (DNNs) through the eigenspectrum of weight matrices has been an active area of research in recent years. At a high level, eigenspectrum analysis of DNNs involves measuring the heavytailness of the empirical spectral densities (ESD) of weight matrices. It provides insight into how well a model is trained and can guide decisions on assigning better layer-wise training hyperparameters. In this paper, we address a challenge associated with such eigenspectrum methods: the impact of the aspect ratio of weight matrices on estimated heavytailness metrics. We demonstrate that matrices of varying sizes (and aspect ratios) introduce a non-negligible bias in estimating heavytailness metrics, leading to inaccurate model diagnosis and layer-wise hyperparameter assignment. To overcome this challenge, we propose FARMS (Fixed-Aspect-Ratio Matrix Subsampling), a method that normalizes the weight matrices by subsampling submatrices with a fixed aspect ratio. Instead of measuring the heavytailness of the original ESD, we measure the average ESD of these subsampled submatrices. We show that measuring the heavytailness of these submatrices with the fixed aspect ratio can effectively mitigate the aspect ratio bias. We validate our approach across various optimization techniques and application domains that involve eigenspectrum analysis of weights, including image classification in computer vision (CV) models, scientific machine learning (SciML) model training, and large language model (LLM) pruning. Our results show that despite its simplicity, FARMS uniformly improves the accuracy of eigenspectrum analysis while enabling more effective layer-wise hyperparameter assignment in these application domains. In one of the LLM pruning experiments, FARMS reduces the perplexity of the LLaMA-7B model by 17.3% when compared with the state-of-the-art method.
Authors: Negin Golrezaei, Sourav Sahoo
Abstract: We study the bidding problem in repeated uniform price multi-unit auctions from the perspective of a single value-maximizing buyer who aims to maximize their cumulative value over $T$ rounds while adhering to return-on-investment (RoI) constraints in each round. Buyers adopt $m$-uniform bidding format, where they submit $m$ bid-quantity pairs $(b_i, q_i)$ to demand $q_i$ units at bid $b_i$. We introduce safe bidding strategies as those that satisfy RoI constraints in every auction, regardless of competing bids. We show that these strategies depend only on the valuation curve of the bidder, and the bidder can focus on a finite subset of this class without loss of generality. While the number of strategies in this subset is exponential in $m$, we develop a polynomial-time algorithm to learn the optimal safe strategy that achieves sublinear regret in the online setting, where regret is measured against a clairvoyant benchmark that knows the competing bids a priori and selects a fixed hindsight optimal safe strategy. We then evaluate the performance of safe strategies against a clairvoyant that selects the optimal strategy from a richer class of strategies in the online setting. In this scenario, we compute the richness ratio, $\alpha\in(0, 1]$ for the class of strategies chosen by the clairvoyant and show that our algorithm, designed to learn safe strategies, achieves $\alpha$-approximate sublinear regret against these stronger benchmarks. Experiments on semi-synthetic data from real-world auctions show that safe strategies substantially outperform the derived theoretical bounds, making them quite appealing in practice.
Authors: Rukmal Weerawarana, Maxwell Braun
Abstract: This work establishes a rigorous theoretical foundation for analyzing deep learning systems by leveraging Infinite Time Turing Machines (ITTMs), which extend classical computation into transfinite ordinal steps. Using ITTMs, we reinterpret modern architectures like Transformers, revealing fundamental limitations in scalability, efficiency, and interpretability. Building on these insights, we propose the Universal State Machine (USM), a novel computational paradigm designed from first principles. The USM employs a dynamic, queryable computation graph that evolves in real time, enabling modular, interpretable, and resource-efficient computation. This framework not only overcomes the inefficiencies and rigidity of current models but also lays the groundwork for scalable, generalizable artificial intelligence systems.
Authors: Jarek Duda
Abstract: Nonstationarity of real-life time series requires model adaptation. In classical approaches like ARMA-ARCH there is assumed some arbitrarily chosen dependence type. To avoid their bias, we will focus on novel more agnostic approach: moving estimator, which estimates parameters separately for every time $t$: optimizing $F_t=\sum_{\tau
Authors: Markelle Kelly, Mohammad Tahaei, Padhraic Smyth, Lauren Wilcox
Abstract: While gender bias in large language models (LLMs) has been extensively studied in many domains, uses of LLMs in e-commerce remain largely unexamined and may reveal novel forms of algorithmic bias and harm. Our work investigates this space, developing data-driven taxonomic categories of gender bias in the context of product description generation, which we situate with respect to existing general purpose harms taxonomies. We illustrate how AI-generated product descriptions can uniquely surface gender biases in ways that require specialized detection and mitigation approaches. Further, we quantitatively analyze issues corresponding to our taxonomic categories in two models used for this task -- GPT-3.5 and an e-commerce-specific LLM -- demonstrating that these forms of bias commonly occur in practice. Our results illuminate unique, under-explored dimensions of gender bias, such as assumptions about clothing size, stereotypical bias in which features of a product are advertised, and differences in the use of persuasive language. These insights contribute to our understanding of three types of AI harms identified by current frameworks: exclusionary norms, stereotyping, and performance disparities, particularly for the context of e-commerce.
Authors: Ambrose Emmett-Iwaniw, Nathan Kirk
Abstract: Autoregressive models are often employed to learn distributions of image data by decomposing the $D$-dimensional density function into a product of one-dimensional conditional distributions. Each conditional depends on preceding variables (pixels, in the case of image data), making the order in which variables are processed fundamental to the model performance. In this paper, we study the problem of observing a small subset of image pixels (referred to as a pixel patch) to predict the unobserved parts of the image. As our prediction mechanism, we propose a generalized and computationally efficient version of the convolutional neural autoregressive distribution estimator (ConvNADE) model adapted for real-valued and color images. Moreover, we investigate the quality of image reconstruction when observing both random pixel patches and low-discrepancy pixel patches inspired by quasi-Monte Carlo theory. Experiments on benchmark datasets demonstrate that choosing the pixels akin to a low-discrepancy sequence reduces test loss and produces more realistic reconstructed images.
Authors: Shenyang Huang, Ali Parviz, Emma Kondrup, Zachary Yang, Zifeng Ding, Michael Bronstein, Reihaneh Rabbany, Guillaume Rabusseau
Abstract: Large Language Models (LLMs) have recently driven significant advancements in Natural Language Processing and various other applications. While a broad range of literature has explored the graph-reasoning capabilities of LLMs, including their use of predictors on graphs, the application of LLMs to dynamic graphs -- real world evolving networks -- remains relatively unexplored. Recent work studies synthetic temporal graphs generated by random graph models, but applying LLMs to real-world temporal graphs remains an open question. To address this gap, we introduce Temporal Graph Talker (TGTalker), a novel temporal graph learning framework designed for LLMs. TGTalker utilizes the recency bias in temporal graphs to extract relevant structural information, converted to natural language for LLMs, while leveraging temporal neighbors as additional information for prediction. TGTalker demonstrates competitive link prediction capabilities compared to existing Temporal Graph Neural Network (TGNN) models. Across five real-world networks, TGTalker performs competitively with state-of-the-art temporal graph methods while consistently outperforming popular models such as TGN and HTGN. Furthermore, TGTalker generates textual explanations for each prediction, thus opening up exciting new directions in explainability and interpretability for temporal link prediction. The code is publicly available at https://github.com/shenyangHuang/TGTalker.
Authors: Hondamunige Prasanna Silva, Federico Becattini, Lorenzo Seidenari
Abstract: Foundation models represent the most prominent and recent paradigm shift in artificial intelligence.Foundation models are large models, trained on broad data that deliver high accuracy in many downstream tasks, often without fine-tuning. For this reason, models such as CLIP , DINO or Vision Transfomers (ViT), are becoming the bedrock of many industrial AI-powered applications. However, the reliance on pre-trained foundation models also introduces significant security concerns, as these models are vulnerable to adversarial attacks. Such attacks involve deliberately crafted inputs designed to deceive AI systems, jeopardizing their reliability.This paper studies the vulnerabilities of vision foundation models, focusing specifically on CLIP and ViTs, and explores the transferability of adversarial attacks to downstream tasks. We introduce a novel attack, targeting the structure of transformer-based architectures in a task-agnostic fashion.We demonstrate the effectiveness of our attack on several downstream tasks: classification, captioning, image/text retrieval, segmentation and depth estimation.
Authors: Tianyu Qi, Lei Xue, Yufeng Zhan, Xiaobo Ma
Abstract: The growing adoption of large pre-trained models in edge computing has made deploying model inference on mobile clients both practical and popular. These devices are inherently vulnerable to direct adversarial attacks, which pose a substantial threat to the robustness and security of deployed models. Federated adversarial training (FAT) has emerged as an effective solution to enhance model robustness while preserving client privacy. However, FAT frequently produces a generalized global model, which struggles to address the diverse and heterogeneous data distributions across clients, resulting in insufficiently personalized performance, while also encountering substantial communication challenges during the training process. In this paper, we propose \textit{Sylva}, a personalized collaborative adversarial training framework designed to deliver customized defense models for each client through a two-phase process. In Phase 1, \textit{Sylva} employs LoRA for local adversarial fine-tuning, enabling clients to personalize model robustness while drastically reducing communication costs by uploading only LoRA parameters during federated aggregation. In Phase 2, a game-based layer selection strategy is introduced to enhance accuracy on benign data, further refining the personalized model. This approach ensures that each client receives a tailored defense model that balances robustness and accuracy effectively. Extensive experiments on benchmark datasets demonstrate that \textit{Sylva} can achieve up to 50$\times$ improvements in communication efficiency compared to state-of-the-art algorithms, while achieving up to 29.5\% and 50.4\% enhancements in adversarial robustness and benign accuracy, respectively.
Authors: Jonathan Scott, Christoph H. Lampert, David Saulpic
Abstract: Clustering is a cornerstone of data analysis that is particularly suited to identifying coherent subgroups or substructures in unlabeled data, as are generated continuously in large amounts these days. However, in many cases traditional clustering methods are not applicable, because data are increasingly being produced and stored in a distributed way, e.g. on edge devices, and privacy concerns prevent it from being transferred to a central server. To address this challenge, we present \acronym, a new algorithm for $k$-means clustering that is fully-federated as well as differentially private. Our approach leverages (potentially small and out-of-distribution) server-side data to overcome the primary challenge of differentially private clustering methods: the need for a good initialization. Combining our initialization with a simple federated DP-Lloyds algorithm we obtain an algorithm that achieves excellent results on synthetic and real-world benchmark tasks. We also provide a theoretical analysis of our method that provides bounds on the convergence speed and cluster identification success.
Authors: \c{C}a\u{g}lar H{\i}zl{\i}, \c{C}a\u{g}atay Y{\i}ld{\i}z, Pekka Marttinen
Abstract: State-of-the-art vision pretraining methods rely on image-level self-distillation from object-centric datasets such as ImageNet, implicitly assuming each image contains a single object. This assumption does not always hold: many ImageNet images already contain multiple objects. Further, it limits scalability to scene-centric datasets that better mirror real-world complexity. We address these challenges by introducing Object-level Self-DIStillation (ODIS), a pretraining approach that shifts the self-distillation granularity from whole images to individual objects. Using object-aware cropping and masked attention, ODIS isolates object-specific regions, guiding the transformer toward semantically meaningful content and transforming a noisy, scene-level task into simpler object-level sub-tasks. We show that this approach improves visual representations both at the image and patch levels. Using masks at inference time, our method achieves an impressive $82.6\%$ $k$-NN accuracy on ImageNet1k with ViT-Large.
Authors: Patrik Czak\'o, G\'abor Kert\'esz, S\'andor Sz\'en\'asi
Abstract: We present SmoothRot, a novel post-training quantization technique to enhance the efficiency of 4-bit quantization in Large Language Models (LLMs). SmoothRot addresses the critical challenge of massive activation outliers, by integrating channel-wise scaling with Hadamard transformations. Our technique effectively transforms extreme outliers into quantization-friendly activations, significantly improving quantization accuracy. Experiments conducted on popular LLMs (LLaMA2 7B, LLaMA3.1 8B, and Mistral 7B) demonstrate that SmoothRot consistently reduces the performance gap between quantized and FP16 models by approximately 10-30\% across language generation and zero-shot reasoning tasks, without introducing additional inference latency. Code is available at https://github.com/czakop/smoothrot.
Authors: Mingfei Chen, Zijun Cui, Xiulong Liu, Jinlin Xiang, Caleb Zheng, Jingyuan Li, Eli Shlizerman
Abstract: 3D spatial reasoning in dynamic, audio-visual environments is a cornerstone of human cognition yet remains largely unexplored by existing Audio-Visual Large Language Models (AV-LLMs) and benchmarks, which predominantly focus on static or 2D scenes. We introduce SAVVY-Bench, the first benchmark for 3D spatial reasoning in dynamic scenes with synchronized spatial audio. SAVVY-Bench is comprised of thousands of relationships involving static and moving objects, and requires fine-grained temporal grounding, consistent 3D localization, and multi-modal annotation. To tackle this challenge, we propose SAVVY, a novel training-free reasoning pipeline that consists of two stages: (i) Egocentric Spatial Tracks Estimation, which leverages AV-LLMs as well as other audio-visual methods to track the trajectories of key objects related to the query using both visual and spatial audio cues, and (ii) Dynamic Global Map Construction, which aggregates multi-modal queried object trajectories and converts them into a unified global dynamic map. Using the constructed map, a final QA answer is obtained through a coordinate transformation that aligns the global map with the queried viewpoint. Empirical evaluation demonstrates that SAVVY substantially enhances performance of state-of-the-art AV-LLMs, setting a new standard and stage for approaching dynamic 3D spatial reasoning in AV-LLMs.
Authors: David Zagardo
Abstract: We revisit 1-bit gradient compression through the lens of mutual-information differential privacy (MI-DP). Building on signSGD, we propose FERRET--Fast and Effective Restricted Release for Ethical Training--which transmits at most one sign bit per parameter group with Bernoulli masking. Theory: We prove each fired group leaks at most ln 2 nats; after subsampling with rate s, the total privacy loss of G groups trained for T steps with firing probability p is epsilon = G * T * s * p * ln 2. Thus FERRET achieves MI-DP for epsilon in [0.1, 2] without additive noise. Practice: We evaluate three granularities--FERRET-MAX (finest), FERRET-EIGHTH (medium), and FERRET-2 (coarsest)--on five LLMs (137M-1.8B parameters) against DPSGD and Non-DP baselines. All methods trained for 1, 3, and 5 epochs. Utility: Across all settings, FERRET-MAX/EIGHTH beat DPSGD's perplexity. At epsilon=0.5, 5 epochs: FERRET-EIGHTH achieves 3.98 perplexity vs DPSGD's 11.61 (2.9x better), within 23% of Non-DP (3.25). Privacy: MI-AUC stays at chance for FERRET-MAX/EIGHTH (~0.51), matching DPSGD vs Non-DP's 0.76-0.99. FERRET-2 shows higher leakage (~0.55) due to lower headroom. Efficiency: Stricter budgets fire fewer signs, so FERRET uses 19-33% of DPSGD's training time and only 34-36% of Non-DP training time. Take-away: Sign-based MI-DP gets closer to achieving all three qualities of the privacy, utility, performance trilemma: FERRET trains up to 5x faster, achieves 3x lower perplexity compared to DPSGD and 1.2x greater than Non-DP, all while providing formal, mathematically provable privacy guarantees using zero additive noise. The results also show that, in certain instances, masked 1-bit updates can match non-private training utility while safeguarding data.
Authors: Kyungsoo Kim, Jeongsoo Ha, Yusung Kim
Abstract: Vision-based reinforcement learning requires efficient and robust representations of image-based observations, especially when the images contain distracting (task-irrelevant) elements such as shadows, clouds, and light. It becomes more important if those distractions are not exposed during training. We design a Self-Predictive Dynamics (SPD) method to extract task-relevant features efficiently, even in unseen observations after training. SPD uses weak and strong augmentations in parallel, and learns representations by predicting inverse and forward transitions across the two-way augmented versions. In a set of MuJoCo visual control tasks and an autonomous driving task (CARLA), SPD outperforms previous studies in complex observations, and significantly improves the generalization performance for unseen observations. Our code is available at https://github.com/unigary/SPD.
Authors: Andrei T. Patrascu
Abstract: We introduce a novel learning and planning framework that replaces traditional reward-based optimisation with constructive logical inference. In our model, actions, transitions, and goals are represented as logical propositions, and decision-making proceeds by building constructive proofs under intuitionistic logic. This method ensures that state transitions and policies are accepted only when supported by verifiable preconditions -- eschewing probabilistic trial-and-error in favour of guaranteed logical validity. We implement a symbolic agent operating in a structured gridworld, where reaching a goal requires satisfying a chain of intermediate subgoals (e.g., collecting keys to open doors), each governed by logical constraints. Unlike conventional reinforcement learning agents, which require extensive exploration and suffer from unsafe or invalid transitions, our constructive agent builds a provably correct plan through goal chaining, condition tracking, and knowledge accumulation. Empirical comparison with Q-learning demonstrates that our method achieves perfect safety, interpretable behaviour, and efficient convergence with no invalid actions, highlighting its potential for safe planning, symbolic cognition, and trustworthy AI. This work presents a new direction for reinforcement learning grounded not in numeric optimisation, but in constructive logic and proof theory.
Authors: Ashwin Ramesh Babu, Sajad Mousavi, Vineet Gundecha, Sahand Ghorbanpour, Avisek Naug, Antonio Guillen, Ricardo Luna Gutierrez, Soumyendu Sarkar
Abstract: Vision-language models, which integrate computer vision and natural language processing capabilities, have demonstrated significant advancements in tasks such as image captioning and visual question and answering. However, similar to traditional models, they are susceptible to small perturbations, posing a challenge to their robustness, particularly in deployment scenarios. Evaluating the robustness of these models requires perturbations in both the vision and language modalities to learn their inter-modal dependencies. In this work, we train a generic surrogate model that can take both image and text as input and generate joint representation which is further used to generate adversarial perturbations for both the text and image modalities. This coordinated attack strategy is evaluated on the visual question and answering and visual reasoning datasets using various state-of-the-art vision-language models. Our results indicate that the proposed strategy outperforms other multi-modal attacks and single-modality attacks from the recent literature. Our results demonstrate their effectiveness in compromising the robustness of several state-of-the-art pre-trained multi-modal models such as instruct-BLIP, ViLT and others.
Authors: Ashwin Ramesh Babu, Sajad Mousavi, Vineet Gundecha, Sahand Ghorbanpour, Avisek Naug, Antonio Guillen, Ricardo Luna Gutierrez, Soumyendu Sarkar
Abstract: Evaluating the robustness of Video classification models is very challenging, specifically when compared to image-based models. With their increased temporal dimension, there is a significant increase in complexity and computational cost. One of the key challenges is to keep the perturbations to a minimum to induce misclassification. In this work, we propose a multi-agent reinforcement learning approach (spatial and temporal) that cooperatively learns to identify the given video's sensitive spatial and temporal regions. The agents consider temporal coherence in generating fine perturbations, leading to a more effective and visually imperceptible attack. Our method outperforms the state-of-the-art solutions on the Lp metric and the average queries. Our method enables custom distortion types, making the robustness evaluation more relevant to the use case. We extensively evaluate 4 popular models for video action recognition on two popular datasets, HMDB-51 and UCF-101.
Authors: Kimberley M. Bird, Xujiong Ye, Alan M. Race, James M. Brown
Abstract: Registration of histological and mass spectrometry imaging (MSI) allows for more precise identification of structural changes and chemical interactions in tissue. With histology and MSI having entirely different image formation processes and dimensionalities, registration of the two modalities remains an ongoing challenge. This work proposes a solution that synthesises histological images from MSI, using a pix2pix model, to effectively enable unimodal registration. Preliminary results show promising synthetic histology images with limited artifacts, achieving increases in mutual information (MI) and structural similarity index measures (SSIM) of +0.924 and +0.419, respectively, compared to a baseline U-Net model. Our source code is available on GitHub: https://github.com/kimberley/MIUA2025.
Authors: Marwane Kzadri, Franco Alberto Cardillo, Nan\'ee Chahinian, Carole Delenne, Renaud Hostache, Jamal Riffi
Abstract: Segmenting Synthetic Aperture Radar (SAR) images is crucial for many remote sensing applications, particularly water body detection. However, deep learning-based segmentation models often face challenges related to convergence speed and stability, mainly due to the complex statistical distribution of this type of data. In this study, we evaluate the impact of mode normalization on two widely used semantic segmentation models, U-Net and SegNet. Specifically, we integrate mode normalization, to reduce convergence time while maintaining the performance of the baseline models. Experimental results demonstrate that mode normalization significantly accelerates convergence. Furthermore, cross-validation results indicate that normalized models exhibit increased stability in different zones. These findings highlight the effectiveness of normalization in improving computational efficiency and generalization in SAR image segmentation.
Authors: Miguel Silva, Alexandre Valle de Carvalho
Abstract: The generation of high-quality 3D environments is crucial for industries such as gaming, virtual reality, and cinema, yet remains resource-intensive due to the reliance on manual processes. This study performs a systematic review of existing generative AI techniques for 3D scene generation, analyzing their characteristics, strengths, limitations, and potential for improvement. By examining state-of-the-art approaches, it presents key challenges such as scene authenticity and the influence of textual inputs. Special attention is given to how AI can blend different stylistic domains while maintaining coherence, the impact of training data on output quality, and the limitations of current models. In addition, this review surveys existing evaluation metrics for assessing realism and explores how industry professionals incorporate AI into their workflows. The findings of this study aim to provide a comprehensive understanding of the current landscape and serve as a foundation for future research on AI-driven 3D content generation. Key findings include that advanced generative architectures enable high-quality 3D content creation at a high computational cost, effective multi-modal integration techniques like cross-attention and latent space alignment facilitate text-to-3D tasks, and the quality and diversity of training data combined with comprehensive evaluation metrics are critical to achieving scalable, robust 3D scene generation.
Authors: Daniel Wang, Patrick Rim, Tian Tian, Alex Wong, Ganesh Sundaramoorthi
Abstract: We present ODE-GS, a novel method that unifies 3D Gaussian Splatting with latent neural ordinary differential equations (ODEs) to forecast dynamic 3D scenes far beyond the time span seen during training. Existing neural rendering systems - whether NeRF- or 3DGS-based - embed time directly in a deformation network and therefore excel at interpolation but collapse when asked to predict the future, where timestamps are strictly out-of-distribution. ODE-GS eliminates this dependency: after learning a high-fidelity, time-conditioned deformation model for the training window, we freeze it and train a Transformer encoder that summarizes past Gaussian trajectories into a latent state whose continuous evolution is governed by a neural ODE. Numerical integration of this latent flow yields smooth, physically plausible Gaussian trajectories that can be queried at any future instant and rendered in real time. Coupled with a variational objective and a lightweight second-derivative regularizer, ODE-GS attains state-of-the-art extrapolation on D-NeRF and NVFI benchmarks, improving PSNR by up to 10 dB and halving perceptual error (LPIPS) relative to the strongest baselines. Our results demonstrate that continuous-time latent dynamics are a powerful, practical route to photorealistic prediction of complex 3D scenes.
Authors: Mohammed Almutairi
Abstract: During the wake of the Covid-19 pandemic, the educational paradigm has experienced a major change from in person learning traditional to online platforms. The change of learning convention has impacted the teacher-student especially in non-verbal communication. The absent of non-verbal communication has led to a reliance on verbal feedback which diminished the efficacy of the educational experience. This paper explores the integration of sentiment analysis into learning management systems (LMS) to bridge the student-teacher's gap by offering an alternative approach to interpreting student feedback beyond its verbal context. The research involves data preparation, feature selection, and the development of a deep neural network model encompassing word embedding, LSTM, and attention mechanisms. This model is compared against a logistic regression baseline to evaluate its efficacy in understanding student feedback. The study aims to bridge the communication gap between instructors and students in online learning environments, offering insights into the emotional context of student feedback and ultimately improving the quality of online education.
Authors: Vladimir Braverman, Jon C. Ergun, Chen Wang, Samson Zhou
Abstract: Hierarchical clustering (HC) is an important data analysis technique in which the goal is to recursively partition a dataset into a tree-like structure while grouping together similar data points at each level of granularity. Unfortunately, for many of the proposed HC objectives, there exist strong barriers to approximation algorithms with the hardness of approximation. Thus, we consider the problem of hierarchical clustering given auxiliary information from natural oracles. Specifically, we focus on a *splitting oracle* which, when provided with a triplet of vertices $(u,v,w)$, answers (possibly erroneously) the pairs of vertices whose lowest common ancestor includes all three vertices in an optimal tree, i.e., identifying which vertex ``splits away'' from the others. Using such an oracle, we obtain the following results: - A polynomial-time algorithm that outputs a hierarchical clustering tree with $O(1)$-approximation to the Dasgupta objective (Dasgupta [STOC'16]). - A near-linear time algorithm that outputs a hierarchical clustering tree with $(1-o(1))$-approximation to the Moseley-Wang objective (Moseley and Wang [NeurIPS'17]). Under the plausible Small Set Expansion Hypothesis, no polynomial-time algorithm can achieve any constant approximation for Dasgupta's objective or $(1-C)$-approximation for the Moseley-Wang objective for some constant $C>0$. As such, our results demonstrate that the splitting oracle enables algorithms to outperform standard HC approaches and overcome hardness constraints. Furthermore, our approaches extend to sublinear settings, in which we show new streaming and PRAM algorithms for HC with improved guarantees.
Authors: Niruthiha Selvanayagam
Abstract: Specific Language Impairment (SLI) affects approximately 7 percent of children, presenting as isolated language deficits despite normal cognitive abilities, sensory systems, and supportive environments. Traditional diagnostic approaches often rely on standardized assessments, which may overlook subtle developmental patterns. This study aims to identify natural language development trajectories in children with and without SLI using unsupervised machine learning techniques, providing insights for early identification and targeted interventions. Narrative samples from 1,163 children aged 4-16 years across three corpora (Conti-Ramsden 4, ENNI, and Gillam) were analyzed using Principal Component Analysis (PCA) and clustering. A total of 64 linguistic features were evaluated to uncover developmental trajectories and distinguish linguistic profiles. Two primary clusters emerged: (1) high language production with low SLI prevalence, and (2) limited production but higher syntactic complexity with higher SLI prevalence. Additionally, boundary cases exhibited intermediate traits, supporting a continuum model of language abilities. Findings suggest SLI manifests primarily through reduced production capacity rather than syntactic complexity deficits. The results challenge categorical diagnostic frameworks and highlight the potential of unsupervised learning techniques for refining diagnostic criteria and intervention strategies.
Authors: Boyuan Deng, Luca Rossini, Jin Wang, Weijie Wang, Nikolaos Tsagarakis
Abstract: Adaptive recovery from fall incidents are essential skills for the practical deployment of wheeled-legged robots, which uniquely combine the agility of legs with the speed of wheels for rapid recovery. However, traditional methods relying on preplanned recovery motions, simplified dynamics or sparse rewards often fail to produce robust recovery policies. This paper presents a learning-based framework integrating Episode-based Dynamic Reward Shaping and curriculum learning, which dynamically balances exploration of diverse recovery maneuvers with precise posture refinement. An asymmetric actor-critic architecture accelerates training by leveraging privileged information in simulation, while noise-injected observations enhance robustness against uncertainties. We further demonstrate that synergistic wheel-leg coordination reduces joint torque consumption by 15.8% and 26.2% and improves stabilization through energy transfer mechanisms. Extensive evaluations on two distinct quadruped platforms achieve recovery success rates up to 99.1% and 97.8% without platform-specific tuning. The supplementary material is available at https://boyuandeng.github.io/L2R-WheelLegCoordination/
URLs: https://boyuandeng.github.io/L2R-WheelLegCoordination/
Authors: Zikui Cai, Andrew Wang, Anirudh Satheesh, Ankit Nakhawa, Hyunwoo Jae, Keenan Powell, Minghui Liu, Neel Jay, Sungbin Oh, Xiyao Wang, Yongyuan Liang, Tom Goldstein, Furong Huang
Abstract: Despite rapid advances in vision-language models (VLMs), current benchmarks for multimodal reasoning fall short in three key dimensions. First, they overwhelmingly rely on static images, failing to capture the temporal complexity of real-world environments. Second, they narrowly focus on mathematical problem-solving, neglecting the broader spectrum of reasoning skills -- including abstract, physical, planning, spatial, and temporal capabilities -- required for robust multimodal intelligence. Third, many benchmarks quickly saturate, offering limited headroom for diagnosing failure modes or measuring continued progress. We introduce MORSE-500 (Multimodal Reasoning Stress-test Environment), a video benchmark composed of 500 fully scripted clips with embedded questions spanning six complementary reasoning categories. Each instance is programmatically generated using deterministic Python scripts (via Manim, Matplotlib, MoviePy), generative video models, and curated real footage. This script-driven design allows fine-grained control over visual complexity, distractor density, and temporal dynamics -- enabling difficulty to be scaled systematically as models improve. Unlike static benchmarks that become obsolete once saturated, MORSE-500 is built to evolve: its controllable generation pipeline supports the creation of arbitrarily challenging new instances, making it ideally suited for stress-testing next-generation models. Initial experiments with state-of-the-art systems -- including various Gemini 2.5 Pro and OpenAI o3 which represent the strongest available at the time, alongside strong open-source models -- reveal substantial performance gaps across all categories, with particularly large deficits in abstract and planning tasks. We release the full dataset, generation scripts, and evaluation harness to support transparent, reproducible, and forward-looking multimodal reasoning research.
Authors: Rodney Sanchez, Ferat Sahin, Alexander Ororbia, Jamison Heard
Abstract: Biological and psychological concepts have inspired reinforcement learning algorithms to create new complex behaviors that expand agents' capacity. These behaviors can be seen in the rise of techniques like goal decomposition, curriculum, and intrinsic rewards, which have paved the way for these complex behaviors. One limitation in evaluating these methods is the requirement for engineered extrinsic for realistic environments. A central challenge in engineering the necessary reward function(s) comes from these environments containing states that carry high negative rewards, but provide no feedback to the agent. Death is one such stimuli that fails to provide direct feedback to the agent. In this work, we introduce an intrinsic reward function inspired by early amygdala development and produce this intrinsic reward through a novel memory-augmented neural network (MANN) architecture. We show how this intrinsic motivation serves to deter exploration of terminal states and results in avoidance behavior similar to fear conditioning observed in animals. Furthermore, we demonstrate how modifying a threshold where the fear response is active produces a range of behaviors that are described under the paradigm of general anxiety disorders (GADs). We demonstrate this behavior in the Miniworld Sidewalk environment, which provides a partially observable Markov decision process (POMDP) and a sparse reward with a non-descriptive terminal condition, i.e., death. In effect, this study results in a biologically-inspired neural architecture and framework for fear conditioning paradigms; we empirically demonstrate avoidance behavior in a constructed agent that is able to solve environments with non-descriptive terminal conditions.
Authors: Shibo Li, Yao Zheng
Abstract: This paper introduces the MPS (Model Prediction Set), a novel framework for online model selection for nonstationary time series. Classical model selection methods, such as information criteria and cross-validation, rely heavily on the stationarity assumption and often fail in dynamic environments which undergo gradual or abrupt changes over time. Yet real-world data are rarely stationary, and model selection under nonstationarity remains a largely open problem. To tackle this challenge, we combine conformal inference with model confidence sets to develop a procedure that adaptively selects models best suited to the evolving dynamics at any given time. Concretely, the MPS updates in real time a confidence set of candidate models that covers the best model for the next time period with a specified long-run probability, while adapting to nonstationarity of unknown forms. Through simulations and real-world data analysis, we demonstrate that MPS reliably and efficiently identifies optimal models under nonstationarity, an essential capability lacking in offline methods. Moreover, MPS frequently produces high-quality sets with small cardinality, whose evolution offers deeper insights into changing dynamics. As a generic framework, MPS accommodates any data-generating process, data structure, model class, training method, and evaluation metric, making it broadly applicable across diverse problem settings.
Authors: Stefano Fiscale (UNESCO Chair "Environment, Resources and Sustainable Development", Department of Science and Technology, Parthenope University of Naples, Italy, Department of Science and Technology, Parthenope University of Naples, Centro Direzionale di Napoli, Naples, I-80143, Italy, INAF, Osservatorio Astronomico di Capodimonte, Salita Moiariello, 16, Naples, I-80131, Italy), Laura Inno (Department of Science and Technology, Parthenope University of Naples, Centro Direzionale di Napoli, Naples, I-80143, Italy, INAF, Osservatorio Astronomico di Capodimonte, Salita Moiariello, 16, Naples, I-80131, Italy), Alessandra Rotundi (UNESCO Chair "Environment, Resources and Sustainable Development", Department of Science and Technology, Parthenope University of Naples, Italy, Department of Science and Technology, Parthenope University of Naples, Centro Direzionale di Napoli, Naples, I-80143, Italy), Angelo Ciaramella (Department of Science and Technology, Parthenope University of Naples, Centro Direzionale di Napoli, Naples, I-80143, Italy), Alessio Ferone (Department of Science and Technology, Parthenope University of Naples, Centro Direzionale di Napoli, Naples, I-80143, Italy), Christian Magliano (INAF, Osservatorio Astronomico di Capodimonte, Salita Moiariello, 16, Naples, I-80131, Italy, Department of Physics "Ettore Pancini", University of Naples Federico II, Naples, Italy), Luca Cacciapuoti (European Southern Observatory, Karl-Schwarzschild-Strasse 2 D-85748 Garching bei Munchen, Germany), Veselin Kostov (NASA Goddard Space Flight Center, 8800 Greenbelt Road, Greenbelt, MD 20771, USA, Citizen Scientist, Planet Patrol Collaboration, Greenbelt, MD, 20771, USA), Elisa Quintana (NASA Goddard Space Flight Center, 8800 Greenbelt Road, Greenbelt, MD 20771, USA), Giovanni Covone (INAF, Osservatorio Astronomico di Capodimonte, Salita Moiariello, 16, Naples, I-80131, Italy, Department of Physics "Ettore Pancini", University of Naples Federico II, Naples, Italy, INFN section of Naples, Via Cinthia 6, 80126, Napoli, Italy), Maria Teresa Muscari Tomajoli (UNESCO Chair "Environment, Resources and Sustainable Development", Department of Science and Technology, Parthenope University of Naples, Italy, Department of Science and Technology, Parthenope University of Naples, Centro Direzionale di Napoli, Naples, I-80143, Italy), Vito Saggese (Department of Physics "Ettore Pancini", University of Naples Federico II, Naples, Italy), Luca Tonietti (UNESCO Chair "Environment, Resources and Sustainable Development", Department of Science and Technology, Parthenope University of Naples, Italy, Department of Science and Technology, Parthenope University of Naples, Centro Direzionale di Napoli, Naples, I-80143, Italy, INAF, Osservatorio Astronomico di Capodimonte, Salita Moiariello, 16, Naples, I-80131, Italy, Department of Biology, Federico II University of Naples, Naples, Italy), Antonio Vanzanella (National centre for Nuclear Research, Pasteura 7, 02-093, Warsaw, Poland), Vincenzo Della Corte (INAF, Osservatorio Astronomico di Capodimonte, Salita Moiariello, 16, Naples, I-80131, Italy)
Abstract: In the identification of new planetary candidates in transit surveys, the employment of Deep Learning models proved to be essential to efficiently analyse a continuously growing volume of photometric observations. To further improve the robustness of these models, it is necessary to exploit the complementarity of data collected from different transit surveys such as NASA's Kepler, Transiting Exoplanet Survey Satellite (TESS), and, in the near future, the ESA PLAnetary Transits and Oscillation of stars (PLATO) mission. In this work, we present a Deep Learning model, named DART-Vetter, able to distinguish planetary candidates (PC) from false positives signals (NPC) detected by any potential transiting survey. DART-Vetter is a Convolutional Neural Network that processes only the light curves folded on the period of the relative signal, featuring a simpler and more compact architecture with respect to other triaging and/or vetting models available in the literature. We trained and tested DART-Vetter on several dataset of publicly available and homogeneously labelled TESS and Kepler light curves in order to prove the effectiveness of our model. Despite its simplicity, DART-Vetter achieves highly competitive triaging performance, with a recall rate of 91% on an ensemble of TESS and Kepler data, when compared to Exominer and Astronet-Triage. Its compact, open source and easy to replicate architecture makes DART-Vetter a particularly useful tool for automatizing triaging procedures or assisting human vetters, showing a discrete generalization on TCEs with Multiple Event Statistic (MES) > 20 and orbital period < 50 days.
Authors: Feliks Ba\'nka, Jaros{\l}aw A. Chudziak
Abstract: Accurate option pricing is essential for effective trading and risk management in financial markets, yet it remains challenging due to market volatility and the limitations of traditional models like Black-Scholes. In this paper, we investigate the application of the Informer neural network for option pricing, leveraging its ability to capture long-term dependencies and dynamically adjust to market fluctuations. This research contributes to the field of financial forecasting by introducing Informer's efficient architecture to enhance prediction accuracy and provide a more adaptable and resilient framework compared to existing methods. Our results demonstrate that Informer outperforms traditional approaches in option pricing, advancing the capabilities of data-driven financial forecasting in this domain.
Authors: Fuat Can Beylunioglu, Mehrdad Pirnia, P. Robert Duimering
Abstract: Neural Networks (NN) with ReLU activation functions are used to model multiparametric quadratic optimization problems (mp-QP) in diverse engineering applications. Researchers have suggested leveraging the piecewise affine property of deep NN models to solve mp-QP with linear constraints, which also exhibit piecewise affine behaviour. However, traditional deep NN applications to mp-QP fall short of providing optimal and feasible predictions, even when trained on large datasets. This study proposes a partially-supervised NN (PSNN) architecture that directly represents the mathematical structure of the global solution function. In contrast to generic NN training approaches, the proposed PSNN method derives a large proportion of model weights directly from the mathematical properties of the optimization problem, producing more accurate solutions despite significantly smaller training data sets. Many energy management problems are formulated as QP, so we apply the proposed approach to energy systems (specifically DC optimal power flow) to demonstrate proof of concept. Model performance in terms of solution accuracy and speed of predictions was compared against a commercial solver and a generic Deep NN model based on classical training. Results show KKT sufficient conditions for PSNN consistently outperform generic NN architectures with classical training using far less data, including when tested on extreme, out-of-training distribution test data. Given its speed advantages over traditional solvers, the PSNN model can quickly produce optimal and feasible solutions within a second for millions of input parameters sampled from a distribution of stochastic demands and renewable generator dispatches, which can be used for simulations and long term planning.
Authors: Junjie Xing, Yeye He, Mengyu Zhou, Haoyu Dong, Shi Han, Lingjiao Chen, Dongmei Zhang, Surajit Chaudhuri, H. V. Jagadish
Abstract: Tables and table-based use cases play a crucial role in many important real-world applications, such as spreadsheets, databases, and computational notebooks, which traditionally require expert-level users like data engineers, data analysts, and database administrators to operate. Although LLMs have shown remarkable progress in working with tables (e.g., in spreadsheet and database copilot scenarios), comprehensive benchmarking of such capabilities remains limited. In contrast to an extensive and growing list of NLP benchmarks, evaluations of table-related tasks are scarce, and narrowly focus on tasks like NL-to-SQL and Table-QA, overlooking the broader spectrum of real-world tasks that professional users face. This gap limits our understanding and model progress in this important area. In this work, we introduce MMTU, a large-scale benchmark with over 30K questions across 25 real-world table tasks, designed to comprehensively evaluate models ability to understand, reason, and manipulate real tables at the expert-level. These tasks are drawn from decades' worth of computer science research on tabular data, with a focus on complex table tasks faced by professional users. We show that MMTU require a combination of skills -- including table understanding, reasoning, and coding -- that remain challenging for today's frontier models, where even frontier reasoning models like OpenAI o4-mini and DeepSeek R1 score only around 60%, suggesting significant room for improvement. We highlight key findings in our evaluation using MMTU and hope that this benchmark drives further advances in understanding and developing foundation models for structured data processing and analysis. Our code and data are available at https://github.com/MMTU-Benchmark/MMTU and https://huggingface.co/datasets/MMTU-benchmark/MMTU.
URLs: https://github.com/MMTU-Benchmark/MMTU, https://huggingface.co/datasets/MMTU-benchmark/MMTU.
Authors: Stella Huang, Qing Zhou
Abstract: Recent advances have established the identifiability of a directed acyclic graph (DAG) under additive noise models (ANMs), spurring the development of various causal discovery methods. However, most existing methods make restrictive model assumptions, rely heavily on general independence tests, or require substantial computational time. To address these limitations, we propose a sequential procedure to orient undirected edges in a completed partial DAG (CPDAG), representing an equivalence class of DAGs, by leveraging the pairwise additive noise model (PANM) to identify their causal directions. We prove that this procedure can recover the true causal DAG assuming a restricted ANM. Building on this result, we develop a novel constraint-based algorithm for learning causal DAGs under nonlinear ANMs. Given an estimated CPDAG, we develop a ranking procedure that sorts undirected edges by their adherence to the PANM, which defines an evaluation order of the edges. To determine the edge direction, we devise a statistical test that compares the log-likelihood values, evaluated with respect to the competing directions, of a sub-graph comprising just the candidate nodes and their identified parents in the partial DAG. We further establish the structural learning consistency of our algorithm in the large-sample limit. Extensive experiments on synthetic and real-world datasets demonstrate that our method is computationally efficient, robust to model misspecification, and consistently outperforms many existing nonlinear DAG learning methods.
Authors: Kihyun Kim, Jiawei Zhang, Asuman Ozdaglar, Pablo A. Parrilo
Abstract: Conventional preference learning methods often prioritize opinions held more widely when aggregating preferences from multiple evaluators. This may result in policies that are biased in favor of some types of opinions or groups. The objective of this paper is to develop a novel preference learning framework capable of aligning aggregate opinions and policies proportionally with the true population distribution of evaluator preferences. Our approach infers the feasible set of evaluator population distributions directly from pairwise comparison data. Using these estimates, the algorithm constructs a policy that satisfies foundational axioms from social choice theory, namely monotonicity and Pareto efficiency, as well as our newly-introduced axioms of population-proportional representation and population-bounded robustness. We propose a soft-max relaxation method that smoothly trade-offs population-proportional representation with the selection of the Condorcet winner (which beats all other options in pairwise comparisons). Finally, we validate the effectiveness and scalability of our approach through experiments on both tabular recommendation tasks and large-scale language model alignment.
Authors: Anushka Tiwari, Haimonti Dutta, Shahrzad Khanizadeh
Abstract: Graph-based recommendation systems use higher-order user and item embeddings for next-item predictions. Dynamically adding collaborative signals from neighbors helps to use similar users' preferences during learning. While item-item correlations and their impact on recommendations have been studied, the efficacy of temporal item sequences for recommendations is much less explored. In this paper, we examine temporal item sequence (sequel-aware) embeddings along with higher-order user embeddings and show that sequel-aware Graph Neural Networks have better (or comparable) recommendation performance than graph-based recommendation systems that do not consider sequel information. Extensive empirical results comparing Heterogeneous Sequel-aware Graph Neural Networks (HSAL-GNNs) to other algorithms for sequential learning (such as transformers, graph neural networks, auto-encoders) are presented on three synthetic and three real-world datasets. Our results indicate that the incorporation of sequence information from items greatly enhances recommendations.
Authors: Veselin B. Kostov, Brian P. Powell, Aline U. Fornear, Marco Z. Di Fraia, Robert Gagliano, Thomas L. Jacobs, Julien S. de Lambilly, Hugo A. Durantini Luca, Steven R. Majewski, Mark Omohundro, Jerome Orosz, Saul A. Rappaport, Ryan Salik, Donald Short, William Welsh, Svetoslav Alexandrov, Cledison Marcos da Silva, Erika Dunning, Gerd Guhne, Marc Huten, Michiharu Hyogo, Davide Iannone, Sam Lee, Christian Magliano, Manya Sharma, Allan Tarr, John Yablonsky, Sovan Acharya, Fred Adams, Thomas Barclay, Benjamin T. Montet, Susan Mullally, Greg Olmschenk, Andrej Prsa, Elisa Quintana, Robert Wilson, Hasret Balcioglu, Ethan Kruse, the Eclipsing Binary Patrol Collaboration
Abstract: The Transiting Exoplanet Survey Satellite (TESS) has surveyed nearly the entire sky in Full-Frame Image mode with a time resolution of 200 seconds to 30 minutes and a temporal baseline of at least 27 days. In addition to the primary goal of discovering new exoplanets, TESS is exceptionally capable at detecting variable stars, and in particular short-period eclipsing binaries which are relatively common, making up a few percent of all stars, and represent powerful astrophysical laboratories for deep investigations of stellar formation and evolution. We combed Sectors 1-82 of TESS Full-Frame Image data searching for eclipsing binary stars using a neural network that identified ~1.2 million stars with eclipse-like features. Of these, we have performed an in-depth analysis on ~60,000 targets using automated methods and manual inspection by citizen scientists. Here we present a catalog of 10001 uniformly-vetted and -validated eclipsing binary stars that passed all our ephemeris and photocenter tests, as well as complementary visual inspection. Of these, 7936 are new eclipsing binaries while the remaining 2065 are known systems for which we update the published ephemerides. We outline the detection and analysis of the targets, discuss the properties of the sample, and highlight potentially interesting systems. Finally, we also provide a list of ~900,000 unvetted and unvalidated targets for which the neural network found eclipse-like features with a score higher than 0.9, and for which there are no known eclipsing binaries within a sky-projected separation of a TESS pixel (~21 arcsec).
Authors: John Kirchenbauer, Janny Mongkolsupawan, Yuxin Wen, Tom Goldstein, Daphne Ippolito
Abstract: When language models are trained on textual data, they acquire both knowledge about the structure of language as well as knowledge of facts about the world. At inference time, their knowledge of facts can be leveraged to solve interesting problems and perform useful knowledge work for users. It is well known that language models can verbatim memorize long sequences from their training data. However, it is much less well understood how language models memorize facts seen during training. In this work, we propose a new dataset to specifically empower researchers to study the dual processes of fact memorization and verbatim sequence memorization. The dataset consists of synthetically-generated, webtext-like documents about fictional events, as well as question-answer pairs about the events. We conduct training experiments showing how synthetic data about fictional events can be effective in teasing apart different forms of memorization. We also document the challenges in effectively building realistic, fictional synthetic data.
Authors: Anarya Ray
Abstract: Population synthesis simulations of compact binary coalescences~(CBCs) play a crucial role in extracting astrophysical insights from an ensemble of gravitational wave~(GW) observations. However, realistic simulations are costly to implement for a dense grid of initial conditions. Normalizing flows can emulate the distribution functions of a simulated population of binary parameters and thereby enable empirical constraints on the astrophysical initial conditions and branching fractions of various formation channels given data from a catalog of GW observations. They can also be used for data amplification in sparse regions of the CBC parameter space to guide the development of phenomenological population models for rarely synthesizable systems with components in theorized mass gaps, without having to simulate a prohibitively large number of binaries. But flow predictions are wrought with uncertainties, especially for sparse training sets. In this work I develop a method for quantifying and marginalizing uncertainties in the emulators by introducing the Bayesian Normalizing flow, a conditional density estimator constructed from Bayesian neural networks. Using the exact likelihood function associated with density estimators I sample the posterior distribution of flow parameters with suitably chosen priors to quantify and marginalize over flow uncertainties. I demonstrate the accuracy, calibration, and data-amplification impacts of the estimated uncertainties for simulations of binary black hole populations formed through common envelope evolution. I outline applications of the methodology in simulation-based inference from growing GW catalogs and sketch other uses for general simulation-based approaches in GW astronomy.
Authors: Keinichi Fujita, Shota Horiguchi, Yusuke Ijima
Abstract: Para-/non-linguistic information in speech is pivotal in shaping the listeners' impression. Although zero-shot text-to-speech (TTS) has achieved high speaker fidelity, modulating subtle para-/non-linguistic information to control perceived voice characteristics, i.e., impressions, remains challenging. We have therefore developed a voice impression control method in zero-shot TTS that utilizes a low-dimensional vector to represent the intensities of various voice impression pairs (e.g., dark-bright). The results of both objective and subjective evaluations have demonstrated our method's effectiveness in impression control. Furthermore, generating this vector via a large language model enables target-impression generation from a natural language description of the desired impression, thus eliminating the need for manual optimization.
Authors: Lingyuan Liu, Mengxiang Zhang
Abstract: Knowledge Distillation (KD) compresses large language models (LLMs) by transferring the teacher model's capabilities to a smaller student model, reducing inference cost and memory usage while maintaining performance. However, existing KD methods for LLMs often fail to prevent significant shifts in the student model's distribution during training, leading to issues such as catastrophic forgetting, mode collapse, and training-inference mismatch. To address these challenges, we propose a novel, plug-in curriculum learning framework inspired by the strength training principle of "progressive overload" (POCL), which can be seamlessly integrated into existing white-box KD approaches with minimal computational overhead. The framework comprises two core components: (1) a difficulty measurer that ranks and partitions training samples from easy to hard, and (2) a training scheduler that incrementally introduces these subsets into the distillation process at fixed intervals while applying loss functions with progressively rising temperatures. By starting with the easiest samples and progressively increasing the difficulty, the approach enhances both the stability and efficiency of learning. Extensive experiments in instruction-following settings demonstrate that POCL consistently improves the performance of distilled student models across various white-box KD methods and model families. Our findings highlight the effectiveness of sorted training samples in KD for LLMs. More generally, our work demonstrates how to structure training data within the KD process to enhance the stability and performance of distilled LLMs.
Authors: Fang Wu, Vijay Prakash Dwivedi, Jure Leskovec
Abstract: Large language models (LLMs) have demonstrated remarkable capabilities across various domains, yet their application to relational deep learning (RDL) remains underexplored. Existing approaches adapt LLMs by traversing relational links between entities in a database and converting the structured data into flat text documents. Still, this text-based serialization disregards critical relational structures, introduces redundancy, and often exceeds standard LLM context lengths. We introduce Rel-LLM, a novel architecture that utilizes a graph neural network (GNN)- based encoder to generate structured relational prompts for LLMs within a retrieval-augmented generation (RAG) framework. Unlike traditional text-based serialization approaches, our method preserves the inherent relational structure of databases while enabling LLMs to effectively process and reason over complex entity relationships. Specifically, the GNN encoder extracts a local subgraph around an entity to build feature representations that contain relevant entity relationships and temporal dependencies. These representations are transformed into structured prompts using a denormalization process, effectively allowing the LLM to reason over relational structures. Through extensive experiments, we demonstrate that Rel-LLM outperforms existing methods on key RDL tasks, offering a scalable and efficient approach to integrating LLMs with structured data sources. Code is available at https://github.com/smiles724/Rel-LLM.
Authors: Rongzhe Wei, Peizhi Niu, Hans Hao-Hsun Hsu, Ruihan Wu, Haoteng Yin, Mohsen Ghassemi, Yifan Li, Vamsi K. Potluru, Eli Chien, Kamalika Chaudhuri, Olgica Milenkovic, Pan Li
Abstract: Machine unlearning techniques aim to mitigate unintended memorization in large language models (LLMs). However, existing approaches predominantly focus on the explicit removal of isolated facts, often overlooking latent inferential dependencies and the non-deterministic nature of knowledge within LLMs. Consequently, facts presumed forgotten may persist implicitly through correlated information. To address these challenges, we propose a knowledge unlearning evaluation framework that more accurately captures the implicit structure of real-world knowledge by representing relevant factual contexts as knowledge graphs with associated confidence scores. We further develop an inference-based evaluation protocol leveraging powerful LLMs as judges; these judges reason over the extracted knowledge subgraph to determine unlearning success. Our LLM judges utilize carefully designed prompts and are calibrated against human evaluations to ensure their trustworthiness and stability. Extensive experiments on our newly constructed benchmark demonstrate that our framework provides a more realistic and rigorous assessment of unlearning performance. Moreover, our findings reveal that current evaluation strategies tend to overestimate unlearning effectiveness. Our code is publicly available at https://github.com/Graph-COM/Knowledge_Unlearning.git.
URLs: https://github.com/Graph-COM/Knowledge_Unlearning.git.
Authors: Emil Biju, Shayan Talaei, Zhemin Huang, Mohammadreza Pourreza, Azalia Mirhoseini, Amin Saberi
Abstract: Large reasoning models (LRMs) excel at complex reasoning tasks but typically generate lengthy sequential chains-of-thought, resulting in long inference times before arriving at the final answer. To address this challenge, we introduce SPRINT, a novel post-training and inference-time framework designed to enable LRMs to dynamically identify and exploit opportunities for parallelization during their reasoning process. SPRINT incorporates an innovative data curation pipeline that reorganizes natural language reasoning trajectories into structured rounds of long-horizon planning and parallel execution. By fine-tuning LRMs on a small amount of such curated data, the models learn to dynamically identify independent subtasks within extended reasoning processes and effectively execute them in parallel. Through extensive evaluations, we show that the models fine-tuned with the SPRINT framework match the performance of reasoning models on complex domains such as mathematics while generating up to ~39% fewer sequential tokens on problems requiring more than 8000 output tokens. Finally, we observe consistent results transferred to two out-of-distribution tasks of GPQA and Countdown with up to 45% and 65% reduction in average sequential tokens for longer reasoning trajectories, while achieving the performance of the fine-tuned reasoning model.
Authors: Emmanuel Anaya Gonzalez, Sairam Vaidya, Kanghee Park, Ruyi Ji, Taylor Berg-Kirkpatrick, Loris D'Antoni
Abstract: Constrained decoding enables Language Models (LMs) to produce samples that provably satisfy hard constraints. However, existing constrained-decoding approaches often distort the underlying model distribution, a limitation that is especially problematic in applications like program fuzzing, where one wants to generate diverse and valid program inputs for testing purposes. We propose a new constrained sampling framework based on Markov Chain Monte Carlo (MCMC) that simultaneously satisfies three core desiderata: constraint satisfying (every sample satisfies the constraint), monotonically converging (the sampling process converges to the true conditional distribution), and efficient (high-quality samples emerge in few steps). Our method constructs a proposal distribution over valid outputs and applies a Metropolis-Hastings acceptance criterion based on the LM's likelihood, ensuring principled and efficient exploration of the constrained space. Empirically, our sampler outperforms existing methods on both synthetic benchmarks and real-world program fuzzing tasks.
Authors: Guang-Xing Li
Abstract: The development of science has been transforming man's view towards nature for centuries. Observing structures and patterns in an effective approach to discover regularities from data is a key step toward theory-building. With increasingly complex data being obtained, revealing regularities systematically has become a challenge. Correlation is a most commonly-used and effective approach to describe regularities in data, yet for complex patterns, spatial inhomogeneity and complexity can often undermine the correlations. We present an algorithm to derive maps representing the type and degree of correlations, by taking the two-fold symmetry of the correlation vector into full account using the Stokes parameter. The method allows for a spatially resolved view of the nature and strength of correlations between physical quantities. In the correlation view, a region can often be separated into different subregions with different types of correlations. Subregions correspond to physical regimes for physical systems, or climate zones for climate maps. The simplicity of the method makes it widely applicable to a variety of data, where the correlation-based approach makes the map particularly useful in revealing regularities in physical systems and alike. As a new and efficient approach to represent data, the method should facilitate the development of new computational approaches to regularity discovery.
Authors: Yinchao Zhang, Su Yao, Yong Feng, Kang Chen, Tong Li, Zhuotao Liu, Yi Zhao, Lexuan Zhang, Xiangyu Gao, Feng Xiong, Qi Li, Ke Xu
Abstract: The paradigm of Intelligent DataPlane (IDP) embeds deep learning (DL) models on the network dataplane to enable intelligent traffic analysis at line-speed. However, the current use of the match-action table (MAT) abstraction on the dataplane is misaligned with DL inference, leading to several key limitations, including accuracy degradation, limited scale, and lack of generality. This paper proposes Pegasus to address these limitations. Pegasus translates DL operations into three dataplane-oriented primitives to achieve generality: Partition, Map, and SumReduce. Specifically, Partition "divides" high-dimensional features into multiple low-dimensional vectors, making them more suitable for the dataplane; Map "conquers" computations on the low-dimensional vectors in parallel with the technique of fuzzy matching, while SumReduce "combines" the computation results. Additionally, Pegasus employs Primitive Fusion to merge computations, improving scalability. Finally, Pegasus adopts full precision weights with fixed-point activations to improve accuracy. Our implementation on a P4 switch demonstrates that Pegasus can effectively support various types of DL models, including Multi-Layer Perceptron (MLP), Recurrent Neural Network (RNN), Convolutional Neural Network (CNN), and AutoEncoder models on the dataplane. Meanwhile, Pegasus outperforms state-of-the-art approaches with an average accuracy improvement of up to 22.8%, along with up to 248x larger model size and 212x larger input scale.
Authors: Meng Fan, Yifan Zuo, Patrick Blaes, Harley Montgomery, Subhasis Das
Abstract: Sensor fusion is crucial for a performant and robust Perception system in autonomous vehicles, but sensor staleness, where data from different sensors arrives with varying delays, poses significant challenges. Temporal misalignment between sensor modalities leads to inconsistent object state estimates, severely degrading the quality of trajectory predictions that are critical for safety. We present a novel and model-agnostic approach to address this problem via (1) a per-point timestamp offset feature (for LiDAR and radar both relative to camera) that enables fine-grained temporal awareness in sensor fusion, and (2) a data augmentation strategy that simulates realistic sensor staleness patterns observed in deployed vehicles. Our method is integrated into a perspective-view detection model that consumes sensor data from multiple LiDARs, radars and cameras. We demonstrate that while a conventional model shows significant regressions when one sensor modality is stale, our approach reaches consistently good performance across both synchronized and stale conditions.
Authors: Sandro Preto (Federal University of ABC, Brazil), Marcelo Finger (University of Sao Paulo, Brazil)
Abstract: A possible path to the interpretability of neural networks is to (approximately) represent them in the regional format of piecewise linear functions, where regions of inputs are associated to linear functions computing the network outputs. We present an algorithm for the translation of feedforward neural networks with ReLU activation functions in hidden layers and truncated identity activation functions in the output layer. We also empirically investigate the complexity of regional representations outputted by our method for neural networks with varying sizes. Lattice and logical representations of neural networks are straightforward from regional representations as long as they satisfy a specific property. So we empirically investigate to what extent the translations by our algorithm satisfy such property.
Authors: Nikita Vasilenko, Alexander Demin, Vladimir Boorlakov
Abstract: Large language model (LLM) embeddings offer a promising new avenue for database query optimization. In this paper, we explore how pre-trained execution plan embeddings can guide SQL query execution without the need for additional model training. We introduce LLM-PM (LLM-based Plan Mapping), a framework that embeds the default execution plan of a query, finds its k nearest neighbors among previously executed plans, and recommends database hintsets based on neighborhood voting. A lightweight consistency check validates the selected hint, while a fallback mechanism searches the full hint space when needed. Evaluated on the JOB-CEB benchmark using OpenGauss, LLM-PM achieves an average speed-up of 21% query latency reduction. This work highlights the potential of LLM-powered embeddings to deliver practical improvements in query performance and opens new directions for training-free, embedding-based optimizer guidance systems.
Authors: Rembert Daems, Sven Seys, Val\'erie Hox, Adam Chaker, Glynnis De Greve, Winde Lemmens, Anne-Lise Poirrier, Eline Beckers, Zuzana Diamant, Carmen Dierickx, Peter W. Hellings, Caroline Huart, Claudia Jerin, Mark Jorissen, Hanne Osc\'e, Karolien Roux, Mark Thompson, Sophie Tombu, Saartje Uyttebroek, Andrzej Zarowski, Senne Gorris, Laura Van Gerven, Dirk Loeckx, Thomas Demeester
Abstract: Background: The skin prick test (SPT) is the gold standard for diagnosing sensitization to inhalant allergies. The Skin Prick Automated Test (SPAT) device was designed for increased consistency in test results, and captures 32 images to be jointly used for allergy wheal detection and delineation, which leads to a diagnosis. Materials and Methods: Using SPAT data from $868$ patients with suspected inhalant allergies, we designed an automated method to detect and delineate wheals on these images. To this end, $10,416$ wheals were manually annotated by drawing detailed polygons along the edges. The unique data-modality of the SPAT device, with $32$ images taken under distinct lighting conditions, requires a custom-made approach. Our proposed method consists of two parts: a neural network component that segments the wheals on the pixel level, followed by an algorithmic and interpretable approach for detecting and delineating the wheals. Results: We evaluate the performance of our method on a hold-out validation set of $217$ patients. As a baseline we use a single conventionally lighted image per SPT as input to our method. Conclusion: Using the $32$ SPAT images under various lighting conditions offers a considerably higher accuracy than a single image in conventional, uniform light.
Authors: Zhixiong Zhuang, Hui-Po Wang, Maria-Irina Nicolae, Mario Fritz
Abstract: Model stealing poses a significant security risk in machine learning by enabling attackers to replicate a black-box model without access to its training data, thus jeopardizing intellectual property and exposing sensitive information. Recent methods that use pre-trained diffusion models for data synthesis improve efficiency and performance but rely heavily on manually crafted prompts, limiting automation and scalability, especially for attackers with little expertise. To assess the risks posed by open-source pre-trained models, we propose a more realistic threat model that eliminates the need for prompt design skills or knowledge of class names. In this context, we introduce Stealix, the first approach to perform model stealing without predefined prompts. Stealix uses two open-source pre-trained models to infer the victim model's data distribution, and iteratively refines prompts through a genetic algorithm, progressively improving the precision and diversity of synthetic images. Our experimental results demonstrate that Stealix significantly outperforms other methods, even those with access to class names or fine-grained prompts, while operating under the same query budget. These findings highlight the scalability of our approach and suggest that the risks posed by pre-trained generative models in model stealing may be greater than previously recognized.
Authors: Luca Nepote, Alix Lh\'eritier, Nicolas Bondoux, Marios Kountouris, Maurizio Filippone
Abstract: Binary Neural Networks (BiNNs), which employ single-bit precision weights, have emerged as a promising solution to reduce memory usage and power consumption while maintaining competitive performance in large-scale systems. However, training BiNNs remains a significant challenge due to the limitations of conventional training algorithms. Quantum HyperNetworks offer a novel paradigm for enhancing the optimization of BiNN by leveraging quantum computing. Specifically, a Variational Quantum Algorithm is employed to generate binary weights through quantum circuit measurements, while key quantum phenomena such as superposition and entanglement facilitate the exploration of a broader solution space. In this work, we establish a connection between this approach and Bayesian inference by deriving the Evidence Lower Bound (ELBO), when direct access to the output distribution is available (i.e., in simulations), and introducing a surrogate ELBO based on the Maximum Mean Discrepancy (MMD) metric for scenarios involving implicit distributions, as commonly encountered in practice. Our experimental results demonstrate that the proposed methods outperform standard Maximum Likelihood Estimation (MLE), improving trainability and generalization.
Authors: Philipp Plank, Yufei Zhang
Abstract: Multi-agent reinforcement learning, despite its popularity and empirical success, faces significant scalability challenges in large-population dynamic games. Graphon mean field games (GMFGs) offer a principled framework for approximating such games while capturing heterogeneity among players. In this paper, we propose and analyze a policy optimization framework for continuous-time, finite-horizon linear-quadratic GMFGs. Exploiting the structural properties of GMFGs, we design an efficient policy parameterization in which each player's policy is represented as an affine function of their private state, with a shared slope function and player-specific intercepts. We develop a bilevel optimization algorithm that alternates between policy gradient updates for best-response computation under a fixed population distribution, and distribution updates using the resulting policies. We prove linear convergence of the policy gradient steps to best-response policies and establish global convergence of the overall algorithm to the Nash equilibrium. The analysis relies on novel landscape characterizations over infinite-dimensional policy spaces. Numerical experiments demonstrate the convergence and robustness of the proposed algorithm under varying graphon structures, noise levels, and action frequencies.
Authors: Steven Landgraf, Markus Hillemann, Markus Ulrich
Abstract: Semantic segmentation is critical for scene understanding but demands costly pixel-wise annotations, attracting increasing attention to semi-supervised approaches to leverage abundant unlabeled data. While semi-supervised segmentation is often promoted as a path toward scalable, real-world deployment, it is astonishing that current evaluation protocols exclusively focus on segmentation accuracy, entirely overlooking reliability and robustness. These qualities, which ensure consistent performance under diverse conditions (robustness) and well-calibrated model confidences as well as meaningful uncertainties (reliability), are essential for safety-critical applications like autonomous driving, where models must handle unpredictable environments and avoid sudden failures at all costs. To address this gap, we introduce the Reliable Segmentation Score (RSS), a novel metric that combines predictive accuracy, calibration, and uncertainty quality measures via a harmonic mean. RSS penalizes deficiencies in any of its components, providing an easy and intuitive way of holistically judging segmentation models. Comprehensive evaluations of UniMatchV2 against its predecessor and a supervised baseline show that semi-supervised methods often trade reliability for accuracy. While out-of-domain evaluations demonstrate UniMatchV2's robustness, they further expose persistent reliability shortcomings. We advocate for a shift in evaluation protocols toward more holistic metrics like RSS to better align semi-supervised learning research with real-world deployment needs.
Authors: Alicia Beneyto-Rodriguez, Gregorio I. Sainz-Palmero, Marta Galende-Hern\'andez, Mar\'ia J. Fuente, Jos\'e M. Cuenca
Abstract: Water reuse is a key point when fresh water is a commodity in ever greater demand, but which is also becoming ever more available. Furthermore, the return of clean water to its natural environment is also mandatory. Therefore, wastewater treatment plants (WWTPs) are essential in any policy focused on these serious challenges. WWTPs are complex facilities which need to operate at their best to achieve their goals. Nowadays, they are largely monitored, generating large databases of historical data concerning their functioning over time. All this implies a large amount of embedded information which is not usually easy for plant managers to assimilate, correlate and understand; in other words, for them to know the global operation of the plant at any given time. At this point, the intelligent and Machine Learning (ML) approaches can give support for that need, managing all the data and translating them into manageable, interpretable and explainable knowledge about how the WWTP plant is operating at a glance. Here, an eXplainable Artificial Intelligence (XAI) based methodology is proposed and tested for a real WWTP, in order to extract explainable service knowledge concerning the operation modes of the WWTP managed by AQUAVALL, which is the public service in charge of the integral water cycle in the City Council of Valladolid (Castilla y Le\'on, Spain). By applying well-known approaches of XAI and ML focused on the challenge of WWTP, it has been possible to summarize a large number of historical databases through a few explained operation modes of the plant in a low-dimensional data space, showing the variables and facility units involved in each case.
Authors: Katarzyna Kobalczyk, Mihaela van der Schaar
Abstract: Reward modelling from preference data is a crucial step in aligning large language models (LLMs) with human values, requiring robust generalisation to novel prompt-response pairs. In this work, we propose to frame this problem in a causal paradigm, providing the rich toolbox of causality to identify the persistent challenges, such as causal misidentification, preference heterogeneity, and confounding due to user-specific factors. Inheriting from the literature of causal inference, we identify key assumptions necessary for reliable generalisation and contrast them with common data collection practices. We illustrate failure modes of naive reward models and demonstrate how causally-inspired approaches can improve model robustness. Finally, we outline desiderata for future research and practices, advocating targeted interventions to address inherent limitations of observational data.
Authors: Deborah Pereg
Abstract: Signal restoration and inverse problems are key elements in most real-world data science applications. In the past decades, with the emergence of machine learning methods, inversion of measurements has become a popular step in almost all physical applications, which is normally executed prior to downstream tasks that often involve parameter estimation. In this work, we analyze the general problem of parameter estimation in an inverse problem setting. First, we address the domain-shift problem by re-formulating it in direct relation with the discrete parameter estimation analysis. We analyze a significant vulnerability in current attempts to enforce domain generalization, which we dubbed the Double Meaning Theorem. Our theoretical findings are experimentally illustrated for domain shift examples in image deblurring and speckle suppression in medical imaging. We then proceed to a theoretical analysis of parameter estimation given observed measurements before and after data processing involving an inversion of the observations. We compare this setting for invertible and non-invertible (degradation) processes. We distinguish between continuous and discrete parameter estimation, corresponding with regression and classification problems, respectively. Our theoretical findings align with the well-known information-theoretic data processing inequality, and to a certain degree question the common misconception that data-processing for inversion, based on modern generative models that may often produce outstanding perceptual quality, will necessarily improve the following parameter estimation objective. It is our hope that this paper will provide practitioners with deeper insights that may be leveraged in the future for the development of more efficient and informed strategic system planning, critical in safety-sensitive applications.
Authors: Yuhao Sun, Jiacheng Zhang, Zesheng Ye, Chaowei Xiao, Feng Liu
Abstract: Diffusion-based purification (DBP) methods aim to remove adversarial noise from the input sample by first injecting Gaussian noise through a forward diffusion process, and then recovering the clean example through a reverse generative process. In the above process, how much Gaussian noise is injected to the input sample is key to the success of DBP methods, which is controlled by a constant noise level $t^*$ for all samples in existing methods. In this paper, we discover that an optimal $t^*$ for each sample indeed could be different. Intuitively, the cleaner a sample is, the less the noise it should be injected, and vice versa. Motivated by this finding, we propose a new framework, called Sample-specific Score-aware Noise Injection (SSNI). Specifically, SSNI uses a pre-trained score network to estimate how much a data point deviates from the clean data distribution (i.e., score norms). Then, based on the magnitude of score norms, SSNI applies a reweighting function to adaptively adjust $t^*$ for each sample, achieving sample-specific noise injections. Empirically, incorporating our framework with existing DBP methods results in a notable improvement in both accuracy and robustness on CIFAR-10 and ImageNet-1K, highlighting the necessity to allocate distinct noise levels to different samples in DBP methods. Our code is available at: https://github.com/tmlr-group/SSNI.
Authors: Joscha Diehl, Rasheed Ibraheem, Leonard Schmitz, Yue Wu
Abstract: Data in the form of images or higher-order tensors is ubiquitous in modern deep learning applications. Owing to their inherent high dimensionality, the need for subquadratic layers processing such data is even more pressing than for sequence data. We propose a novel tensor-to-tensor layer with linear cost in the input size, utilizing the mathematical gadget of ``corner trees'' from the field of permutation counting. In particular, for order-two tensors, we provide an image-to-image layer that can be plugged into image processing pipelines. On the one hand, our method can be seen as a higher-order generalization of state-space models. On the other hand, it is based on a multiparameter generalization of the signature of iterated integrals (or sums). The proposed tensor-to-tensor concept is used to build a neural network layer called the Fast Iterated Sums (FIS) layer which integrates seamlessly with other layer types. We demonstrate the usability of the FIS layer with both classification and anomaly detection tasks. By replacing some layers of a smaller ResNet architecture with FIS, a similar accuracy (with a difference of only 0.1\%) was achieved in comparison to a larger ResNet while reducing the number of trainable parameters and multi-add operations. The FIS layer was also used to build an anomaly detection model that achieved an average AUROC of 97.3\% on the texture images of the popular MVTec AD dataset. The processing and modelling codes are publicly available at https://github.com/diehlj/fast-iterated-sums.
Authors: Taoran Yue, Xiaojin Lu, Jiaxi Cai, Yuanping Chen, Shibing Chu
Abstract: Current CNN-based infrared small target detection(IRSTD) methods generally overlook the heterogeneity between shallow and deep features, leading to inefficient collaboration between shallow fine grained structural information and deep high-level semantic representations. Additionally, the dependency relationships and fusion mechanisms across different feature hierarchies lack systematic modeling, which fails to fully exploit the complementarity of multilevel features. These limitations hinder IRSTD performance while incurring substantial computational costs. To address these challenges, this paper proposes a shallow-deep synergistic detection network (SDS-Net) that efficiently models multilevel feature representations to increase both the detection accuracy and computational efficiency in IRSTD tasks. SDS-Net introduces a dual-branch architecture that separately models the structural characteristics and semantic properties of features, effectively preserving shallow spatial details while capturing deep semantic representations, thereby achieving high-precision detection with significantly improved inference speed. Furthermore, the network incorporates an adaptive feature fusion module to dynamically model cross-layer feature correlations, enhancing overall feature collaboration and representation capability. Comprehensive experiments on three public datasets (NUAA-SIRST, NUDT-SIRST, and IRSTD-1K) demonstrate that SDS-Net outperforms state-of-the-art IRSTD methods while maintaining low computational complexity and high inference efficiency, showing superior detection performance and broad application prospects. Our code will be made public at https://github.com/PhysiLearn/SDS-Net.
Authors: Maor Ashkenazi, Ofir Brenner, Tal Furman Shohet, Eran Treister
Abstract: Detecting Large Language Model (LLM)-generated code is a growing challenge with implications for security, intellectual property, and academic integrity. We investigate the role of conditional probability distributions in improving zero-shot LLM-generated code detection, when considering both the code and the corresponding task prompt that generated it. Our key insight is that when evaluating the probability distribution of code tokens using an LLM, there is little difference between LLM-generated and human-written code. However, conditioning on the task reveals notable differences. This contrasts with natural language text, where differences exist even in the unconditional distributions. Leveraging this, we propose a novel zero-shot detection approach that approximates the original task used to generate a given code snippet and then evaluates token-level entropy under the approximated task conditioning (ATC). We further provide a mathematical intuition, contextualizing our method relative to previous approaches. ATC requires neither access to the generator LLM nor the original task prompts, making it practical for real-world applications. To the best of our knowledge, it achieves state-of-the-art results across benchmarks and generalizes across programming languages, including Python, CPP, and Java. Our findings highlight the importance of task-level conditioning for LLM-generated code detection. The supplementary materials and code are available at https://github.com/maorash/ATC, including the dataset gathering implementation, to foster further research in this area.
Authors: Hongyi Zhou, Weiran Liao, Xi Huang, Yucheng Tang, Fabian Otto, Xiaogang Jia, Xinkai Jiang, Simon Hilber, Ge Li, Qian Wang, \"Omer Erdin\c{c} Ya\u{g}murlu, Nils Blank, Moritz Reuss, Rudolf Lioutikov
Abstract: We present the B-spline Encoded Action Sequence Tokenizer (BEAST), a novel action tokenizer that encodes action sequences into compact discrete or continuous tokens using B-splines. In contrast to existing action tokenizers based on vector quantization or byte pair encoding, BEAST requires no separate tokenizer training and consistently produces tokens of uniform length, enabling fast action sequence generation via parallel decoding. Leveraging our B-spline formulation, BEAST inherently ensures generating smooth trajectories without discontinuities between adjacent segments. We extensively evaluate BEAST by integrating it with three distinct model architectures: a Variational Autoencoder (VAE) with continuous tokens, a decoder-only Transformer with discrete tokens, and Florence-2, a pretrained Vision-Language Model with an encoder-decoder architecture, demonstrating BEAST's compatibility and scalability with large pretrained models. We evaluate BEAST across three established benchmarks consisting of 166 simulated tasks and on three distinct robot settings with a total of 8 real-world tasks. Experimental results demonstrate that BEAST (i) significantly reduces both training and inference computational costs, and (ii) consistently generates smooth, high-frequency control signals suitable for continuous control tasks while (iii) reliably achieves competitive task success rates compared to state-of-the-art methods.
Authors: Lama Alqazlan, Zheng Fang, Michael Castelle, Rob Procter
Abstract: The availability of big data has significantly influenced the possibilities and methodological choices for conducting large-scale behavioural and social science research. In the context of qualitative data analysis, a major challenge is that conventional methods require intensive manual labour and are often impractical to apply to large datasets. One effective way to address this issue is by integrating emerging computational methods to overcome scalability limitations. However, a critical concern for researchers is the trustworthiness of results when Machine Learning (ML) and Natural Language Processing (NLP) tools are used to analyse such data. We argue that confidence in the credibility and robustness of results depends on adopting a 'human-in-the-loop' methodology that is able to provide researchers with control over the analytical process, while retaining the benefits of using ML and NLP. With this in mind, we propose a novel methodological framework for Computational Grounded Theory (CGT) that supports the analysis of large qualitative datasets, while maintaining the rigour of established Grounded Theory (GT) methodologies. To illustrate the framework's value, we present the results of testing it on a dataset collected from Reddit in a study aimed at understanding tutors' experiences in the gig economy.
Authors: Yuga Hikida, Ayush Bharti, Niall Jeffrey, Fran\c{c}ois-Xavier Briol
Abstract: Neural simulation-based inference (SBI) is a popular set of methods for Bayesian inference when models are only available in the form of a simulator. These methods are widely used in the sciences and engineering, where writing down a likelihood can be significantly more challenging than constructing a simulator. However, the performance of neural SBI can suffer when simulators are computationally expensive, thereby limiting the number of simulations that can be performed. In this paper, we propose a novel approach to neural SBI which leverages multilevel Monte Carlo techniques for settings where several simulators of varying cost and fidelity are available. We demonstrate through both theoretical analysis and extensive experiments that our method can significantly enhance the accuracy of SBI methods given a fixed computational budget.
Authors: Nadine Garibli, Mayank Patwari, Bence Csiba, Yi Wei, Kostas Sidiropoulos
Abstract: Segmentation of lung gross tumour volumes is an important first step in radiotherapy and surgical intervention, and is starting to play a role in assessing chemotherapy response. Response to a drug is measured by tracking the tumour volumes over a series of CT scans over a time period i.e. a longitudinal study. However, there currently exist few solutions for automated or semi-automated longitudinal tumour segmentation. This paper introduces LinGuinE, an automated method to segment a longitudinal series of lung tumours. A radiologist must provide an initial input, indicating the location of the tumour in a CT scan at an arbitrary time point. LinGuinE samples points inside this tumour and propagates them to another time point using rigid registration. A click validity classifier selects points which still fall within the tumour; these are used to automatically create a segmentation in the new time point. We test LinGuinE on a dataset acquired from a phase 3 clinical trial for lung tumours and the publicly available 4-D lung CBCT dataset. We find that LinGuinE improves the Dice on both test sets by over 20% (p< 0.05) across 63 longitudinal studies. We show that any time point can be used as a starting point, conduct ablation experiments, and find that our LinGuinE setup yields the best results on both test datasets.
Authors: Elim Kwan, Rehman Qureshi, Liam Fletcher, Colin Laganier, Victoria Nockles, Richard Walters
Abstract: Cooperative autonomous robotic systems have significant potential for executing complex multi-task missions across space, air, ground, and maritime domains. But they commonly operate in remote, dynamic and hazardous environments, requiring rapid in-mission adaptation without reliance on fragile or slow communication links to centralised compute. Fast, on-board replanning algorithms are therefore needed to enhance resilience. Reinforcement Learning shows strong promise for efficiently solving mission planning tasks when formulated as Travelling Salesperson Problems (TSPs), but existing methods: 1) are unsuitable for replanning, where agents do not start at a single location; 2) do not allow cooperation between agents; 3) are unable to model tasks with variable durations; or 4) lack practical considerations for on-board deployment. Here we define the Cooperative Mission Replanning Problem as a novel variant of multiple TSP with adaptations to overcome these issues, and develop a new encoder/decoder-based model using Graph Attention Networks and Attention Models to solve it effectively and efficiently. Using a simple example of cooperative drones, we show our replanner consistently (90% of the time) maintains performance within 10% of the state-of-the-art LKH3 heuristic solver, whilst running 85-370 times faster on a Raspberry Pi. This work paves the way for increased resilience in autonomous multi-agent systems.
Authors: Zijian Yang, Minh-Nghia Phan, Ralf Schl\"uter, Hermann Ney
Abstract: Although connectionist temporal classification (CTC) has the label context independence assumption, it can still implicitly learn a context-dependent internal language model (ILM) due to modern powerful encoders. In this work, we investigate the implicit context dependency modeled in the ILM of CTC. To this end, we propose novel context-dependent ILM estimation methods for CTC based on knowledge distillation (KD) with theoretical justifications. Furthermore, we introduce two regularization methods for KD. We conduct experiments on Librispeech and TED-LIUM Release 2 datasets for in-domain and cross-domain evaluation, respectively. Experimental results show that context-dependent ILMs outperform the context-independent priors in cross-domain evaluation, indicating that CTC learns a context-dependent ILM. The proposed label-level KD with smoothing method surpasses other ILM estimation approaches, with more than 13% relative improvement in word error rate compared to shallow fusion.
Authors: Hamza Fawzi, Omar Fawzi
Abstract: We consider the problem of computing expectation values of local functions under the Gibbs distribution of a spin system. In particular, we study two families of linear programming hierarchies for this problem. The first hierarchy imposes local spin flip equalities and has been considered in the bootstrap literature in high energy physics. For this hierarchy, we prove fast convergence under a spatial mixing (decay of correlations) condition. This condition is satisfied for example above the critical temperature for Ising models on a $d$-dimensional grid. The second hierarchy is based on a Markov chain having the Gibbs state as a fixed point and has been studied in the optimization literature and more recently in the bootstrap literature. For this hierarchy, we prove fast convergence provided the Markov chain mixes rapidly. Both hierarchies lead to an $\varepsilon$-approximation for local expectation values using a linear program of size quasi-polynomial in $n/\varepsilon$, where $n$ is the total number of sites, provided the interactions can be embedded in a $d$-dimensional grid with constant $d$. Compared to standard Monte Carlo methods, an advantage of this approach is that it always (i.e., for any system) outputs rigorous upper and lower bounds on the expectation value of interest, without needing an a priori analysis of the convergence speed.
Authors: Veronica Centorrino, Francesco Bullo, Giovanni Russo
Abstract: A recent breakthrough in biologically-plausible normative frameworks for dimensionality reduction is based upon the similarity matching cost function and the low-rank matrix approximation problem. Despite clear biological interpretation, successful application in several domains, and experimental validation, a formal complete convergence analysis remains elusive. Building on this framework, we consider and analyze a continuous-time neural network, the \emph{similarity matching network}, for principal subspace projection. Derived from a min-max-min objective, this biologically-plausible network consists of three coupled dynamics evolving at different time scales: neural dynamics, lateral synaptic dynamics, and feedforward synaptic dynamics at the fast, intermediate, and slow time scales, respectively. The feedforward and lateral synaptic dynamics consist of Hebbian and anti-Hebbian learning rules, respectively. By leveraging a multilevel optimization framework, we prove convergence of the dynamics in the offline setting. Specifically, at the first level (fast time scale), we show strong convexity of the cost function and global exponential convergence of the corresponding gradient-flow dynamics. At the second level (intermediate time scale), we prove strong concavity of the cost function and exponential convergence of the corresponding gradient-flow dynamics within the space of positive definite matrices. At the third and final level (slow time scale), we study a non-convex and non-smooth cost function, provide explicit expressions for its global minima, and prove almost sure convergence of the corresponding gradient-flow dynamics to the global minima. These results rely on two empirically motivated conjectures that are supported by thorough numerical experiments. Finally, we validate the effectiveness of our approach via a numerical example.
Authors: Wenyuan Li, Shunlin Liang, Yuxiang Zhang, Liqin Liu, Keyan Chen, Yongzhe Chen, Han Ma, Jianglei Xu, Yichuan Ma, Shikang Guan, Zhenwei Shi
Abstract: Fine-grained crop classification is crucial for precision agriculture and food security monitoring. It requires simultaneous capture of both phenological dynamics (obtained from multi-temporal satellite data like Sentinel-2) and subtle spectral variations (demanding nanometer-scale spectral resolution from hyperspectral imagery). Research combining these two modalities remains scarce currently due to challenges in hyperspectral data acquisition and crop types annotation costs. To address these issues, we construct a hierarchical hyperspectral crop dataset (H2Crop) by integrating 30m-resolution EnMAP hyperspectral data with Sentinel-2 time series. With over one million annotated field parcels organized in a four-tier crop taxonomy, H2Crop establishes a vital benchmark for fine-grained agricultural crop classification and hyperspectral image processing. We propose a dual-stream Transformer architecture that synergistically processes these modalities. It coordinates two specialized pathways: a spectral-spatial Transformer extracts fine-grained signatures from hyperspectral EnMAP data, while a temporal Swin Transformer extracts crop growth patterns from Sentinel-2 time series. The designed hierarchy classification heads with hierarchical fusion then simultaneously delivers multi-level classification across all taxonomic tiers. Experiments demonstrate that adding hyperspectral EnMAP data to Sentinel-2 time series yields a 4.2% average F1-scores improvement (peaking at 6.3%). Extensive comparisons also confirming our method's higher accuracy over existing deep learning approaches for crop type classification and the consistent benefits of hyperspectral data across varying temporal windows and crop change scenarios. Codes and dataset will be available at https://github.com/flyakon/H2Crop and www.glass.hku.hk Keywords: Crop type classification, precision agriculture, remote sensing, deep learning, hyperspectral data, Sentinel-2 time series, fine-grained crops
Authors: Renato Cordeiro Ferreira (Jheronimus Academy of Data Science, Technical University of Eindhoven, Tilburg University), Rowanne Trapmann (Jheronimus Academy of Data Science, Technical University of Eindhoven, Tilburg University), Willem-Jan van den Heuvel (Jheronimus Academy of Data Science, Technical University of Eindhoven, Tilburg University)
Abstract: This case study describes challenges and lessons learned on building Ocean Guard: a Machine Learning-Enabled System (MLES) for anomaly detection in the maritime domain. First, the paper presents the system's specification, and architecture. Ocean Guard was designed with a microservices' architecture to enable multiple teams to work on the project in parallel. Then, the paper discusses how the developers adapted contract-based design to MLOps for achieving that goal. As a MLES, Ocean Guard employs code, model, and data contracts to establish guidelines between its services. This case study hopes to inspire software engineers, machine learning engineers, and data scientists to leverage similar approaches for their systems.
Authors: Yan Shen, Ruihai Wu, Yubin Ke, Xinyuan Song, Zeyi Li, Xiaoqi Li, Hongwei Fan, Haoran Lu, Hao dong
Abstract: Shape assembly, the process of combining parts into a complete whole, is a crucial robotic skill with broad real-world applications. Among various assembly tasks, geometric assembly--where broken parts are reassembled into their original form (e.g., reconstructing a shattered bowl)--is particularly challenging. This requires the robot to recognize geometric cues for grasping, assembly, and subsequent bimanual collaborative manipulation on varied fragments. In this paper, we exploit the geometric generalization of point-level affordance, learning affordance aware of bimanual collaboration in geometric assembly with long-horizon action sequences. To address the evaluation ambiguity caused by geometry diversity of broken parts, we introduce a real-world benchmark featuring geometric variety and global reproducibility. Extensive experiments demonstrate the superiority of our approach over both previous affordance-based and imitation-based methods. Project page: https://sites.google.com/view/biassembly/.
Authors: Benjamin Smith, Jianhui Gao, Jessica Gronsbell
Abstract: Fairness is a growing area of machine learning (ML) that focuses on ensuring models do not produce systematically biased outcomes for specific groups, particularly those defined by protected attributes such as race, gender, or age. Evaluating fairness is a critical aspect of ML model development, as biased models can perpetuate structural inequalities. The {fairmetrics} R package offers a user-friendly framework for rigorously evaluating numerous group-based fairness criteria, including metrics based on independence (e.g., statistical parity), separation (e.g., equalized odds), and sufficiency (e.g., predictive parity). Group-based fairness criteria assess whether a model is equally accurate or well-calibrated across a set of predefined groups so that appropriate bias mitigation strategies can be implemented. {fairmetrics} provides both point and interval estimates for multiple metrics through a convenient wrapper function and includes an example dataset derived from the Medical Information Mart for Intensive Care, version II (MIMIC-II) database (Goldberger et al., 2000; Raffa, 2016).
Authors: Weizhi Zhang, Xinyang Zhang, Chenwei Zhang, Liangwei Yang, Jingbo Shang, Zhepei Wei, Henry Peng Zou, Zijie Huang, Zhengyang Wang, Yifan Gao, Xiaoman Pan, Lian Xiong, Jingguo Liu, Philip S. Yu, Xian Li
Abstract: Large Language Model (LLM) empowered agents have recently emerged as advanced paradigms that exhibit impressive capabilities in a wide range of domains and tasks. Despite their potential, current LLM agents often adopt a one-size-fits-all approach, lacking the flexibility to respond to users' varying needs and preferences. This limitation motivates us to develop PersonaAgent, the first personalized LLM agent framework designed to address versatile personalization tasks. Specifically, PersonaAgent integrates two complementary components - a personalized memory module that includes episodic and semantic memory mechanisms; a personalized action module that enables the agent to perform tool actions tailored to the user. At the core, the persona (defined as unique system prompt for each user) functions as an intermediary: it leverages insights from personalized memory to control agent actions, while the outcomes of these actions in turn refine the memory. Based on the framework, we propose a test-time user-preference alignment strategy that simulate the latest n interactions to optimize the persona prompt, ensuring real-time user preference alignment through textual loss feedback between simulated and ground-truth responses. Experimental evaluations demonstrate that PersonaAgent significantly outperforms other baseline methods by not only personalizing the action space effectively but also scaling during test-time real-world applications. These results underscore the feasibility and potential of our approach in delivering tailored, dynamic user experiences.
Authors: Jihwan Jeong, Xiaoyu Wang, Jingmin Wang, Scott Sanner, Pascal Poupart
Abstract: Offline reinforcement learning (RL) is crucial when online exploration is costly or unsafe but often struggles with high epistemic uncertainty due to limited data. Existing methods rely on fixed conservative policies, restricting adaptivity and generalization. To address this, we propose Reflect-then-Plan (RefPlan), a novel doubly Bayesian offline model-based (MB) planning approach. RefPlan unifies uncertainty modeling and MB planning by recasting planning as Bayesian posterior estimation. At deployment, it updates a belief over environment dynamics using real-time observations, incorporating uncertainty into MB planning via marginalization. Empirical results on standard benchmarks show that RefPlan significantly improves the performance of conservative offline RL policies. In particular, RefPlan maintains robust performance under high epistemic uncertainty and limited data, while demonstrating resilience to changing environment dynamics, improving the flexibility, generalizability, and robustness of offline-learned policies.
Authors: Sabri Eyuboglu, Ryan Ehrlich, Simran Arora, Neel Guha, Dylan Zinsley, Emily Liu, Will Tennien, Atri Rudra, James Zou, Azalia Mirhoseini, Christopher Re
Abstract: Large language models are often used to answer queries grounded in large text corpora (e.g. codebases, legal documents, or chat histories) by placing the entire corpus in the context window and leveraging in-context learning (ICL). Although current models support contexts of 100K-1M tokens, this setup is costly to serve because the memory consumption of the KV cache scales with input length. We explore an alternative: training a smaller KV cache offline on each corpus. At inference time, we load this trained KV cache, which we call a Cartridge, and decode a response. Critically, the cost of training a Cartridge can be amortized across all the queries referencing the same corpus. However, we find that the naive approach of training the Cartridge with next-token prediction on the corpus is not competitive with ICL. Instead, we propose self-study, a training recipe in which we generate synthetic conversations about the corpus and train the Cartridge with a context-distillation objective. We find that Cartridges trained with self-study replicate the functionality of ICL, while being significantly cheaper to serve. On challenging long-context benchmarks, Cartridges trained with self-study match ICL performance while using 38.6x less memory and enabling 26.4x higher throughput. Self-study also extends the model's effective context length (e.g. from 128k to 484k tokens on MTOB) and surprisingly, leads to Cartridges that can be composed at inference time without retraining.
Authors: Emmanouil Zaranis, Ant\'onio Farinhas, Saul Santos, Beatriz Canaverde, Miguel Moura Ramos, Aditya K Surikuchi, Andr\'e Viveiros, Baohao Liao, Elena Bueno-Benito, Nithin Sivakumaran, Pavlo Vasylenko, Shoubin Yu, Sonal Sannigrahi, Wafaa Mohammed, Ben Peters, Danae S\'anchez Villegas, Elias Stengel-Eskin, Giuseppe Attanasio, Jaehong Yoon, Stella Frank, Alessandro Suglia, Chrysoula Zerva, Desmond Elliott, Mariella Dimiccoli, Mohit Bansal, Oswald Lanz, Raffaella Bernardi, Raquel Fern\'andez, Sandro Pezzelle, Vlad Niculae, Andr\'e F. T. Martins
Abstract: Despite recent progress in vision-language models (VLMs), holistic understanding of long-form video content remains a significant challenge, partly due to limitations in current benchmarks. Many focus on peripheral, ``needle-in-a-haystack'' details, encouraging context-insensitive retrieval over deep comprehension. Others rely on large-scale, semi-automatically generated questions (often produced by language models themselves) that are easier for models to answer but fail to reflect genuine understanding. In this paper, we introduce MF$^2$, a new benchmark for evaluating whether models can comprehend, consolidate, and recall key narrative information from full-length movies (50-170 minutes long). MF$^2$ includes over 50 full-length, open-licensed movies, each paired with manually constructed sets of claim pairs -- one true (fact) and one plausible but false (fib), totalling over 850 pairs. These claims target core narrative elements such as character motivations and emotions, causal chains, and event order, and refer to memorable moments that humans can recall without rewatching the movie. Instead of multiple-choice formats, we adopt a binary claim evaluation protocol: for each pair, models must correctly identify both the true and false claims. This reduces biases like answer ordering and enables a more precise assessment of reasoning. Our experiments demonstrate that both open-weight and closed state-of-the-art models fall well short of human performance, underscoring the relative ease of the task for humans and their superior ability to retain and reason over critical narrative information -- an ability current VLMs lack.
Authors: Chiwoo Park, Robert Waelder, Bonggwon Kang, Benji Maruyama, Soondo Hong, Robert Gramacy
Abstract: Active learning of Gaussian process (GP) surrogates has been useful for optimizing experimental designs for physical/computer simulation experiments, and for steering data acquisition schemes in machine learning. In this paper, we develop a method for active learning of piecewise, Jump GP surrogates. Jump GPs are continuous within, but discontinuous across, regions of a design space, as required for applications spanning autonomous materials design, configuration of smart factory systems, and many others. Although our active learning heuristics are appropriated from strategies originally designed for ordinary GPs, we demonstrate that additionally accounting for model bias, as opposed to the usual model uncertainty, is essential in the Jump GP context. Toward that end, we develop an estimator for bias and variance of Jump GP models. Illustrations, and evidence of the advantage of our proposed methods, are provided on a suite of synthetic benchmarks, and real-simulation experiments of varying complexity.
Authors: Wei Huang, Yuan Cao, Haonan Wang, Xin Cao, Taiji Suzuki
Abstract: Graph neural networks (GNNs) have demonstrated remarkable capabilities in learning from graph-structured data, often outperforming traditional Multilayer Perceptrons (MLPs) in numerous graph-based tasks. Although existing works have demonstrated the benefits of graph convolution through Laplacian smoothing, expressivity or separability, there remains a lack of quantitative analysis comparing GNNs and MLPs from an optimization and generalization perspective. This study aims to address this gap by examining the role of graph convolution through feature learning theory. Using a signal-noise data model, we conduct a comparative analysis of the optimization and generalization between two-layer graph convolutional networks (GCNs) and their MLP counterparts. Our approach tracks the trajectory of signal learning and noise memorization in GNNs, characterizing their post-training generalization. We reveal that GNNs significantly prioritize signal learning, thus enhancing the regime of {low test error} over MLPs by $D^{q-2}$ times, where $D$ denotes a node's expected degree and $q$ is the power of ReLU activation function with $q>2$. This finding highlights a substantial and quantitative discrepancy between GNNs and MLPs in terms of optimization and generalization, a conclusion further supported by our empirical simulations on both synthetic and real-world datasets.
Authors: Suzan Ece Ada, Erhan Oztop, Emre Ugur
Abstract: Offline Reinforcement Learning (RL) methods leverage previous experiences to learn better policies than the behavior policy used for data collection. However, they face challenges handling distribution shifts due to the lack of online interaction during training. To this end, we propose a novel method named State Reconstruction for Diffusion Policies (SRDP) that incorporates state reconstruction feature learning in the recent class of diffusion policies to address the problem of out-of-distribution (OOD) generalization. Our method promotes learning of generalizable state representation to alleviate the distribution shift caused by OOD states. To illustrate the OOD generalization and faster convergence of SRDP, we design a novel 2D Multimodal Contextual Bandit environment and realize it on a 6-DoF real-world UR10 robot, as well as in simulation, and compare its performance with prior algorithms. In particular, we show the importance of the proposed state reconstruction via ablation studies. In addition, we assess the performance of our model on standard continuous control benchmarks (D4RL), namely the navigation of an 8-DoF ant and forward locomotion of half-cheetah, hopper, and walker2d, achieving state-of-the-art results. Finally, we demonstrate that our method can achieve 167% improvement over the competing baseline on a sparse continuous control navigation task where various regions of the state space are removed from the offline RL dataset, including the region encapsulating the goal.
Authors: Andrea Cini, Ivan Marisca, Daniele Zambon, Cesare Alippi
Abstract: Graph deep learning methods have become popular tools to process collections of correlated time series. Unlike traditional multivariate forecasting methods, graph-based predictors leverage pairwise relationships by conditioning forecasts on graphs spanning the time series collection. The conditioning takes the form of architectural inductive biases on the forecasting architecture, resulting in a family of models called spatiotemporal graph neural networks. These biases allow for training global forecasting models on large collections of time series while localizing predictions w.r.t. each element in the set (nodes) by accounting for correlations among them (edges). Recent advances in graph neural networks and deep learning for time series forecasting make the adoption of such processing framework appealing and timely. However, most studies focus on refining existing architectures by exploiting modern deep-learning practices. Conversely, foundational and methodological aspects have not been subject to systematic investigation. To fill this void, this tutorial paper aims to introduce a comprehensive methodological framework formalizing the forecasting problem and providing design principles for graph-based predictors, as well as methods to assess their performance. In addition, together with an overview of the field, we provide design guidelines and best practices, as well as an in-depth discussion of open challenges and future directions.
Authors: Qifang Zhao, Weidong Ren, Tianyu Li, Hong Liu, Xingsheng He, Xiaoxiao Xu
Abstract: We introduceGraphGPT, a novel self-supervised generative pre-trained model for graph learning based on the Graph Eulerian Transformer (GET). First, we propose GET, which combines a standard transformer encoder or decoder architecture with an innovative graph-to-sequence transformation method. This method converts graphs or sampled subgraphs into sequences of tokens representing nodes, edges, and attributes in a reversible manner using Eulerian paths. We pre-train GET using either of the two self-supervised tasks: next-token prediction (NTP) and scheduled masked-token prediction (SMTP). The pre-trained model is then fine-tuned for downstream tasks such as graph-, edge-, and node-level prediction. Despite its simplicity, GraphGPT achieves performance comparable to or surpassing state-of-the-art methods on multiple large-scale Open Graph Benchmark (OGB) datasets. It demonstrates exceptional results on the molecular property prediction dataset PCQM4Mv2 and the protein-protein interaction dataset ogbl-ppa. Notably, generative pre-training enables scaling GraphGPT to 2 billion parameters while maintaining performance gains - a breakthrough that overcomes the scalability limitations of traditional Graph Neural Networks (GNNs) and prior graph transformers (GTs). To advance research in graph foundation models and facilitate scientific discovery in chemistry, materials science, and related fields, we will release the source code (https://github.com/alibaba/graph-gpt) and pre-trained checkpoints.
Authors: Dohoon Lee, Jaehyun Park, Hyunwoo J. Kim, Kyogu Lee
Abstract: Flow and diffusion models have demonstrated strong performance and training stability across various tasks but lack two critical properties of simulation-based methods: freedom of dimensionality and adaptability to different inference trajectories. To address this limitation, we propose the Multidimensional Adaptive Coefficient (MAC), a plug-in module for flow and diffusion models that extends conventional unidimensional coefficients to multidimensional ones and enables inference trajectory-wise adaptation. MAC is trained via simulation-based feedback through adversarial refinement. Empirical results across diverse frameworks and datasets demonstrate that MAC enhances generative quality with high training efficiency. Consequently, our work offers a new perspective on inference trajectory optimality, encouraging future research to move beyond vector field design and to leverage training-efficient, simulation-based optimization.
Authors: Mengdi Wu, Xinhao Cheng, Shengyu Liu, Chunan Shi, Jianan Ji, Kit Ao, Praveen Velliengiri, Xupeng Miao, Oded Padon, Zhihao Jia
Abstract: We introduce Mirage, the first multi-level superoptimizer for tensor programs. A key idea in Mirage is $\mu$Graphs, a uniform representation of tensor programs at the kernel, thread block, and thread levels of the GPU compute hierarchy. $\mu$Graphs enable Mirage to discover novel optimizations that combine algebraic transformations, schedule transformations, and generation of new custom kernels. To navigate the large search space, Mirage introduces a pruning technique based on abstraction that significantly reduces the search space and provides a certain optimality guarantee. To ensure that the optimized $\mu$Graph is equivalent to the input program, Mirage introduces a probabilistic equivalence verification procedure with strong theoretical guarantees. Our evaluation shows that Mirage outperforms existing approaches by up to 3.3$\times$ even for DNNs that are widely used and heavily optimized. Mirage is publicly available at https://github.com/mirage-project/mirage.
Authors: Yichu Xu, Xin-Chun Li, Lan Li, De-Chuan Zhan
Abstract: The loss landscape of deep neural networks (DNNs) is commonly considered complex and wildly fluctuated. However, an interesting observation is that the loss surfaces plotted along Gaussian noise directions are almost v-basin ones with the perturbed model lying on the basin. This motivates us to rethink whether the 1D or 2D subspace could cover more complex local geometry structures, and how to mine the corresponding perturbation directions. This paper systematically and gradually categorizes the 1D curves from simple to complex, including v-basin, v-side, w-basin, w-peak, and vvv-basin curves. Notably, the latter two types are already hard to obtain via the intuitive construction of specific perturbation directions, and we need to propose proper mining algorithms to plot the corresponding 1D curves. Combining these 1D directions, various types of 2D surfaces are visualized such as the saddle surfaces and the bottom of a bottle of wine that are only shown by demo functions in previous works. Finally, we propose theoretical insights from the lens of the Hessian matrix to explain the observed several interesting phenomena.
Authors: Wen-Shu Fan, Xin-Chun Li, De-Chuan Zhan
Abstract: Knowledge Distillation (KD) could transfer the ``dark knowledge" of a well-performed yet large neural network to a weaker but lightweight one. From the view of output logits and softened probabilities, this paper goes deeper into the dark knowledge provided by teachers with different capacities. Two fundamental observations are: (1) a larger teacher tends to produce probability vectors with lower distinction among non-ground-truth classes; (2) teachers with different capacities are basically consistent in their cognition of relative class affinity. Through abundant experimental studies we verify these observations and provide in-depth empirical explanations to them. We argue that the distinctness among incorrect classes embodies the essence of dark knowledge. A larger and more accurate teacher lacks this distinctness, which hampers its teaching ability compared to a smaller teacher, ultimately leading to the peculiar phenomenon named "capacity mismatch". Building on this insight, this paper explores multiple simple yet effective ways to address capacity mismatch, achieving superior experimental results compared to previous approaches.
Authors: Jerry Yao-Chieh Hu, Maojiang Su, En-Jui Kuo, Zhao Song, Han Liu
Abstract: We study the computational limits of Low-Rank Adaptation (LoRA) for finetuning transformer-based models using fine-grained complexity theory. Our key observation is that the existence of low-rank decompositions within the gradient computation of LoRA adaptation leads to possible algorithmic speedup. This allows us to (i) identify a phase transition behavior of efficiency assuming the Strong Exponential Time Hypothesis (SETH), and (ii) prove the existence of almost linear algorithms by controlling the LoRA update computation term by term. For the former, we identify a sharp transition in the efficiency of all possible rank-$r$ LoRA update algorithms for transformers, based on specific norms resulting from the multiplications of the input sequence $X$, pretrained weights ${W^\star}$, and adapter matrices $\alpha B A/r$. Specifically, we derive a shared upper bound threshold for such norms, and show that efficient (sub-quadratic) approximation algorithms of LoRA exist only below this threshold. For the latter, we prove the existence of almost linear approximation algorithms for LoRA adaptation by utilizing the hierarchical low-rank structures of LoRA gradients and approximating the gradients with a series of chained low-rank approximations. To showcase our theory, we consider two practical scenarios: partial (e.g., only $W_V$ and $W_Q$) and full adaptations (e.g., $W_Q$, $W_V$, and $W_K$) of weights in attention heads.
Authors: Yunbei Zhang, Akshay Mehra, Shuaicheng Niu, Jihun Hamm
Abstract: Continual Test-Time Adaptation (CTTA) seeks to adapt source pre-trained models to continually changing, unseen target domains. While existing CTTA methods assume structured domain changes with uniform durations, real-world environments often exhibit dynamic patterns where domains recur with varying frequencies and durations. Current approaches, which adapt the same parameters across different domains, struggle in such dynamic conditions-they face convergence issues with brief domain exposures, risk forgetting previously learned knowledge, or misapplying it to irrelevant domains. To remedy this, we propose DPCore, a method designed for robust performance across diverse domain change patterns while ensuring computational efficiency. DPCore integrates three key components: Visual Prompt Adaptation for efficient domain alignment, a Prompt Coreset for knowledge preservation, and a Dynamic Update mechanism that intelligently adjusts existing prompts for similar domains while creating new ones for substantially different domains. Extensive experiments on four benchmarks demonstrate that DPCore consistently outperforms various CTTA methods, achieving state-of-the-art performance in both structured and dynamic settings while reducing trainable parameters by 99% and computation time by 64% compared to previous approaches.
Authors: Matthew Wicker, Philip Sosnin, Igor Shilov, Adrianna Janik, Mark N. M\"uller, Yves-Alexandre de Montjoye, Adrian Weller, Calvin Tsay
Abstract: We study private prediction where differential privacy is achieved by adding noise to the outputs of a non-private model. Existing methods rely on noise proportional to the global sensitivity of the model, often resulting in sub-optimal privacy-utility trade-offs compared to private training. We introduce a novel approach for computing dataset-specific upper bounds on prediction sensitivity by leveraging convex relaxation and bound propagation techniques. By combining these bounds with the smooth sensitivity mechanism, we significantly improve the privacy analysis of private prediction compared to global sensitivity-based approaches. Experimental results across real-world datasets in medical image classification and natural language processing demonstrate that our sensitivity bounds are can be orders of magnitude tighter than global sensitivity. Our approach provides a strong basis for the development of novel privacy preserving technologies.
Authors: Junhan Kim, Ho-young Kim, Eulrang Cho, Chungman Lee, Joonyoung Kim, Yongkweon Jeon
Abstract: Post-training quantization (PTQ) is a promising solution for deploying large language models (LLMs) on resource-constrained devices. Early methods developed for small-scale networks, such as ResNet, rely on gradient-based optimization, which becomes impractical for hyper-scale LLMs with billions of parameters. While recently proposed backpropagation-free or transformation-based methods alleviate this issue, they ignore inter-layer interactions or use the naive nearest-rounding-based quantized weight assignment to save the heavy computational cost of weight optimization. In this paper, we introduce a novel backpropagation-free PTQ algorithm that optimizes quantized weights by considering inter-layer dependencies. The key innovation is the development of attention-aware Hessian matrices that capture inter-layer interactions within the attention module. Extensive experiments demonstrate that our approach not only outperforms existing weight quantization methods but also shows good synergy with conventional methods to suppress activation outliers, leading to state-of-the-art weight-activation quantization performance. The code will be available at https://github.com/SamsungLabs/BoA.
Authors: Weihan Li, Yule Wang, Chengrui Li, Anqi Wu
Abstract: Understanding and constructing brain communications that capture dynamic communications across multiple regions is fundamental to modern system neuroscience, yet current methods struggle to find time-varying region-level communications or scale to large neural datasets with long recording durations. We present a novel framework using Markovian Gaussian Processes to learn brain communications with time-varying temporal delays from multi-region neural recordings, named Adaptive Delay Model (ADM). Our method combines Gaussian Processes with State Space Models and employs parallel scan inference algorithms, enabling efficient scaling to large datasets while identifying concurrent communication patterns that evolve over time. This time-varying approach captures how brain region interactions shift dynamically during cognitive processes. Validated on synthetic and multi-region neural recordings datasets, our approach discovers both the directionality and temporal dynamics of neural communication. This work advances our understanding of distributed neural computation and provides a scalable tool for analyzing dynamic brain networks.
Authors: Raffaele Mura, Giuseppe Floris, Luca Scionis, Giorgio Piras, Maura Pintor, Ambra Demontis, Giorgio Giacinto, Battista Biggio, Fabio Roli
Abstract: Gradient-based attacks are a primary tool to evaluate robustness of machine-learning models. However, many attacks tend to provide overly-optimistic evaluations as they use fixed loss functions, optimizers, step-size schedulers, and default hyperparameters. In this work, we tackle these limitations by proposing a parametric variation of the well-known fast minimum-norm attack algorithm, whose loss, optimizer, step-size scheduler, and hyperparameters can be dynamically adjusted. We re-evaluate 12 robust models, showing that our attack finds smaller adversarial perturbations without requiring any additional tuning. This also enables reporting adversarial robustness as a function of the perturbation budget, providing a more complete evaluation than that offered by fixed-budget attacks, while remaining efficient. We release our open-source code at https://github.com/pralab/HO-FMN.
Authors: Giacomo Spigler
Abstract: We introduce Proximal Policy Distillation (PPD), a novel policy distillation method that integrates student-driven distillation and Proximal Policy Optimization (PPO) to increase sample efficiency and to leverage the additional rewards that the student policy collects during distillation. To assess the efficacy of our method, we compare PPD with two common alternatives, student-distill and teacher-distill, over a wide range of reinforcement learning environments that include discrete actions and continuous control (ATARI, Mujoco, and Procgen). For each environment and method, we perform distillation to a set of target student neural networks that are smaller, identical (self-distillation), or larger than the teacher network. Our findings indicate that PPD improves sample efficiency and produces better student policies compared to typical policy distillation approaches. Moreover, PPD demonstrates greater robustness than alternative methods when distilling policies from imperfect demonstrations. The code for the paper is released as part of a new Python library built on top of stable-baselines3 to facilitate policy distillation: `sb3-distill'.
Authors: Prabhant Singh, Joaquin Vanschoren
Abstract: Hand-designing Neural Networks is a tedious process that requires significant expertise. Neural Architecture Search (NAS) frameworks offer a very useful and popular solution that helps to democratize AI. However, these NAS frameworks are often computationally expensive to run, which limits their applicability and accessibility. In this paper, we propose a novel transfer learning approach, capable of effectively transferring pretrained supernets based on Optimal Transport or multi-dataset pretaining. This method can be generally applied to NAS methods based on Differentiable Architecture Search (DARTS). Through extensive experiments across dozens of image classification tasks, we demonstrate that transferring pretrained supernets in this way can not only drastically speed up the supernet training which then finds optimal models (3 to 5 times faster on average), but even yield that outperform those found when running DARTS methods from scratch. We also observe positive transfer to almost all target datasets, making it very robust. Besides drastically improving the applicability of NAS methods, this also opens up new applications for continual learning and related fields.
Authors: Zifeng Ding, Yifeng Li, Yuan He, Antonio Norelli, Jingcheng Wu, Volker Tresp, Michael Bronstein, Yunpu Ma
Abstract: Learning useful representations for continuous-time dynamic graphs (CTDGs) is challenging, due to the concurrent need to span long node interaction histories and grasp nuanced temporal details. In particular, two problems emerge: (1) Encoding longer histories requires more computational resources, making it crucial for CTDG models to maintain low computational complexity to ensure efficiency; (2) Meanwhile, more powerful models are needed to identify and select the most critical temporal information within the extended context provided by longer histories. To address these problems, we propose a CTDG representation learning model named DyGMamba, originating from the popular Mamba state space model (SSM). DyGMamba first leverages a node-level SSM to encode the sequence of historical node interactions. Another time-level SSM is then employed to exploit the temporal patterns hidden in the historical graph, where its output is used to dynamically select the critical information from the interaction history. We validate DyGMamba experimentally on the dynamic link prediction task. The results show that our model achieves state-of-the-art in most cases. DyGMamba also maintains high efficiency in terms of computational resources, making it possible to capture long temporal dependencies with a limited computation budget.
Authors: Micha{\l} Wili\'nski, Mononito Goswami, Willa Potosnak, Nina \.Zukowska, Artur Dubrawski
Abstract: Time series foundation models (TSFMs) promise to be powerful tools for a wide range of applications. However, their internal representations and learned concepts are still not well understood. In this study, we investigate the structure and redundancy of representations across various TSFMs, examining the self-similarity of model layers within and across different model sizes. This analysis reveals block-like redundancy in the representations, which can be utilized for informed pruning to improve inference speed and efficiency. Additionally, we explore the concepts learned by these models - such as periodicity and trends - and how these can be manipulated through latent space steering to influence model behavior. Our experiments show that steering interventions can introduce new features, e.g., adding periodicity or trends to signals that initially lacked them. These findings underscore the value of representational analysis for optimizing models and demonstrate how conceptual steering offers new possibilities for more controlled and efficient time series analysis with TSFMs.
Authors: Patara Trirat, Wonyong Jeong, Sung Ju Hwang
Abstract: Automated machine learning (AutoML) accelerates AI development by automating tasks in the development pipeline, such as optimal model search and hyperparameter tuning. Existing AutoML systems often require technical expertise to set up complex tools, which is in general time-consuming and requires a large amount of human effort. Therefore, recent works have started exploiting large language models (LLM) to lessen such burden and increase the usability of AutoML frameworks via a natural language interface, allowing non-expert users to build their data-driven solutions. These methods, however, are usually designed only for a particular process in the AI development pipeline and do not efficiently use the inherent capacity of the LLMs. This paper proposes AutoML-Agent, a novel multi-agent framework tailored for full-pipeline AutoML, i.e., from data retrieval to model deployment. AutoML-Agent takes user's task descriptions, facilitates collaboration between specialized LLM agents, and delivers deployment-ready models. Unlike existing work, instead of devising a single plan, we introduce a retrieval-augmented planning strategy to enhance exploration to search for more optimal plans. We also decompose each plan into sub-tasks (e.g., data preprocessing and neural network design) each of which is solved by a specialized agent we build via prompting executing in parallel, making the search process more efficient. Moreover, we propose a multi-stage verification to verify executed results and guide the code generation LLM in implementing successful solutions. Extensive experiments on seven downstream tasks using fourteen datasets show that AutoML-Agent achieves a higher success rate in automating the full AutoML process, yielding systems with good performance throughout the diverse domains.
Authors: Parikshit Pareek, Abhijith Jayakumar, Kaarthik Sundar, Deepjyoti Deka, Sidhant Misra
Abstract: Constrained optimization problems arise in various engineering systems such as inventory management and power grids. Standard deep neural network (DNN) based machine learning proxies are ineffective in practical settings where labeled data is scarce and training times are limited. We propose a semi-supervised Bayesian Neural Networks (BNNs) based optimization proxy for this complex regime, wherein training commences in a sandwiched fashion, alternating between a supervised learning step for minimizing cost, and an unsupervised learning step for enforcing constraint feasibility. We show that the proposed semi-supervised BNN outperforms DNN architectures on important non-convex constrained optimization problems from energy network operations, achieving up to a tenfold reduction in expected maximum equality gap and halving the inequality gaps. Further, the BNN's ability to provide posterior samples is leveraged to construct practically meaningful probabilistic confidence bounds on performance using a limited validation data, unlike prior methods. The implementation code for this study is available at: https://github.com/kaarthiksundar/BNN-OPF/.
Authors: Zhitong Xu, Da Long, Yiming Xu, Guang Yang, Shandian Zhe, Houman Owhadi
Abstract: We introduce a novel kernel learning framework toward efficiently solving nonlinear partial differential equations (PDEs). In contrast to the state-of-the-art kernel solver that embeds differential operators within kernels, posing challenges with a large number of collocation points, our approach eliminates these operators from the kernel. We model the solution using a standard kernel interpolation form and differentiate the interpolant to compute the derivatives. Our framework obviates the need for complex Gram matrix construction between solutions and their derivatives, allowing for a straightforward implementation and scalable computation. As an instance, we allocate the collocation points on a grid and adopt a product kernel, which yields a Kronecker product structure in the interpolation. This structure enables us to avoid computing the full Gram matrix, reducing costs and scaling efficiently to a large number of collocation points. We provide a proof of the convergence and rate analysis of our method under appropriate regularity assumptions. In numerical experiments, we demonstrate the advantages of our method in solving several benchmark PDEs.
Authors: Vladimir R. Kostic, Karim Lounici, H\'el\`ene Halconruy, Timoth\'ee Devergne, Pietro Novelli, Massimiliano Pontil
Abstract: Markov processes serve as a universal model for many real-world random processes. This paper presents a data-driven approach for learning these models through the spectral decomposition of the infinitesimal generator (IG) of the Markov semigroup. The unbounded nature of IGs complicates traditional methods such as vector-valued regression and Hilbert-Schmidt operator analysis. Existing techniques, including physics-informed kernel regression, are computationally expensive and limited in scope, with no recovery guarantees for transfer operator methods when the time-lag is small. We propose a novel method that leverages the IG's resolvent, characterized by the Laplace transform of transfer operators. This approach is robust to time-lag variations, ensuring accurate eigenvalue learning even for small time-lags. Our statistical analysis applies to a broader class of Markov processes than current methods while reducing computational complexity from quadratic to linear in the state dimension. Finally, we illustrate the behaviour of our method in two experiments.
Authors: Peimeng Guan, Mark A. Davenport
Abstract: Inverse problems aim to reconstruct unseen data from corrupted or perturbed measurements. While most work focuses on improving reconstruction quality, generalization accuracy and robustness are equally important, especially for safety-critical applications. Model-based architectures (MBAs), such as loop unrolling methods, are considered more interpretable and achieve better reconstructions. Empirical evidence suggests that MBAs are more robust to perturbations than black-box solvers, but the accuracy-robustness tradeoff in MBAs remains underexplored. In this work, we propose a simple yet effective training scheme for MBAs, called SGD jittering, which injects noise iteration-wise during reconstruction. We theoretically demonstrate that SGD jittering not only generalizes better than the standard mean squared error training but is also more robust to average-case attacks. We validate SGD jittering using denoising toy examples, seismic deconvolution, and single-coil MRI reconstruction. Both SGD jittering and its SPGD extension yield cleaner reconstructions for out-of-distribution data and demonstrates enhanced robustness against adversarial attacks.
Authors: Irina Babayan, Hazhir Aliahmadi, Greg van Anders
Abstract: The broad range of neural network training techniques that invoke optimization but rely on ad hoc modification for validity suggests that optimization-based training is misguided. Shortcomings of optimization-based training are brought to particularly strong relief by the problem of overfitting, where naive optimization produces spurious outcomes. The broad success of neural networks for modelling physical processes has prompted advances that are based on inverting the direction of investigation and treating neural networks as if they were physical systems in their own right. These successes raise the question of whether broader, physical perspectives could motivate the construction of improved training algorithms. Here, we introduce simmering, a physics-based method that trains neural networks to generate weights and biases that are merely ``good enough'', but which, paradoxically, outperforms leading optimization-based approaches. Using classification and regression examples we show that simmering corrects neural networks that are overfit by Adam, and show that simmering avoids overfitting if deployed from the outset. Our results question optimization as a paradigm for neural network training, and leverage information-geometric arguments to point to the existence of classes of sufficient training algorithms that do not take optimization as their starting point.
Authors: Can Chen, Jun-Kun Wang
Abstract: Developing algorithms to differentiate between machine-generated texts and human-written texts has garnered substantial attention in recent years. Existing methods in this direction typically concern an offline setting where a dataset containing a mix of real and machine-generated texts is given upfront, and the task is to determine whether each sample in the dataset is from a large language model (LLM) or a human. However, in many practical scenarios, sources such as news websites, social media accounts, and online forums publish content in a streaming fashion. Therefore, in this online scenario, how to quickly and accurately determine whether the source is an LLM with strong statistical guarantees is crucial for these media or platforms to function effectively and prevent the spread of misinformation and other potential misuse of LLMs. To tackle the problem of online detection, we develop an algorithm based on the techniques of sequential hypothesis testing by betting that not only builds upon and complements existing offline detection techniques but also enjoys statistical guarantees, which include a controlled false positive rate and the expected time to correctly identify a source as an LLM. Experiments were conducted to demonstrate the effectiveness of our method.
Authors: Yassine Abbahaddou, Fragkiskos D. Malliaros, Johannes F. Lutzeyer, Amine Mohamed Aboussalah, Michalis Vazirgiannis
Abstract: Graph Neural Networks (GNNs) have shown great promise in tasks like node and graph classification, but they often struggle to generalize, particularly to unseen or out-of-distribution (OOD) data. These challenges are exacerbated when training data is limited in size or diversity. To address these issues, we introduce a theoretical framework using Rademacher complexity to compute a regret bound on the generalization error and then characterize the effect of data augmentation. This framework informs the design of GRATIN, an efficient graph data augmentation algorithm leveraging the capability of Gaussian Mixture Models (GMMs) to approximate any distribution. Our approach not only outperforms existing augmentation techniques in terms of generalization but also offers improved time complexity, making it highly suitable for real-world applications.
Authors: Jerry Yao-Chieh Hu, Wei-Po Wang, Ammar Gilani, Chenyang Li, Zhao Song, Han Liu
Abstract: We investigate the statistical and computational limits of prompt tuning for transformer-based foundation models. Our key contributions are prompt tuning on \emph{single-head} transformers with only a \emph{single} self-attention layer: (i) is universal, and (ii) supports efficient (even almost-linear time) algorithms under the Strong Exponential Time Hypothesis (SETH). Statistically, we prove that prompt tuning on such simplest possible transformers are universal approximators for sequence-to-sequence Lipschitz functions. In addition, we provide an exponential-in-$dL$ and -in-$(1/\epsilon)$ lower bound on the required soft-prompt tokens for prompt tuning to memorize any dataset with 1-layer, 1-head transformers. Computationally, we identify a phase transition in the efficiency of prompt tuning, determined by the norm of the \emph{soft-prompt-induced} keys and queries, and provide an upper bound criterion. Beyond this criterion, no sub-quadratic (efficient) algorithm for prompt tuning exists under SETH. Within this criterion, we showcase our theory by proving the existence of almost-linear time prompt tuning inference algorithms. These fundamental limits provide important necessary conditions for designing expressive and efficient prompt tuning methods for practitioners.
Authors: Varshita Kolipaka, Akshit Sinha, Debangan Mishra, Sumit Kumar, Arvindh Arun, Shashwat Goel, Ponnurangam Kumaraguru
Abstract: Graph Neural Networks (GNNs) are increasingly being used for a variety of ML applications on graph data. Because graph data does not follow the independently and identically distributed (i.i.d.) assumption, adversarial manipulations or incorrect data can propagate to other data points through message passing, which deteriorates the model's performance. To allow model developers to remove the adverse effects of manipulated entities from a trained GNN, we study the recently formulated problem of Corrective Unlearning. We find that current graph unlearning methods fail to unlearn the effect of manipulations even when the whole manipulated set is known. We introduce a new graph unlearning method, Cognac, which can unlearn the effect of the manipulation set even when only 5% of it is identified. It recovers most of the performance of a strong oracle with fully corrected training data, even beating retraining from scratch without the deletion set while being 8x more efficient. We hope our work assists GNN developers in mitigating harmful effects caused by issues in real-world data, post-training. Our code is publicly available at https://github.com/cognac-gnn-unlearning/corrective-unlearning-for-gnns
URLs: https://github.com/cognac-gnn-unlearning/corrective-unlearning-for-gnns
Authors: Dongjae Jeon, Dueun Kim, Albert No
Abstract: In this paper, we introduce a geometric framework to analyze memorization in diffusion models through the sharpness of the log probability density. We mathematically justify a previously proposed score-difference-based memorization metric by demonstrating its effectiveness in quantifying sharpness. Additionally, we propose a novel memorization metric that captures sharpness at the initial stage of image generation in latent diffusion models, offering early insights into potential memorization. Leveraging this metric, we develop a mitigation strategy that optimizes the initial noise of the generation process using a sharpness-aware regularization term.
Authors: Zhendong Mi, Renming Zheng, Haowen Zhong, Yue Sun, Seth Kneeland, Sayan Moitra, Ken Kutzer, Zhaozhuo Xu Shaoyi Huang
Abstract: Recent advances in agentic LLMs have demonstrated great capabilities in Verilog code generation. However, existing approaches either use LLM-assisted single-agent prompting or cooperation-only multi-agent learning, which will lead to: (i) Degeneration issue for single-agent learning: characterized by diminished error detection and correction capabilities; (ii) Error propagation in cooperation-only multi-agent learning: erroneous information from the former agent will be propagated to the latter through prompts, which can make the latter agents generate buggy code. In this paper, we propose an LLM-based coopetitive multi-agent prompting framework, in which the agents cannot collaborate with each other to form the generation pipeline, but also create a healthy competitive mechanism to improve the generating quality. Our experimental results show that the coopetitive multi-agent framework can effectively mitigate the degeneration risk and reduce the error propagation while improving code error correction capabilities, resulting in higher quality Verilog code generation. The effectiveness of our approach is validated through extensive experiments. On VerilogEval Machine and Human dataset, CoopetitiveV+GPT-4 achieves 99.2% and 99.1% pass@10 scores, respectively. While on RTLLM, CoopetitiveV+GPT-4 obtains 100% syntax and 99.9% functionality pass@5 scores.
Authors: Haoxiong Liu, Jiacheng Sun, Zhenguo Li, Andrew C Yao
Abstract: The synergy between deep learning models and traditional automation tools, such as built-in tactics of the proof assistant and off-the-shelf automated theorem provers, plays a crucial role in developing robust and efficient neural theorem provers(NTPs). However, for proof synthesis with LLMs, previous work applies automation tools either only when explicitly invoked by the model or at a single granularity level, failing to fully exploit their power. To solve this issue, we propose ProofAug, a procedure that equips LLMs with automation methods at various granularities through fine-grained structure analysis of model-generated proof proposals. ProofAug also serves as a versatile plug-and-play module that seamlessly integrates with any tree-search algorithm, enabling our construction of an efficient recursive proving (ERP) module to further enhance performance. The superiority of our method is validated on the miniF2F benchmark using the open-source deepseek-math-7b-base model and the Isabelle proof assistant. Notably, by additionally employing a mixed prompting strategy, we achieve a cumulative pass rate of 66.0% after curation of the dataset (61.9% for the original version) with 2100 queries to the model per problem (In contrast, the previous SOTA in Isabelle, Subgoal-XL, only achieves 56.1% using 16384 queries per problem). We also implement a Lean 4 version of ProofAug that can improve the pass@1 performance of Kimina-Prover-Preview-Distill-1.5B from 44.3% to 50.4% on miniF2F-test. Our code is available at https://github.com/haoxiongliu/ProofAug.
Authors: Mohammad Fatahi, Danial Sadrian Zadeh, Benyamin Ghojogh, Behzad Moshiri, Otman Basir
Abstract: Intelligent transportation systems (ITS) play a pivotal role in modern infrastructure but face security risks due to the broadcast-based nature of the in-vehicle Controller Area Network (CAN) buses. While numerous machine learning models and strategies have been proposed to detect CAN anomalies, existing approaches lack robustness evaluations and fail to comprehensively detect attacks due to shifting their focus on a subset of dominant structures of anomalies. To overcome these limitations, the current study proposes a cascade feature-level spatiotemporal fusion framework that integrates the spatial features and temporal features through a two-parameter genetic algorithm (2P-GA)-optimized cascade architecture to cover all dominant structures of anomalies. Extensive paired t-test analysis confirms that the model achieves an AUC-ROC of 0.9987, demonstrating robust anomaly detection capabilities. The Spatial Module improves the precision by approximately 4%, while the Temporal Module compensates for recall losses, ensuring high true positive rates. The proposed framework detects all attack types with 100% accuracy on the CAR-HACKING dataset, outperforming state-of-the-art methods. This study provides a validated, robust solution for real-world CAN security challenges.
Authors: Gaspard Lambrechts, Damien Ernst, Aditya Mahajan
Abstract: In reinforcement learning for partially observable environments, many successful algorithms have been developed within the asymmetric learning paradigm. This paradigm leverages additional state information available at training time for faster learning. Although the proposed learning objectives are usually theoretically sound, these methods still lack a precise theoretical justification for their potential benefits. We propose such a justification for asymmetric actor-critic algorithms with linear function approximators by adapting a finite-time convergence analysis to this setting. The resulting finite-time bound reveals that the asymmetric critic eliminates error terms arising from aliasing in the agent state.
Authors: Isha Puri, Shivchander Sudalairaj, Guangxuan Xu, Kai Xu, Akash Srivastava
Abstract: Large language models (LLMs) have achieved significant performance gains via scaling up model sizes and/or data. However, recent evidence suggests diminishing returns from such approaches, motivating scaling the computation spent at inference time. Existing inference-time scaling methods, usually with reward models, cast the task as a search problem, which tends to be vulnerable to reward hacking as a consequence of approximation errors in reward models. In this paper, we instead cast inference-time scaling as a probabilistic inference task and leverage sampling-based techniques to explore the typical set of the state distribution of a state-space model with an approximate likelihood, rather than optimize for its mode directly. We propose a novel inference-time scaling approach by adapting particle-based Monte Carlo methods to this task. Our empirical evaluation demonstrates that our methods have a 4-16x better scaling rate over our deterministic search counterparts on various challenging mathematical reasoning tasks. Using our approach, we show that Qwen2.5-Math-1.5B-Instruct can surpass GPT-4o accuracy in only 4 rollouts, while Qwen2.5-Math-7B-Instruct scales to o1 level accuracy in only 32 rollouts. Our work not only presents an effective method to inference-time scaling, but also connects the rich literature in probabilistic inference with inference-time scaling of LLMs to develop more robust algorithms in future work. Code, videos, and further information available at https://probabilistic-inference-scaling.github.io.
Authors: Jeonghoon Kim, Byeongchan Lee, Cheonbok Park, Yeontaek Oh, Beomjun Kim, Taehwan Yoo, Seongjin Shin, Dongyoon Han, Jinwoo Shin, Kang Min Yoo
Abstract: Selecting a layer normalization (LN) strategy that stabilizes training and speeds convergence in Transformers remains difficult, even for today's large language models (LLM). We present a comprehensive analytical foundation for understanding how different LN strategies influence training dynamics in large-scale Transformers. Until recently, Pre-LN and Post-LN have long dominated practices despite their limitations in large-scale training. However, several open-source models have recently begun silently adopting a third strategy without much explanation. This strategy places normalization layer peripherally around sublayers, a design we term Peri-LN. While Peri-LN has demonstrated promising performance, its precise mechanisms and benefits remain almost unexplored. Our in-depth analysis delineates the distinct behaviors of LN strategies, showing how each placement shapes activation variance and gradient propagation. To validate our theoretical insight, we conduct extensive experiments on Transformers up to $3.2$B parameters, showing that Peri-LN consistently achieves more balanced variance growth, steadier gradient flow, and convergence stability. Our results suggest that Peri-LN warrants broader consideration for large-scale Transformer architectures, providing renewed insights into the optimal placement of LN.
Authors: Damien Berriaud, Roger Wattenhofer
Abstract: We are given a set of elements in a metric space. The distribution of the elements is arbitrary, possibly adversarial. Can we weigh the elements in a way that is resistant to such (adversarial) manipulations? This problem arises in various contexts. For instance, the elements could represent data points, requiring robust domain adaptation. Alternatively, they might represent tasks to be aggregated into a benchmark; or questions about personal political opinions in voting advice applications. This article introduces a theoretical framework for dealing with such problems. We propose clone-proof weighting functions as a solution concept. These functions distribute importance across elements of a set such that similar objects (``clones'') share (some of) their weights, thus avoiding a potential bias introduced by their multiplicity. Our framework extends the maximum uncertainty principle to accommodate general metric spaces and includes a set of axioms -- symmetry, continuity, and clone-proofness -- that guide the construction of weighting functions. Finally, we address the existence of weighting functions satisfying our axioms in the significant case of Euclidean spaces and propose a general method for their construction.
Authors: Matthew Smart, Alberto Bietti, Anirvan M. Sengupta
Abstract: We introduce in-context denoising, a task that refines the connection between attention-based architectures and dense associative memory (DAM) networks, also known as modern Hopfield networks. Using a Bayesian framework, we show theoretically and empirically that certain restricted denoising problems can be solved optimally even by a single-layer transformer. We demonstrate that a trained attention layer processes each denoising prompt by performing a single gradient descent update on a context-aware DAM energy landscape, where context tokens serve as associative memories and the query token acts as an initial state. This one-step update yields better solutions than exact retrieval of either a context token or a spurious local minimum, providing a concrete example of DAM networks extending beyond the standard retrieval paradigm. Overall, this work solidifies the link between associative memory and attention mechanisms first identified by Ramsauer et al., and demonstrates the relevance of associative memory models in the study of in-context learning.
Authors: Akash Kumar
Abstract: The success of deep networks is crucially attributed to their ability to capture latent features within a representation space. In this work, we investigate whether the underlying learned features of a model can be efficiently retrieved through feedback from an agent, such as a large language model (LLM), in the form of relative \textit{triplet comparisons}. These features may represent various constructs, including dictionaries in LLMs or a covariance matrix of Mahalanobis distances. We analyze the feedback complexity associated with learning a feature matrix in sparse settings. Our results establish tight bounds when the agent is permitted to construct activations and demonstrate strong upper bounds in sparse scenarios when the agent's feedback is limited to distributional information. We validate our theoretical findings through experiments on two distinct applications: feature recovery from Recursive Feature Machines and dictionary extraction from sparse autoencoders trained on Large Language Models.
Authors: Hui Shen, Jingxuan Zhang, Boning Xiong, Rui Hu, Shoufa Chen, Zhongwei Wan, Xin Wang, Yu Zhang, Zixuan Gong, Guangyin Bao, Chaofan Tao, Yongfeng Huang, Ye Yuan, Mi Zhang
Abstract: Diffusion models have emerged as powerful generative models capable of producing high-quality contents such as images, videos, and audio, demonstrating their potential to revolutionize digital content creation. However, these capabilities come at the cost of their significant computational resources and lengthy generation time, underscoring the critical need to develop efficient techniques for practical deployment. In this survey, we provide a systematic and comprehensive review of research on efficient diffusion models. We organize the literature in a taxonomy consisting of three main categories, covering distinct yet interconnected efficient diffusion model topics from algorithm-level, system-level, and framework perspective, respectively. We have also created a GitHub repository where we organize the papers featured in this survey at https://github.com/AIoT-MLSys-Lab/Efficient-Diffusion-Model-Survey. We hope our survey can serve as a valuable resource to help researchers and practitioners gain a systematic understanding of efficient diffusion model research and inspire them to contribute to this important and exciting field.
URLs: https://github.com/AIoT-MLSys-Lab/Efficient-Diffusion-Model-Survey.
Authors: Thomas Pethick, Wanyun Xie, Kimon Antonakopoulos, Zhenyu Zhu, Antonio Silveti-Falls, Volkan Cevher
Abstract: In this work, we study optimization methods that leverage the linear minimization oracle (LMO) over a norm-ball. We propose a new stochastic family of algorithms that uses the LMO to adapt to the geometry of the problem and, perhaps surprisingly, show that they can be applied to unconstrained problems. The resulting update rule unifies several existing optimization methods under a single framework. Furthermore, we propose an explicit choice of norm for deep architectures, which, as a side benefit, leads to the transferability of hyperparameters across model sizes. Experimentally, we demonstrate significant speedups on nanoGPT training using our algorithm, Scion, without any reliance on Adam. The proposed method is memory-efficient, requiring only one set of model weights and one set of gradients, which can be stored in half-precision. The code is available at https://github.com/LIONS-EPFL/scion .
Authors: Quan Wei, Chung-Yiu Yau, Hoi-To Wai, Yang Katie Zhao, Dongyeop Kang, Youngsuk Park, Mingyi Hong
Abstract: Supervised fine-tuning is a standard method for adapting pre-trained large language models (LLMs) to downstream tasks. Quantization has been recently studied as a post-training technique for efficient LLM deployment. To obtain quantized fine-tuned LLMs, conventional pipelines would first fine-tune the pre-trained models, followed by post-training quantization. This often yields suboptimal performance as it fails to leverage the synergy between fine-tuning and quantization. To effectively realize low-bit quantization of weights, activations and KV caches in LLMs, we propose an algorithm named Rotated Straight-Through-Estimator (RoSTE), which combines quantization-aware supervised fine-tuning (QA-SFT) with an adaptive rotation strategy that identifies an effective rotation configuration to reduce activation outliers. We provide theoretical insights on RoSTE by analyzing its prediction error when applied to an overparameterized least square quantized training problem. Our findings reveal that the prediction error is directly proportional to the quantization error of the converged weights, which can be effectively managed through an optimized rotation configuration. Experiments on Pythia, Qwen and Llama models of different sizes demonstrate the effectiveness of RoSTE. Compared to existing post-SFT quantization baselines, our method consistently achieves superior performances across various tasks and different LLM architectures. Our code is available at https://github.com/OptimAI-Lab/RoSTE.
Authors: Andrea Cini, Alexander Jenkins, Danilo Mandic, Cesare Alippi, Filippo Maria Bianchi
Abstract: We address the problem of uncertainty quantification in time series forecasting by exploiting observations at correlated sequences. Relational deep learning methods leveraging graph representations are among the most effective tools for obtaining point estimates from spatiotemporal data and correlated time series. However, the problem of exploiting relational structures to estimate the uncertainty of such predictions has been largely overlooked in the same context. To this end, we propose a novel distribution-free approach based on the conformal prediction framework and quantile regression. Despite the recent applications of conformal prediction to sequential data, existing methods operate independently on each target time series and do not account for relationships among them when constructing the prediction interval. We fill this void by introducing a novel conformal prediction method based on graph deep learning operators. Our approach, named Conformal Relational Prediction (CoRel), does not require the relational structure (graph) to be known a priori and can be applied on top of any pre-trained predictor. Additionally, CoRel includes an adaptive component to handle non-exchangeable data and changes in the input time series. Our approach provides accurate coverage and achieves state-of-the-art uncertainty quantification in relevant benchmarks.
Authors: Jiachang Liu, Soroosh Shafiee, Andrea Lodi
Abstract: This paper investigates the problem of certifying optimality for sparse generalized linear models (GLMs), where sparsity is enforced through an $\ell_0$ cardinality constraint. While branch-and-bound (BnB) frameworks can certify optimality by pruning nodes using dual bounds, existing methods for computing these bounds are either computationally intensive or exhibit slow convergence, limiting their scalability to large-scale problems. To address this challenge, we propose a first-order proximal gradient algorithm designed to solve the perspective relaxation of the problem within a BnB framework. Specifically, we formulate the relaxed problem as a composite optimization problem and demonstrate that the proximal operator of the non-smooth component can be computed exactly in log-linear time complexity, eliminating the need to solve a computationally expensive second-order cone program. Furthermore, we introduce a simple restart strategy that enhances convergence speed while maintaining low per-iteration complexity. Extensive experiments on synthetic and real-world datasets show that our approach significantly accelerates dual bound computations and is highly effective in providing optimality certificates for large-scale problems.
Authors: Xiaoyi Dong, Jian Cheng, Xi Sheryl Zhang
Abstract: The Soft Actor-Critic (SAC) algorithm with a Gaussian policy has become a mainstream implementation for realizing the Maximum Entropy Reinforcement Learning (MaxEnt RL) objective, which incorporates entropy maximization to encourage exploration and enhance policy robustness. While the Gaussian policy performs well on simpler tasks, its exploration capacity and potential performance in complex multi-goal RL environments are limited by its inherent unimodality. In this paper, we employ the diffusion model, a powerful generative model capable of capturing complex multimodal distributions, as the policy representation to fulfill the MaxEnt RL objective, developing a method named MaxEnt RL with Diffusion Policy (MaxEntDP). Our method enables efficient exploration and brings the policy closer to the optimal MaxEnt policy. Experimental results on Mujoco benchmarks show that MaxEntDP outperforms the Gaussian policy and other generative models within the MaxEnt RL framework, and performs comparably to other state-of-the-art diffusion-based online RL algorithms. Our code is available at https://github.com/diffusionyes/MaxEntDP.
Authors: Prasanna Mayilvahanan, Thadd\"aus Wiedemer, Sayak Mallick, Matthias Bethge, Wieland Brendel
Abstract: Scaling laws guide the development of large language models (LLMs) by offering estimates for the optimal balance of model size, tokens, and compute. More recently, loss-to-loss scaling laws that relate losses across pretraining datasets and downstream tasks have emerged as a powerful tool for understanding and improving LLM performance. In this work, we investigate which factors most strongly influence loss-to-loss scaling. Our experiments reveal that the pretraining data and tokenizer determine the scaling trend. In contrast, model size, optimization hyperparameters, and even significant architectural differences, such as between transformer-based models like Llama and state-space models like Mamba, have limited impact. Consequently, practitioners should carefully curate suitable pretraining datasets for optimal downstream performance, while architectures and other settings can be freely optimized for training efficiency.
Authors: Mattia Miotto, Lorenzo Monacelli
Abstract: Generative artificial intelligence revolutionized society. Current models are trained by minimizing the distance between the produced data and the training set. Consequently, development is plateauing as they are intrinsically data-hungry and challenging to direct during the generative process. To overcome these limitations, we introduce a paradigm shift through a framework where we do not fit the training set but find the most informative yet least noisy representation of the data simultaneously minimizing the entropy to reduce noise and maximizing it to remain unbiased via adversary training. The result is a general physics-driven model, which is data-efficient and flexible, permitting to control and influence the generative process. Benchmarking shows that our approach outperforms variational autoencoders. We demonstrate the methods effectiveness in generating images, even with limited training data, and its unprecedented capability to customize the generation process a posteriori without any fine-tuning or retraining
Authors: Nico Pelleriti, Max Zimmer, Elias Wirth, Sebastian Pokutta
Abstract: Deep neural networks have reshaped modern machine learning by learning powerful latent representations that often align with the manifold hypothesis: high-dimensional data lie on lower-dimensional manifolds. In this paper, we establish a connection between manifold learning and computational algebra by demonstrating how vanishing ideals can characterize the latent manifolds of deep networks. To that end, we propose a new neural architecture that (i) truncates a pretrained network at an intermediate layer, (ii) approximates each class manifold via polynomial generators of the vanishing ideal, and (iii) transforms the resulting latent space into linearly separable features through a single polynomial layer. The resulting models have significantly fewer layers than their pretrained baselines, while maintaining comparable accuracy, achieving higher throughput, and utilizing fewer parameters. Furthermore, drawing on spectral complexity analysis, we derive sharper theoretical guarantees for generalization, showing that our approach can in principle offer tighter bounds than standard deep networks. Numerical experiments confirm the effectiveness and efficiency of the proposed approach.
Authors: Alireza Kazemipour, Simone Parisi, Matthew E. Taylor, Michael Bowling
Abstract: A tenet of reinforcement learning is that the agent always observes rewards. However, this is not true in many realistic settings, e.g., a human observer may not always be available to provide rewards, sensors may be limited or malfunctioning, or rewards may be inaccessible during deployment. Monitored Markov decision processes (Mon-MDPs) have recently been proposed to model such settings. However, existing Mon-MDP algorithms have several limitations: they do not fully exploit the problem structure, cannot leverage a known monitor, lack worst-case guarantees for 'unsolvable' Mon-MDPs without specific initialization, and offer only asymptotic convergence proofs. This paper makes three contributions. First, we introduce a model-based algorithm for Mon-MDPs that addresses these shortcomings. The algorithm employs two instances of model-based interval estimation: one to ensure that observable rewards are reliably captured, and another to learn the minimax-optimal policy. Second, we empirically demonstrate the advantages. We show faster convergence than prior algorithms in over four dozen benchmarks, and even more dramatic improvement when the monitoring process is known. Third, we present the first finite-sample bound on performance. We show convergence to a minimax-optimal policy even when some rewards are never observable.
Authors: Jintao Zhang, Chendong Xiang, Haofeng Huang, Jia Wei, Haocheng Xi, Jun Zhu, Jianfei Chen
Abstract: An efficient attention implementation is essential for large models due to its quadratic time complexity. Fortunately, attention commonly exhibits sparsity, i.e., many values in the attention map are near zero, allowing for the omission of corresponding computations. Many studies have utilized the sparse pattern to accelerate attention. However, most existing works focus on optimizing attention within specific models by exploiting certain sparse patterns of the attention map. A universal sparse attention that guarantees both the speedup and end-to-end performance of diverse models remains elusive. In this paper, we propose SpargeAttn, a universal sparse and quantized attention for any model. Our method uses a two-stage online filter: in the first stage, we rapidly and accurately predict the attention map, enabling the skip of some matrix multiplications in attention. In the second stage, we design an online softmax-aware filter that incurs no extra overhead and further skips some matrix multiplications. Experiments show that our method significantly accelerates diverse models, including language, image, and video generation, without sacrificing end-to-end metrics. The codes are available at https://github.com/thu-ml/SpargeAttn.
Authors: Lucy Farnik, Tim Lawson, Conor Houghton, Laurence Aitchison
Abstract: Sparse autoencoders (SAEs) have been successfully used to discover sparse and human-interpretable representations of the latent activations of LLMs. However, we would ultimately like to understand the computations performed by LLMs and not just their representations. The extent to which SAEs can help us understand computations is unclear because they are not designed to "sparsify" computations in any sense, only latent activations. To solve this, we propose Jacobian SAEs (JSAEs), which yield not only sparsity in the input and output activations of a given model component but also sparsity in the computation (formally, the Jacobian) connecting them. With a na\"ive implementation, the Jacobians in LLMs would be computationally intractable due to their size. One key technical contribution is thus finding an efficient way of computing Jacobians in this setup. We find that JSAEs extract a relatively large degree of computational sparsity while preserving downstream LLM performance approximately as well as traditional SAEs. We also show that Jacobians are a reasonable proxy for computational sparsity because MLPs are approximately linear when rewritten in the JSAE basis. Lastly, we show that JSAEs achieve a greater degree of computational sparsity on pre-trained LLMs than on the equivalent randomized LLM. This shows that the sparsity of the computational graph appears to be a property that LLMs learn through training, and suggests that JSAEs might be more suitable for understanding learned transformer computations than standard SAEs.
Authors: Wei Liu, Tao Zhang, Chenhui Lin, Kaiwen Li, Rui Wang
Abstract: Independent microgrids are crucial for supplying electricity by combining distributed energy resources and loads in scenarios like isolated islands and field combat. Fast and accurate assessments of microgrid vulnerability against intentional attacks or natural disasters are essential for effective risk prevention and design optimization. However, conventional Monte Carlo simulation (MCS) methods are computationally expensive and time-consuming, while existing machine learning-based approaches often lack accuracy and explainability. To address these challenges, this study proposes a fast and explainable vulnerability assessment framework that integrates MCS with a graph attention network enhanced by self-attention pooling (GAT-S). MCS generates training data, while the GAT-S model learns the structural and electrical characteristics of the microgrid and further assesses its vulnerability intelligently. The GAT-S improves explainability and computational efficiency by dynamically assigning attention weights to critical nodes. Comprehensive experimental evaluations across various microgrid configurations demonstrate that the proposed framework provides accurate vulnerability assessments, achieving a mean squared error as low as 0.001, real-time responsiveness within 1 second, and delivering explainable results.
Authors: Jintao Zhang, Guoliang Li, Jinyang Su
Abstract: Retrieval-augmented generation (RAG) has demonstrated significant proficiency in conducting question-answering (QA) tasks within a specified corpus. Nonetheless, numerous failure instances of RAG in QA still exist. These failures are not solely attributable to the limitations of Large Language Models (LLMs); instead, they predominantly arise from the retrieval of inaccurate information for LLMs due to two limitations: (1) Current RAG methods segment the corpus without considering semantics, making it difficult to find relevant context due to impaired correlation between questions and the segments. (2) There is a trade-off between missing essential context with fewer context retrieved and getting irrelevant context with more context retrieved. In this paper, we introduce a RAG framework (SAGE), to overcome these limitations. First, to address the segmentation issue without considering semantics, we propose to train a semantic segmentation model. This model is trained to segment the corpus into semantically complete chunks. Second, to ensure that only the most relevant chunks are retrieved while the irrelevant ones are ignored, we design a chunk selection algorithm to dynamically select chunks based on the decreasing speed of the relevance score, leading to a more relevant selection. Third, to further ensure the precision of the retrieved chunks, we propose letting LLMs assess whether retrieved chunks are excessive or lacking and then adjust the amount of context accordingly. Experiments show that SAGE outperforms baselines by 61.25% in the quality of QA on average. Moreover, by avoiding retrieving noisy context, SAGE lowers the cost of the tokens consumed in LLM inference and achieves a 49.41% enhancement in cost efficiency on average. Additionally, our work offers valuable insights for boosting RAG.
Authors: Jiacheng Zhang, Benjamin I. P. Rubinstein, Jingfeng Zhang, Feng Liu
Abstract: Statistical adversarial data detection (SADD) detects whether an upcoming batch contains adversarial examples (AEs) by measuring the distributional discrepancies between clean examples (CEs) and AEs. In this paper, we explore the strength of SADD-based methods by theoretically showing that minimizing distributional discrepancy can help reduce the expected loss on AEs. Despite these advantages, SADD-based methods have a potential limitation: they discard inputs that are detected as AEs, leading to the loss of useful information within those inputs. To address this limitation, we propose a two-pronged adversarial defense method, named Distributional-discrepancy-based Adversarial Defense (DAD). In the training phase, DAD first optimizes the test power of the maximum mean discrepancy (MMD) to derive MMD-OPT, which is a stone that kills two birds. MMD-OPT first serves as a guiding signal to minimize the distributional discrepancy between CEs and AEs to train a denoiser. Then, it serves as a discriminator to differentiate CEs and AEs during inference. Overall, in the inference stage, DAD consists of a two-pronged process: (1) directly feeding the detected CEs into the classifier, and (2) removing noise from the detected AEs by the distributional-discrepancy-based denoiser. Extensive experiments show that DAD outperforms current state-of-the-art (SOTA) defense methods by simultaneously improving clean and robust accuracy on CIFAR-10 and ImageNet-1K against adaptive white-box attacks. Codes are publicly available at: https://github.com/tmlr-group/DAD.
Authors: Peter Halmos, Julian Gold, Xinhao Liu, Benjamin J. Raphael
Abstract: Optimal transport (OT) has enjoyed great success in machine learning as a principled way to align datasets via a least-cost correspondence, driven in large part by the runtime efficiency of the Sinkhorn algorithm (Cuturi, 2013). However, Sinkhorn has quadratic space complexity in the number of points, limiting scalability to larger datasets. Low-rank OT achieves linear-space complexity, but by definition, cannot compute a one-to-one correspondence between points. When the optimal transport problem is an assignment problem between datasets then an optimal mapping, known as the Monge map, is guaranteed to be a bijection. In this setting, we show that the factors of an optimal low-rank coupling co-cluster each point with its image under the Monge map. We leverage this invariant to derive an algorithm, Hierarchical Refinement (HiRef), that dynamically constructs a multiscale partition of each dataset using low-rank OT subproblems, culminating in a bijective coupling. Hierarchical Refinement uses linear space and has log-linear runtime, retaining the space advantage of low-rank OT while overcoming its limited resolution. We demonstrate the advantages of Hierarchical Refinement on several datasets, including ones containing over a million points, scaling full-rank OT to problems previously beyond Sinkhorn's reach.
Authors: Yixiang Sun, Haotian Fu, Michael Littman, George Konidaris
Abstract: We propose DRAGO, a novel approach for continual model-based reinforcement learning aimed at improving the incremental development of world models across a sequence of tasks that differ in their reward functions but not the state space or dynamics. DRAGO comprises two key components: Synthetic Experience Rehearsal, which leverages generative models to create synthetic experiences from past tasks, allowing the agent to reinforce previously learned dynamics without storing data, and Regaining Memories Through Exploration, which introduces an intrinsic reward mechanism to guide the agent toward revisiting relevant states from prior tasks. Together, these components enable the agent to maintain a comprehensive and continually developing world model, facilitating more effective learning and adaptation across diverse environments. Empirical evaluations demonstrate that DRAGO is able to preserve knowledge across tasks, achieving superior performance in various continual learning scenarios.
Authors: Toby Boyne, Jose Pablo Folch, Robert M Lee, Behrang Shafei, Ruth Misener
Abstract: We perform Bayesian optimization using a Gaussian process perspective on Bayesian Additive Regression Trees (BART). Our BART Kernel (BARK) uses tree agreement to define a posterior over piecewise-constant functions, and we explore the space of tree kernels using a Markov chain Monte Carlo approach. Where BART only samples functions, the resulting BARK model obtains samples of Gaussian processes defining distributions over functions, which allow us to build acquisition functions for Bayesian optimization. Our tree-based approach enables global optimization over the surrogate, even for mixed-feature spaces. Moreover, where many previous tree-based kernels provide uncertainty quantification over function values, our sampling scheme captures uncertainty over the tree structure itself. Our experiments show the strong performance of BARK on both synthetic and applied benchmarks, due to the combination of our fully Bayesian surrogate and the optimization procedure.
Authors: Dong Shu, Xuansheng Wu, Haiyan Zhao, Daking Rai, Ziyu Yao, Ninghao Liu, Mengnan Du
Abstract: Large Language Models (LLMs) have transformed natural language processing, yet their internal mechanisms remain largely opaque. Recently, mechanistic interpretability has attracted significant attention from the research community as a means to understand the inner workings of LLMs. Among various mechanistic interpretability approaches, Sparse Autoencoders (SAEs) have emerged as a promising method due to their ability to disentangle the complex, superimposed features within LLMs into more interpretable components. This paper presents a comprehensive survey of SAEs for interpreting and understanding the internal workings of LLMs. Our major contributions include: (1) exploring the technical framework of SAEs, covering basic architecture, design improvements, and effective training strategies; (2) examining different approaches to explaining SAE features, categorized into input-based and output-based explanation methods; (3) discussing evaluation methods for assessing SAE performance, covering both structural and functional metrics; and (4) investigating real-world applications of SAEs in understanding and manipulating LLM behaviors.
Authors: Abir Harrasse, Philip Quirke, Clement Neo, Dhruv Nathawani, Luke Marks, Amir Abdullah
Abstract: Mechanistic interpretability research faces a gap between analyzing simple circuits in toy tasks and discovering features in large models. To bridge this gap, we propose text-to-SQL generation as an ideal task to study, as it combines the formal structure of toy tasks with real-world complexity. We introduce TinySQL, a synthetic dataset, progressing from basic to advanced SQL operations, and train models ranging from 33M to 1B parameters to establish a comprehensive testbed for interpretability. We apply multiple complementary interpretability techniques, including Edge Attribution Patching and Sparse Autoencoders, to identify minimal circuits and components supporting SQL generation. We compare circuits for different SQL subskills, evaluating their minimality, reliability, and identifiability. Finally, we conduct a layerwise logit lens analysis to reveal how models compose SQL queries across layers: from intent recognition to schema resolution to structured generation. Our work provides a robust framework for probing and comparing interpretability methods in a structured, progressively complex setting.
Authors: Chuqin Geng, Ziyu Zhao, Zhaoyue Wang, Haolin Ye, Xujie Si
Abstract: Graph neural networks (GNNs) operate over both input feature spaces and combinatorial graph structures, making it challenging to understand the rationale behind their predictions. As GNNs gain widespread popularity and demonstrate success across various domains, such as drug discovery, studying their interpretability has become a critical task. To address this, many explainability methods have been proposed, with recent efforts shifting from instance-specific explanations to global concept-based explainability. However, these approaches face several limitations, such as relying on predefined concepts and explaining only a limited set of patterns. To address this, we propose a novel framework, LOGICXGNN, for extracting interpretable logic rules from GNNs. LOGICXGNN is model-agnostic, efficient, and data-driven, eliminating the need for predefined concepts. More importantly, it can serve as a rule-based classifier and even outperform the original neural models. Its interpretability facilitates knowledge discovery, as demonstrated by its ability to extract detailed and accurate chemistry knowledge that is often overlooked by existing methods. Another key advantage of LOGICXGNN is its ability to generate new graph instances in a controlled and transparent manner, offering significant potential for applications such as drug design. We empirically demonstrate these merits through experiments on real-world datasets such as MUTAG and BBBP.
Authors: Jeffrey Li, Mohammadreza Armandpour, Iman Mirzadeh, Sachin Mehta, Vaishaal Shankar, Raviteja Vemulapalli, Samy Bengio, Oncel Tuzel, Mehrdad Farajtabar, Hadi Pouransari, Fartash Faghri
Abstract: Large Language Models (LLMs) trained on historical web data inevitably become outdated. We investigate evaluation strategies and update methods for LLMs as new data becomes available. We introduce a web-scale dataset for time-continual pretraining of LLMs derived from 114 dumps of Common Crawl (CC) - orders of magnitude larger than previous continual language modeling benchmarks. We also design time-stratified evaluations across both general CC data and specific domains (Wikipedia, StackExchange, and code documentation) to assess how well various continual learning methods adapt to new data while retaining past knowledge. Our findings demonstrate that, on general CC data, autoregressive meta-schedules combined with a fixed-ratio replay of older data can achieve comparable held-out loss to re-training from scratch, while requiring significantly less computation (2.6x). However, the optimal balance between incorporating new data and replaying old data differs as replay is crucial to avoid forgetting on generic web data but less so on specific domains.
Authors: Jiztom Kavalakkatt Francis, Matthew J Darr
Abstract: This paper introduces a novel framework that accelerates the discovery of actionable relationships in high-dimensional temporal data by integrating machine learning (ML), explainable AI (XAI), and natural language processing (NLP) to enhance data quality and streamline workflows. Traditional methods often fail to recognize complex temporal relationships, leading to noisy, redundant, or biased datasets. Our approach combines ML-driven pruning to identify and mitigate low-quality samples, XAI-based interpretability to validate critical feature interactions, and NLP for future contextual validation, reducing the time required to uncover actionable insights by 40-60%. Evaluated on real-world agricultural and synthetic datasets, the framework significantly improves performance metrics (e.g., MSE, R2, MAE) and computational efficiency, with hardware-agnostic scalability across diverse platforms. While long-term real-world impacts (e.g., cost savings, sustainability gains) are pending, this methodology provides an immediate pathway to accelerate data-centric AI in dynamic domains like agriculture and energy, enabling faster iteration cycles for domain experts.
Authors: Beilong Tang, Bang Zeng, Ming Li
Abstract: We propose LauraTSE, an Auto-Regressive Decoder-Only Language Model for Target Speaker Extraction built upon the LauraGPT backbone. LauraTSE employs a small-scale auto-regressive decoder-only language model that generates the initial layers of the target speech's discrete codec representations from the continuous embeddings of both the mixture and reference speech. These outputs serve as coarse-grained predictions. To refine them, a one-step encoder-only language model reconstructs the full codec representation by integrating information from both the mixture and the reference speech, adding fine-grained details. Our approach achieves superior or comparable performance to existing TSE models. Additionally, we conduct ablation studies to investigate the data scalability and the contribution of the encoder-only model.
Authors: Luca Schmid, Charlotte Muth, Laurent Schmalen
Abstract: We address the problem of uncertainty propagation in the discrete Fourier transform by modeling the fast Fourier transform as a factor graph. Building on this representation, we propose an efficient framework for approximate Bayesian inference using belief propagation (BP) and expectation propagation, extending its applicability beyond Gaussian assumptions. By leveraging an appropriate BP message representation and a suitable schedule, our method achieves stable convergence with accurate mean and variance estimates. Numerical experiments in representative scenarios from communications demonstrate the practical potential of the proposed framework for uncertainty-aware inference in probabilistic systems operating across both time and frequency domain.
Authors: Lukas Rauch, Ren\'e Heinrich, Ilyass Moummad, Alexis Joly, Bernhard Sick, Christoph Scholz
Abstract: Masked Autoencoders (MAEs) have shown competitive results in audio classification by learning rich semantic representations through an efficient self-supervised reconstruction task. However, general-purpose models fail to generalize well when applied directly to fine-grained audio domains. Specifically, bird-sound classification requires distinguishing subtle inter-species differences and managing high intra-species acoustic variability, thereby revealing the performance limitations of general-domain Audio-MAE models. This work demonstrates that bridging this domain gap requires more than domain-specific pretraining data; adapting the entire training pipeline is crucial. We systematically revisit and adapt the pretraining recipe, fine-tuning methods, and frozen feature utilization to bird sounds using BirdSet, a large-scale bioacoustic dataset comparable to AudioSet. Our resulting Bird-MAE achieves new state-of-the-art results in BirdSet's multi-label classification benchmark. Additionally, we introduce the parameter-efficient prototypical probing, enhancing the utility of frozen MAE representations and closely approaching fine-tuning performance in low-resource settings. Bird-MAE's prototypical probes outperform linear probing by up to 37%$_\text{p}$ in MAP and narrow the gap to fine-tuning to approximately 3.3%$_\text{p}$ on average across BirdSet downstream tasks. Bird-MAE also demonstrates robust few-shot capabilities with prototypical probing in our newly established few-shot benchmark on BirdSet, highlighting the potential of tailored self-supervised learning pipelines for fine-grained audio domains.
Authors: Yixuan Even Xu, Yash Savani, Fei Fang, Zico Kolter
Abstract: Reinforcement learning with verifiable rewards (RLVR) has emerged as a powerful paradigm for enhancing reasoning capabilities in large language models. However, it is constrained by a fundamental asymmetry in computation and memory requirements: rollout generation is embarrassingly parallel and memory-light, whereas policy updates are communication-heavy and memory-intensive. To address this, we introduce PODS (Policy Optimization with Down-Sampling). PODS produces numerous rollouts in parallel, then trains on only an informative subset, preserving learning signals while slashing update cost. We instantiate PODS with max-variance down-sampling, a principled criterion that maximises reward diversity and show it admits an $O(n\log n)$ solution. Empirically, coupling PODS with Group Relative Policy Optimization (GRPO) achieves superior performance over standard GRPO across different reasoning benchmarks and hardware environments.
Authors: Xinye Chen
Abstract: This paper presents a novel reinforcement learning (RL) framework for dynamically optimizing numerical precision in the preconditioned conjugate gradient (CG) method. By modeling precision selection as a Markov Decision Process (MDP), we employ Q-learning to adaptively assign precision levels to key operations, striking an optimal balance between computational efficiency and numerical accuracy, while ensuring stability through double-precision scalar computations and residual computing. In practice, the algorithm is trained on a set of data and subsequently performs inference for precision selection on out-of-sample data, without requiring re-analysis or retraining for new datasets. This enables the method to adapt seamlessly to new problem instances without the computational overhead of recalibration. Our results demonstrate the effectiveness of RL in enhancing solver's performance, marking the first application of RL to mixed-precision numerical methods. The findings highlight the approach's practical advantages, robustness, and scalability, providing valuable insights into its integration with iterative solvers and paving the way for AI-driven advancements in scientific computing.
Authors: Daniel Eftekhari, Vardan Papyan
Abstract: The normal distribution plays a central role in information theory - it is at the same time the best-case signal and worst-case noise distribution, has the greatest representational capacity of any distribution, and offers an equivalence between uncorrelatedness and independence for joint distributions. Accounting for the mean and variance of activations throughout the layers of deep neural networks has had a significant effect on facilitating their effective training, but seldom has a prescription for precisely what distribution these activations should take, and how this might be achieved, been offered. Motivated by the information-theoretic properties of the normal distribution, we address this question and concurrently present normality normalization: a novel normalization layer which encourages normality in the feature representations of neural networks using the power transform and employs additive Gaussian noise during training. Our experiments comprehensively demonstrate the effectiveness of normality normalization, in regards to its generalization performance on an array of widely used model and dataset combinations, its strong performance across various common factors of variation such as model width, depth, and training minibatch size, its suitability for usage wherever existing normalization layers are conventionally used, and as a means to improving model robustness to random perturbations.
Authors: Jingren Liu, Zhong Ji, Xiangyu Chen
Abstract: While diffusion models have achieved remarkable success in static data generation, their deployment in streaming or continual learning (CL) scenarios faces a major challenge: catastrophic forgetting (CF), where newly acquired generative capabilities overwrite previously learned ones. To systematically address this, we introduce a formal Continual Diffusion Generation (CDG) paradigm that characterizes and redefines CL in the context of generative diffusion models. Prior efforts often adapt heuristic strategies from continual classification tasks but lack alignment with the underlying diffusion process. In this work, we develop the first theoretical framework for CDG by analyzing cross-task dynamics in diffusion-based generative modeling. Our analysis reveals that the retention and stability of generative knowledge across tasks are governed by three key consistency criteria: inter-task knowledge consistency (IKC), unconditional knowledge consistency (UKC), and label knowledge consistency (LKC). Building on these insights, we propose Continual Consistency Diffusion (CCD), a principled framework that integrates these consistency objectives into training via hierarchical loss terms $\mathcal{L}_{IKC}$, $\mathcal{L}_{UKC}$, and $\mathcal{L}_{LKC}$. This promotes effective knowledge retention while enabling the assimilation of new generative capabilities. Extensive experiments on four benchmark datasets demonstrate that CCD achieves state-of-the-art performance under continual settings, with substantial gains in Mean Fidelity (MF) and Incremental Mean Fidelity (IMF), particularly in tasks with rich cross-task knowledge overlap.
Authors: Qu Wang, Yan Xia
Abstract: Link prediction in dynamic networks remains a fundamental challenge in network science, requiring the inference of potential interactions and their evolving strengths through spatiotemporal pattern analysis. Traditional static network methods have inherent limitations in capturing temporal dependencies and weight dynamics, while tensor-based methods offer a promising paradigm by encoding dynamic networks into high-order tensors to explicitly model multidimensional interactions across nodes and time. Among them, tensor wheel decomposition (TWD) stands out for its innovative topological structure, which decomposes high-order tensors into cyclic factors and core tensors to maintain structural integrity. To improve the prediction accuracy, this study introduces a PID-controlled tensor wheel decomposition (PTWD) model, which mainly adopts the following two ideas: 1) exploiting the representation power of TWD to capture the latent features of dynamic network topology and weight evolution, and 2) integrating the proportional-integral-derivative (PID) control principle into the optimization process to obtain a stable model parameter learning scheme. The performance on four real datasets verifies that the proposed PTWD model has more accurate link prediction capabilities compared to other models.
Authors: Shpresim Sadiku, Kartikeya Chitranshi, Hiroshi Kera, Sebastian Pokutta
Abstract: Plausible counterfactual explanations (p-CFEs) are perturbations that minimally modify inputs to change classifier decisions while remaining plausible under the data distribution. In this study, we demonstrate that classifiers can be trained on p-CFEs labeled with induced \emph{incorrect} target classes to classify unperturbed inputs with the original labels. While previous studies have shown that such learning is possible with adversarial perturbations, we extend this paradigm to p-CFEs. Interestingly, our experiments reveal that learning from p-CFEs is even more effective: the resulting classifiers achieve not only high in-distribution accuracy but also exhibit significantly reduced bias with respect to spurious correlations.
Authors: Jintao Zhang, Xiaoming Xu, Jia Wei, Haofeng Huang, Pengle Zhang, Chendong Xiang, Jun Zhu, Jianfei Chen
Abstract: The efficiency of attention is critical because its time complexity grows quadratically with sequence length. SageAttention2 addresses this by utilizing quantization to accelerate matrix multiplications (Matmul) in attention. To further accelerate SageAttention2, we propose to utilize the faster instruction of FP8 Matmul accumulated in FP16. The instruction is 2x faster than the FP8 Matmul used in SageAttention2. Our experiments show that SageAttention2++ achieves a 3.9x speedup over FlashAttention while maintaining the same attention accuracy as SageAttention2. This means SageAttention2++ effectively accelerates various models, including those for language, image, and video generation, with negligible end-to-end metrics loss. The code will be available at https://github.com/thu-ml/SageAttention.
Authors: Henryk Mustroph, Michel Kunkler, Stefanie Rinderle-Ma
Abstract: Suffix prediction of business processes forecasts the remaining sequence of events until process completion. Current approaches focus on predicting the most likely suffix, representing a single scenario. However, when the future course of a process is subject to uncertainty and high variability, the expressiveness of such a single scenario can be limited, since other possible scenarios, which together may have a higher overall probability, are overlooked. To address this limitation, we propose probabilistic suffix prediction, a novel approach that approximates a probability distribution of suffixes. The proposed approach is based on an Uncertainty-Aware Encoder-Decoder LSTM (U-ED-LSTM) and a Monte Carlo (MC) suffix sampling algorithm. We capture epistemic uncertainties via MC dropout and aleatoric uncertainties as learned loss attenuation. This technical report presents a comprehensive evaluation of the probabilistic suffix prediction approach's predictive performance and calibration under three different hyperparameter settings, using four real-life and one artificial event log. The results show that: i) probabilistic suffix prediction can outperform most likely suffix prediction, the U-ED-LSTM has reasonable predictive performance, and ii) the model's predictions are well calibrated.
Authors: Dhanesh Ramachandram
Abstract: Competing risks are crucial considerations in survival modelling, particularly in healthcare domains where patients may experience multiple distinct event types. We propose CRISP-NAM (Competing Risks Interpretable Survival Prediction with Neural Additive Models), an interpretable neural additive model for competing risks survival analysis which extends the neural additive architecture to model cause-specific hazards while preserving feature-level interpretability. Each feature contributes independently to risk estimation through dedicated neural networks, allowing for visualization of complex non-linear relationships between covariates and each competing risk. We demonstrate competitive performance on multiple datasets compared to existing approaches.
Authors: Praveen Kumar, Vincent T. Metzger, Scott A. Malec
Abstract: The global prevalence of diabetes, particularly type 2 diabetes mellitus (T2DM), is rapidly increasing, posing significant health and economic challenges. T2DM not only disrupts blood glucose regulation but also damages vital organs such as the heart, kidneys, eyes, nerves, and blood vessels, leading to substantial morbidity and mortality. In the US alone, the economic burden of diagnosed diabetes exceeded \$400 billion in 2022. Early detection of individuals at risk is critical to mitigating these impacts. While machine learning approaches for T2DM prediction are increasingly adopted, many rely on supervised learning, which is often limited by the lack of confirmed negative cases. To address this limitation, we propose a novel unsupervised framework that integrates Non-negative Matrix Factorization (NMF) with statistical techniques to identify individuals at risk of developing T2DM. Our method identifies latent patterns of multimorbidity and polypharmacy among diagnosed T2DM patients and applies these patterns to estimate the T2DM risk in undiagnosed individuals. By leveraging data-driven insights from comorbidity and medication usage, our approach provides an interpretable and scalable solution that can assist healthcare providers in implementing timely interventions, ultimately improving patient outcomes and potentially reducing the future health and economic burden of T2DM.
Authors: Yizhuo Zhang, Heng Wang, Shangbin Feng, Zhaoxuan Tan, Xinyun Liu, Yulia Tsvetkov
Abstract: Previous research has sought to enhance the graph reasoning capabilities of LLMs by supervised fine-tuning on synthetic graph data. While these led to specialized LLMs better at solving graph algorithm problems, we don't need LLMs for shortest path: we need generalization from synthetic graph data to real-world tasks with implicit graph structures. In this work, we propose to unlock generalizable learning of graph synthetic data with reinforcement learning. We first design solution-based and process-based rewards for synthetic graph problems: instead of rigid memorizing response patterns in direct fine-tuning, we posit that RL would help LLMs grasp the essentials underlying graph reasoning and alleviate overfitting. We employ RL algorithms such as GRPO and DPO, aligning both off-the-shelf LLMs and LLMs fine-tuned on synthetic graph data. We then compare them against existing settings on both in-domain synthetic tasks and out-of-domain real-world tasks with implicit graph structures such as multi-hop QA, structured planning, and more. Extensive experiments demonstrate that our RL recipe leads to statistically significant improvement on 5 datasets, with an average gain of 12.9\% over baseline settings. Further analysis reveals that process-based rewards consistently outperform solution-based rewards, mixing synthetic and real-world task data yields potential gains, while compositionality and explainable intermediate steps remains a critical challenge even after RL.
Authors: Kyowoon Lee, Jaesik Choi
Abstract: Diffusion-based generative models are emerging as powerful tools for long-horizon planning in reinforcement learning (RL), particularly with offline datasets. However, their performance is fundamentally limited by the quality and diversity of training data. This often restricts their generalization to tasks outside their training distribution or longer planning horizons. To overcome this challenge, we propose State-Covering Trajectory Stitching (SCoTS), a novel reward-free trajectory augmentation method that incrementally stitches together short trajectory segments, systematically generating diverse and extended trajectories. SCoTS first learns a temporal distance-preserving latent representation that captures the underlying temporal structure of the environment, then iteratively stitches trajectory segments guided by directional exploration and novelty to effectively cover and expand this latent space. We demonstrate that SCoTS significantly improves the performance and generalization capabilities of diffusion planners on offline goal-conditioned benchmarks requiring stitching and long-horizon reasoning. Furthermore, augmented trajectories generated by SCoTS significantly improve the performance of widely used offline goal-conditioned RL algorithms across diverse environments.
Authors: Mrinmay Sen, Shruti Aparna, Rohit Agarwal, Chalavadi Krishna Mohan
Abstract: Federated Learning (FL) is a learning mechanism that falls under the distributed training umbrella, which collaboratively trains a shared global model without disclosing the raw data from different clients. This paper presents an extensive survey on the impact of partial client participation in federated learning. While much of the existing research focuses on addressing issues such as generalization, robustness, and fairness caused by data heterogeneity under the assumption of full client participation, limited attention has been given to the practical and theoretical challenges arising from partial client participation, which is common in real-world scenarios. This survey provides an in-depth review of existing FL methods designed to cope with partial client participation. We offer a comprehensive analysis supported by theoretical insights and empirical findings, along with a structured categorization of these methods, highlighting their respective advantages and disadvantages.
Authors: Thomas Chen, Tengyu Ma, Zhiyuan Li
Abstract: Length generalization is the ability of a learning algorithm to learn a hypothesis which generalizes to longer inputs than the inputs in the training set. In this paper, we provide provable guarantees of length generalization for various classes of functions in an idealized setting. First, we formalize the framework of non-asymptotic length generalization, which requires a computable upper bound for the minimum input length that guarantees length generalization, as a function of the complexity of ground-truth function under some given complexity measure. We refer to this minimum input length to length generalize as length complexity. We show the Minimum-Complexity Interpolator learning algorithm achieves optimal length complexity. We further show that whether a function class admits non-asymptotic length generalization is equivalent to the decidability of its language equivalence problem, which implies that there is no computable upper bound for the length complexity of Context-Free Grammars. On the positive side, we show that the length complexity of Deterministic Finite Automata is $2n - 2$ where $n$ is the number of states of the ground-truth automaton. Our main results are upper bounds of length complexity for a subset of a transformer-related function class called C-RASP (Yang & Chiang, 2024). We show that the length complexity of 1-layer C-RASP functions is $O(T^2)$ when the ground-truth function has precision $T$, and that the length complexity of 2-layer C-RASP functions is $O(T^{O(K)})$ when the ground-truth function has precision $T$ and $K$ heads.
Authors: Yashas Samaga, Varun Yerram, Spandana Raj Babbula, Prateek Jain, Praneeth Netrapalli
Abstract: We consider the Top-$K$ selection problem, which aims to identify the largest-$K$ elements from an array. Top-$K$ selection arises in many machine learning algorithms and often becomes a bottleneck on accelerators, which are optimized for dense matrix multiplications. To address this problem, \citet{chern2022tpuknnknearestneighbor} proposed a fast two-stage \textit{approximate} Top-$K$ algorithm: (i) partition the input array and select the top-$1$ element from each partition, (ii) sort this \textit{smaller subset} and return the top $K$ elements. In this paper, we consider a generalized version of this algorithm, where the first stage selects top-$K'$ elements, for some $1 \leq K' \leq K$, from each partition. Our contributions are as follows: (i) we derive an expression for the expected recall of this generalized algorithm and show that choosing $K' > 1$ with fewer partitions in the first stage reduces the input size to the second stage more effectively while maintaining the same expected recall as the original algorithm, (ii) we derive a bound on the expected recall for the original algorithm in \citet{chern2022tpuknnknearestneighbor} that is provably tighter by a factor of $2$ than the one in that paper, and (iii) we implement our algorithm on Cloud TPUv5e and achieve around an order of magnitude speedups over the original algorithm without sacrificing recall on real-world tasks.
Authors: Yin Lu, Xuening Zhu, Tong He, David Wipf
Abstract: Is there really much more to say about sparse autoencoders (SAEs)? Autoencoders in general, and SAEs in particular, represent deep architectures that are capable of modeling low-dimensional latent structure in data. Such structure could reflect, among other things, correlation patterns in large language model activations, or complex natural image manifolds. And yet despite the wide-ranging applicability, there have been relatively few changes to SAEs beyond the original recipe from decades ago, namely, standard deep encoder/decoder layers trained with a classical/deterministic sparse regularizer applied within the latent space. One possible exception is the variational autoencoder (VAE), which adopts a stochastic encoder module capable of producing sparse representations when applied to manifold data. In this work we formalize underappreciated weaknesses with both canonical SAEs, as well as analogous VAEs applied to similar tasks, and propose a hybrid alternative model that circumvents these prior limitations. In terms of theoretical support, we prove that global minima of our proposed model recover certain forms of structured data spread across a union of manifolds. Meanwhile, empirical evaluations on synthetic and real-world datasets substantiate the efficacy of our approach in accurately estimating underlying manifold dimensions and producing sparser latent representations without compromising reconstruction error. In general, we are able to exceed the performance of equivalent-capacity SAEs and VAEs, as well as recent diffusion models where applicable, within domains such as images and language model activation patterns.
Authors: Han Wang, Ruoyun He, Guoguang Lao, Ting Liu, Hejiao Luo, Changqi Qin, Hongying Luo, Junmin Huang, Zihan Wei, Lu Chen, Yongzhi Xu, Ziqian Bi, Junhao Song, Tianyang Wang, Chia Xin Liang, Xinyuan Song, Huafeng Liu, Junfeng Hao, Chunjie Tian
Abstract: Early identification of high-risk ICU patients is crucial for directing limited medical resources. We introduce ALFIA (Adaptive Layer Fusion with Intelligent Attention), a modular, attention-based architecture that jointly trains LoRA (Low-Rank Adaptation) adapters and an adaptive layer-weighting mechanism to fuse multi-layer semantic features from a BERT backbone. Trained on our rigorous cw-24 (CriticalWindow-24) benchmark, ALFIA surpasses state-of-the-art tabular classifiers in AUPRC while preserving a balanced precision-recall profile. The embeddings produced by ALFIA's fusion module, capturing both fine-grained clinical cues and high-level concepts, enable seamless pairing with GBDTs (CatBoost/LightGBM) as ALFIA-boost, and deep neuro networks as ALFIA-nn, yielding additional performance gains. Our experiments confirm ALFIA's superior early-warning performance, by operating directly on routine clinical text, it furnishes clinicians with a convenient yet robust tool for risk stratification and timely intervention in critical-care settings.
Authors: Ranajoy Sadhukhan, Zhuoming Chen, Haizhong Zheng, Yang Zhou, Emma Strubell, Beidi Chen
Abstract: We rethink test-time scaling laws from a practical efficiency perspective, revealing that the effectiveness of smaller models is significantly overestimated. Prior work, grounded in compute-optimality, overlooks critical memory access bottlenecks introduced by inference-time strategies (e.g., Best-of-$N$, long CoTs). Our holistic analysis, spanning models from 0.6B to 32B parameters, reveals a new Kinetics Scaling Law that better guides resource allocation by incorporating both computation and memory access costs. Kinetics Scaling Law suggests that test-time compute is more effective when used on models above a threshold than smaller ones. A key reason is that in TTS, attention, rather than parameter count, emerges as the dominant cost factor. Motivated by this, we propose a new scaling paradigm centered on sparse attention, which lowers per-token cost and enables longer generations and more parallel samples within the same resource budget. Empirically, we show that sparse attention models consistently outperform dense counterparts, achieving over 60 points gains in low-cost regimes and over 5 points gains in high-cost regimes for problem-solving accuracy on AIME, encompassing evaluations on state-of-the-art MoEs. These results suggest that sparse attention is essential and increasingly important with more computing invested, for realizing the full potential of test-time scaling where, unlike training, accuracy has yet to saturate as a function of computation, and continues to improve through increased generation. The code is available at https://github.com/Infini-AI-Lab/Kinetics.
Authors: Keshigeyan Chandrasegaran, Michael Poli, Daniel Y. Fu, Dongjun Kim, Lea M. Hadzic, Manling Li, Agrim Gupta, Stefano Massaroli, Azalia Mirhoseini, Juan Carlos Niebles, Stefano Ermon, Li Fei-Fei
Abstract: Designing model architectures requires decisions such as selecting operators (e.g., attention, convolution) and configurations (e.g., depth, width). However, evaluating the impact of these decisions on model quality requires costly pretraining, limiting architectural investigation. Inspired by how new software is built on existing code, we ask: can new architecture designs be studied using pretrained models? To this end, we present grafting, a simple approach for editing pretrained diffusion transformers (DiTs) to materialize new architectures under small compute budgets. Informed by our analysis of activation behavior and attention locality, we construct a testbed based on the DiT-XL/2 design to study the impact of grafting on model quality. Using this testbed, we develop a family of hybrid designs via grafting: replacing softmax attention with gated convolution, local attention, and linear attention, and replacing MLPs with variable expansion ratio and convolutional variants. Notably, many hybrid designs achieve good quality (FID: 2.38-2.64 vs. 2.27 for DiT-XL/2) using <2% pretraining compute. We then graft a text-to-image model (PixArt-Sigma), achieving a 1.43x speedup with less than a 2% drop in GenEval score. Finally, we present a case study that restructures DiT-XL/2 by converting every pair of sequential transformer blocks into parallel blocks via grafting. This reduces model depth by 2x and yields better quality (FID: 2.77) than other models of comparable depth. Together, we show that new diffusion model designs can be explored by grafting pretrained DiTs, with edits ranging from operator replacement to architecture restructuring. Code and grafted models: https://grafting.stanford.edu
Authors: David I. Spivak (Topos Institute)
Abstract: In "Backprop as functor", the authors show that the fundamental elements of deep learning -- gradient descent and backpropagation -- can be conceptualized as a strong monoidal functor Para(Euc)$\to$Learn from the category of parameterized Euclidean spaces to that of learners, a category developed explicitly to capture parameter update and backpropagation. It was soon realized that there is an isomorphism Learn$\cong$Para(Slens), where Slens is the symmetric monoidal category of simple lenses as used in functional programming. In this note, we observe that Slens is a full subcategory of Poly, the category of polynomial functors in one variable, via the functor $A\mapsto Ay^A$. Using the fact that (Poly,$\otimes$) is monoidal closed, we show that a map $A\to B$ in Para(Slens) has a natural interpretation in terms of dynamical systems (more precisely, generalized Moore machines) whose interface is the internal-hom type $[Ay^A,By^B]$. Finally, we review the fact that the category p-Coalg of dynamical systems on any $p \in$ Poly forms a topos, and consider the logical propositions that can be stated in its internal language. We give gradient descent as an example, and we conclude by discussing some directions for future work.
Authors: Tayyebeh Jahani-Nezhad, Mohammad Ali Maddah-Ali, Giuseppe Caire
Abstract: In this paper, we propose ByzSecAgg, an efficient secure aggregation scheme for federated learning that is resistant to Byzantine attacks and privacy leakages. Processing individual updates to manage adversarial behavior, while preserving the privacy of the data against colluding nodes, requires some sort of secure secret sharing. However, the communication load for secret sharing of long vectors of updates can be very high. In federated settings, where users are often edge devices with potential bandwidth constraints, excessive communication overhead is undesirable. ByzSecAgg solves this problem by partitioning local updates into smaller sub-vectors and sharing them using ramp secret sharing. However, this sharing method does not admit bilinear computations, such as pairwise distances calculations, which are needed for distance-based outlier-detection algorithms, and effective methods for mitigating Byzantine attacks. To overcome this issue, each user runs another round of ramp sharing, with a different embedding of the data in the sharing polynomial. This technique, motivated by ideas from coded computing, enables secure computation of pairwise distance. In addition, to maintain the integrity and privacy of the local update, ByzSecAgg also uses a vector commitment method, in which the commitment size remains constant (i.e., does not increase with the length of the local update), while simultaneously allowing verification of the secret sharing process. In terms of communication load, ByzSecAgg significantly outperforms the related baseline scheme, known as BREA.
Authors: Jakiw Pidstrigach, Youssef Marzouk, Sebastian Reich, Sven Wang
Abstract: Diffusion models have had a profound impact on many application areas, including those where data are intrinsically infinite-dimensional, such as images or time series. The standard approach is first to discretize and then to apply diffusion models to the discretized data. While such approaches are practically appealing, the performance of the resulting algorithms typically deteriorates as discretization parameters are refined. In this paper, we instead directly formulate diffusion-based generative models in infinite dimensions and apply them to the generative modelling of functions. We prove that our formulations are well posed in the infinite-dimensional setting and provide dimension-independent distance bounds from the sample to the target measure. Using our theory, we also develop guidelines for the design of infinite-dimensional diffusion models. For image distributions, these guidelines are in line with current canonical choices. For other distributions, however, we can improve upon these canonical choices. We demonstrate these results both theoretically and empirically, by applying the algorithms to data distributions on manifolds and to distributions arising in Bayesian inverse problems or simulation-based inference.
Authors: Anders Sj\"oberg, Jakob Lindqvist, Magnus \"Onnheim, Mats Jirstrand, Lennart Svensson
Abstract: Diffusion models can be parameterized in terms of either a score or an energy function. The energy parameterization is attractive as it enables sampling procedures such as Markov Chain Monte Carlo (MCMC) that incorporates a Metropolis-Hastings (MH) correction step based on energy differences between proposed samples. Such corrections can significantly improve sampling quality, particularly in the context of model composition, where pre-trained models are combined to generate samples from novel distributions. Score-based diffusion models, on the other hand, are more widely adopted and come with a rich ecosystem of pre-trained models. However, they do not, in general, define an underlying energy function, making MH-based sampling inapplicable. In this work, we address this limitation by retaining the score parameterization and introducing a novel MH-like acceptance rule based on line integration of the score function. This allows the reuse of existing diffusion models while still combining the reverse process with various MCMC techniques, viewed as an instance of annealed MCMC. Through experiments on synthetic and real-world data, we show that our MH-like samplers offer comparable improvements to those obtained with energy-based models, without requiring explicit energy parameterization.
Authors: Bekzhan Kerimkulov, James-Michael Leahy, David Siska, Lukasz Szpruch, Yufei Zhang
Abstract: We study the global convergence of a Fisher-Rao policy gradient flow for infinite-horizon entropy-regularised Markov decision processes with Polish state and action space. The flow is a continuous-time analogue of a policy mirror descent method. We establish the global well-posedness of the gradient flow and demonstrate its exponential convergence to the optimal policy. Moreover, we prove the flow is stable with respect to gradient evaluation, offering insights into the performance of a natural policy gradient flow with log-linear policy parameterisation. To overcome challenges stemming from the lack of the convexity of the objective function and the discontinuity arising from the entropy regulariser, we leverage the performance difference lemma and the duality relationship between the gradient and mirror descent flows. Our analysis provides a theoretical foundation for developing various discrete policy gradient algorithms.
Authors: Yifan Zhang, Joe Kileel
Abstract: Covering numbers are a powerful tool used in the development of approximation algorithms, randomized dimension reduction methods, smoothed complexity analysis, and others. In this paper we prove upper bounds on the covering number of numerous sets in Euclidean space, namely real algebraic varieties, images of polynomial maps and semialgebraic sets in terms of the number of variables and degrees of the polynomials involved. The bounds remarkably improve the best known general bound by Yomdin-Comte, and our proof is much more straightforward. In particular, our result gives new bounds on the volume of the tubular neighborhood of the image of a polynomial map and a semialgebraic set, where results for varieties by Lotz and Basu-Lerario are not directly applicable. We illustrate the power of the result on three computational applications. Firstly, we derive a near-optimal bound on the covering number of tensors with low canonical polyadic (CP) rank, quantifying their approximation properties and filling in an important missing piece of theory for tensor dimension reduction and reconstruction. Secondly, we prove a bound on dimensionality reduction of images of polynomial maps via randomized sketching, which has direct applications to large scale polynomial optimization. Finally, we deduce generalization error bounds for deep neural networks with rational or ReLU activation functions, improving or matching the best known results in the machine learning literature while helping to quantify the impact of architecture choice on generalization error.
Authors: Abdoulaye Sakho (LPSM), Emmanuel Malherbe (LPSM), Erwan Scornet (LPSM)
Abstract: Synthetic Minority Oversampling Technique (SMOTE) is a common rebalancing strategy for handling imbalanced tabular data sets. However, few works analyze SMOTE theoretically. In this paper, we derive several non-asymptotic upper bound on SMOTE density. From these results, we prove that SMOTE (with default parameter) tends to copy the original minority samples asymptotically. We confirm and illustrate empirically this first theoretical behavior on a real-world data-set.bFurthermore, we prove that SMOTE density vanishes near the boundary of the support of the minority class distribution. We then adapt SMOTE based on our theoretical findings to introduce two new variants. These strategies are compared on 13 tabular data sets with 10 state-of-the-art rebalancing procedures, including deep generative and diffusion models. One of our key findings is that, for most data sets, applying no rebalancing strategy is competitive in terms of predictive performances, would it be with LightGBM, tuned random forests or logistic regression. However, when the imbalance ratio is artificially augmented, one of our two modifications of SMOTE leads to promising predictive performances compared to SMOTE and other state-of-the-art strategies.
Authors: Darshana Saravanan, Naresh Manwani, Vineet Gandhi
Abstract: We motivate weakly supervised learning as an effective learning paradigm for problems where curating perfectly annotated datasets is expensive and may require domain expertise such as fine-grained classification. We focus on Partial Label Learning (PLL), a weakly-supervised learning paradigm where each training instance is paired with a set of candidate labels (partial label), one of which is the true label. Noisy PLL (NPLL) relaxes this constraint by allowing some partial labels to not contain the true label, enhancing the practicality of the problem. Our work centres on NPLL and presents a framework that initially assigns pseudo-labels to images by exploiting the noisy partial labels through a weighted nearest neighbour algorithm. These pseudo-label and image pairs are then used to train a deep neural network classifier with label smoothing. The classifier's features and predictions are subsequently employed to refine and enhance the accuracy of pseudo-labels. We perform thorough experiments on seven datasets and compare against nine NPLL and PLL methods. We achieve state-of-the-art results in all studied settings from the prior literature, obtaining substantial gains in the simulated fine-grained benchmarks. Further, we show the promising generalisation capability of our framework in realistic, fine-grained, crowd-sourced datasets.
Authors: Toru Shirakawa, Yi Li, Yulun Wu, Sky Qiu, Yuxuan Li, Mingduo Zhao, Hiroyasu Iso, Mark van der Laan
Abstract: We propose Deep Longitudinal Targeted Minimum Loss-based Estimation (Deep LTMLE), a novel approach to estimate the counterfactual mean of outcome under dynamic treatment policies in longitudinal problem settings. Our approach utilizes a transformer architecture with heterogeneous type embedding trained using temporal-difference learning. After obtaining an initial estimate using the transformer, following the targeted minimum loss-based likelihood estimation (TMLE) framework, we statistically corrected for the bias commonly associated with machine learning algorithms. Furthermore, our method also facilitates statistical inference by enabling the provision of 95% confidence intervals grounded in asymptotic statistical theory. Simulation results demonstrate our method's superior performance over existing approaches, particularly in complex, long time-horizon scenarios. It remains effective in small-sample, short-duration contexts, matching the performance of asymptotically efficient estimators. To demonstrate our method in practice, we applied our method to estimate counterfactual mean outcomes for standard versus intensive blood pressure management strategies in a real-world cardiovascular epidemiology cohort study.
Authors: Ziquan Deng, Xiwei Xuan, Kwan-Liu Ma, Zhaodan Kong
Abstract: Time series anomaly detection is a critical machine learning task for numerous applications, such as finance, healthcare, and industrial systems. However, even high-performing models may exhibit potential issues such as biases, leading to unreliable outcomes and misplaced confidence. While model explanation techniques, particularly visual explanations, offer valuable insights by elucidating model attributions of their decision, many limitations still exist -- They are primarily instance-based and not scalable across the dataset, and they provide one-directional information from the model to the human side, lacking a mechanism for users to address detected issues. To fulfill these gaps, we introduce HILAD, a novel framework designed to foster a dynamic and bidirectional collaboration between humans and AI for enhancing anomaly detection models in time series. Through our visual interface, HILAD empowers domain experts to detect, interpret, and correct unexpected model behaviors at scale. Our evaluation through user studies with two models and three time series datasets demonstrates the effectiveness of HILAD, which fosters a deeper model understanding, immediate corrective actions, and model reliability enhancement.
Authors: Lun Ai, Stephen H. Muggleton, Shi-Shun Liang, Geoff S. Baldwin
Abstract: Reasoning about hypotheses and updating knowledge through empirical observations are central to scientific discovery. In this work, we applied logic-based machine learning methods to drive biological discovery by guiding experimentation. Genome-scale metabolic network models (GEMs) - comprehensive representations of metabolic genes and reactions - are widely used to evaluate genetic engineering of biological systems. However, GEMs often fail to accurately predict the behaviour of genetically engineered cells, primarily due to incomplete annotations of gene interactions. The task of learning the intricate genetic interactions within GEMs presents computational and empirical challenges. To efficiently predict using GEM, we describe a novel approach called Boolean Matrix Logic Programming (BMLP) by leveraging Boolean matrices to evaluate large logic programs. We developed a new system, $BMLP_{active}$, which guides cost-effective experimentation and uses interpretable logic programs to encode a state-of-the-art GEM of a model bacterial organism. Notably, $BMLP_{active}$ successfully learned the interaction between a gene pair with fewer training examples than random experimentation, overcoming the increase in experimental design space. $BMLP_{active}$ enables rapid optimisation of metabolic models to reliably engineer biological systems for producing useful compounds. It offers a realistic approach to creating a self-driving lab for biological discovery, which would then facilitate microbial engineering for practical applications.
Authors: Van Minh Nguyen, Cristian Ocampo, Aymen Askri, Louis Leconte, Ba-Hien Tran
Abstract: Deep learning is computationally intensive, with significant efforts focused on reducing arithmetic complexity, particularly regarding energy consumption dominated by data movement. While existing literature emphasizes inference, training is considerably more resource-intensive. This paper proposes a novel mathematical principle by introducing the notion of Boolean variation such that neurons made of Boolean weights and inputs can be trained -- for the first time -- efficiently in Boolean domain using Boolean logic instead of gradient descent and real arithmetic. We explore its convergence, conduct extensively experimental benchmarking, and provide consistent complexity evaluation by considering chip architecture, memory hierarchy, dataflow, and arithmetic precision. Our approach achieves baseline full-precision accuracy in ImageNet classification and surpasses state-of-the-art results in semantic segmentation, with notable performance in image super-resolution, and natural language understanding with transformer-based models. Moreover, it significantly reduces energy consumption during both training and inference.
Authors: Ruichen Jiang, Devyani Maladkar, Aryan Mokhtari
Abstract: Adaptive gradient methods, such as AdaGrad, are among the most successful optimization algorithms for neural network training. While these methods are known to achieve better dimensional dependence than stochastic gradient descent (SGD) for stochastic convex optimization under favorable geometry, the theoretical justification for their success in stochastic non-convex optimization remains elusive. In fact, under standard assumptions of Lipschitz gradients and bounded noise variance, it is known that SGD is worst-case optimal in terms of finding a near-stationary point with respect to the $l_2$-norm, making further improvements impossible. Motivated by this limitation, we introduce refined assumptions on the smoothness structure of the objective and the gradient noise variance, which better suit the coordinate-wise nature of adaptive gradient methods. Moreover, we adopt the $l_1$-norm of the gradient as the stationarity measure, as opposed to the standard $l_2$-norm, to align with the coordinate-wise analysis and obtain tighter convergence guarantees for AdaGrad. Under these new assumptions and the $l_1$-norm stationarity measure, we establish an upper bound on the convergence rate of AdaGrad and a corresponding lower bound for SGD. In particular, we identify non-convex settings in which the iteration complexity of AdaGrad is favorable over SGD and show that, for certain configurations of problem parameters, it outperforms SGD by a factor of $d$, where $d$ is the problem dimension. To the best of our knowledge, this is the first result to demonstrate a provable gain of adaptive gradient methods over SGD in a non-convex setting. We also present supporting lower bounds, including one specific to AdaGrad and one applicable to general deterministic first-order methods, showing that our upper bound for AdaGrad is tight and unimprovable up to a logarithmic factor under certain conditions.
Authors: Lukas Helff, Felix Friedrich, Manuel Brack, Kristian Kersting, Patrick Schramowski
Abstract: This paper introduces LlavaGuard, a suite of VLM-based vision safeguards that address the critical need for reliable guardrails in the era of large-scale data and models. To this end, we establish a novel open framework, describing a customizable safety taxonomy, data preprocessing, augmentation, and training setup. For teaching a VLM safeguard on safety, we further create a multimodal safety dataset with high-quality human expert annotations, where each image is labeled with a safety rating, category, and rationale. We also employ advanced augmentations to support context-specific assessments. The resulting LlavaGuard models, ranging from 0.5B to 7B, serve as a versatile tool for evaluating the safety compliance of visual content against flexible policies. In comprehensive experiments, LlavaGuard outperforms both state-of-the-art safeguards and VLMs in accuracy and in flexibly handling different policies. Additionally, we demonstrate LlavaGuard's performance in two real-world applications: large-scale dataset annotation and moderation of text-to-image models. We make our entire framework, including the dataset, model weights, and training code.
Authors: Yongqiang Chen, Quanming Yao, Juzheng Zhang, James Cheng, Yatao Bian
Abstract: Recently, there has been a surge of interest in extending the success of large language models (LLMs) from texts to molecules. Most existing approaches adopt a graph neural network to represent a molecule as a series of node tokens for molecule-language alignment, which, however, have overlooked the inherent hierarchical structures in molecules. Notably, higher-order molecular structures contain rich semantics of functional groups, which encode crucial biochemical functionalities of the molecules. We show that neglecting the hierarchical information in tokenization will lead to subpar molecule-language alignment and severe hallucination. To address this limitation, we propose HIerarchical GrapH Tokenization (HIGHT). HIGHT employs a hierarchical graph tokenizer that encodes the hierarchy of atom, motif, and molecular levels of informative tokens to improve the molecular perception of LLMs. HIGHT also adopts an augmented instruction tuning dataset, enriched with the hierarchical graph information, to further enhance the molecule-language alignment. Extensive experiments on 14 real-world benchmarks verify the effectiveness of HIGHT in reducing hallucination by 40%, and significant improvements in various molecule-language downstream tasks. The project is available at https: //higraphllm.github.io/.
Authors: Yuquan Xie, Shengtao Peng, Wanqi Yang, Ming Yang, Yang Gao
Abstract: Knowledge Tracing (KT) is a critical task in online education systems, aiming to monitor students' knowledge states throughout a learning period. Common KT approaches involve predicting the probability of a student correctly answering the next question based on their exercise history. However, these methods often suffer from performance degradation when faced with the scarcity of student interactions in new education systems. To address this, we leverage student interactions from existing education systems to mitigate performance degradation caused by limited training data. Nevertheless, these interactions exhibit significant differences since they are derived from different education systems. To address this issue, we propose a domain generalization approach for knowledge tracing, where existing education systems are considered source domains, and new education systems with limited data are considered target domains. Additionally, we design a domain-generalizable knowledge tracing framework (DGKT) that can be applied to any KT model. Specifically, we present a concept aggregation approach designed to reduce conceptual disparities within sequences of student interactions from diverse domains. To further mitigate domain discrepancies, we introduce a novel normalization module called Sequence Instance Normalization (SeqIN). Moreover, to fully leverage exercise information, we propose a new knowledge tracing model tailored for the domain generalization KT task, named Domain-Generalizable Relation-based Knowledge Tracing (DGRKT). Extensive experiments across five benchmark datasets demonstrate that the proposed method performs well despite limited training data.
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: Renato Lui Geh, Honghua Zhang, Kareem Ahmed, Benjie Wang, Guy Van den Broeck
Abstract: Large Language Models (LLMs) are typically shipped with tokenizers that deterministically encode text into so-called canonical token sequences, to which the LLMs assign probability values. One common assumption is that the probability of a piece of text is the probability of its canonical token sequence. However, the tokenization of a string is not unique: e.g., the Llama2 tokenizer encodes Tokens as [Tok,ens], but [Tok,en,s] also represents the same text. In this paper, we study non-canonical tokenizations. We prove that, given a string, it is computationally hard to find the most likely tokenization for an autoregressive LLM, as well as to compute the marginal probability over all possible tokenizations. We then show how the marginal is, in most cases, indistinguishable from the canonical probability. Surprisingly, we then empirically demonstrate the existence of a significant amount of signal hidden within tokenization space. Notably, by simply aggregating the probabilities of non-canonical tokenizations, we achieve improvements across a range of LLM evaluation benchmarks for a variety of architectures, including transformers and state space models.
Authors: Wentao Gao, Jiuyong Li, Debo Cheng, Lin Liu, Jixue Liu, Thuc Duy Le, Xiaojing Du, Xiongren Chen, Yanchang Zhao, Yun Chen
Abstract: Global Climate Models (GCMs) are crucial for predicting future climate changes by simulating the Earth systems. However, the GCM Outputs exhibit systematic biases due to model uncertainties, parameterization simplifications, and inadequate representation of complex climate phenomena. Traditional bias correction methods, which rely on historical observation data and statistical techniques, often neglect unobserved confounders, leading to biased results. This paper proposes a novel bias correction approach to utilize both GCM and observational data to learn a factor model that captures multi-cause latent confounders. Inspired by recent advances in causality based time series deconfounding, our method first constructs a factor model to learn latent confounders from historical data and then applies them to enhance the bias correction process using advanced time series forecasting models. The experimental results demonstrate significant improvements in the accuracy of precipitation outputs. By addressing unobserved confounders, our approach offers a robust and theoretically grounded solution for climate model bias correction.
Authors: Dominik St\"oger, Yizhe Zhu
Abstract: For the problem of reconstructing a low-rank matrix from a few linear measurements, two classes of algorithms have been widely studied in the literature: convex approaches based on nuclear norm minimization, and non-convex approaches that use factorized gradient descent. Under certain statistical model assumptions, it is known that nuclear norm minimization recovers the ground truth as soon as the number of samples scales linearly with the number of degrees of freedom of the ground truth. In contrast, while non-convex approaches are computationally less expensive, existing recovery guarantees assume that the number of samples scales at least quadratically with the rank $r$ of the ground-truth matrix. In this paper, we close this gap by showing that the non-convex approaches can be as efficient as nuclear norm minimization in terms of sample complexity. Namely, we consider the problem of reconstructing a positive semidefinite matrix from a few Gaussian measurements. We show that factorized gradient descent with spectral initialization converges to the ground truth with a linear rate as soon as the number of samples scales with $ \Omega (rd\kappa^2)$, where $d$ is the dimension, and $\kappa$ is the condition number of the ground truth matrix. This improves the previous rank-dependence in the sample complexity of non-convex matrix factorization from quadratic to linear. Our proof relies on a probabilistic decoupling argument, where we show that the gradient descent iterates are only weakly dependent on the individual entries of the measurement matrices. We expect that our proof technique is of independent interest for other non-convex problems.
Authors: Aditya Taparia, Som Sagar, Ransalu Senanayake
Abstract: Understanding the inner representation of a neural network helps users improve models. Concept-based methods have become a popular choice for explaining deep neural networks post-hoc because, unlike most other explainable AI techniques, they can be used to test high-level visual "concepts" that are not directly related to feature attributes. For instance, the concept of "stripes" is important to classify an image as a zebra. Concept-based explanation methods, however, require practitioners to guess and manually collect multiple candidate concept image sets, making the process labor-intensive and prone to overlooking important concepts. Addressing this limitation, in this paper, we frame concept image set creation as an image generation problem. However, since naively using a standard generative model does not result in meaningful concepts, we devise a reinforcement learning-based preference optimization (RLPO) algorithm that fine-tunes a vision-language generative model from approximate textual descriptions of concepts. Through a series of experiments, we demonstrate our method's ability to efficiently and reliably articulate diverse concepts that are otherwise challenging to craft manually.
Authors: Mouxiang Chen, Lefei Shen, Zhuo Li, Xiaoyun Joy Wang, Jianling Sun, Chenghao Liu
Abstract: Foundation models have emerged as a promising approach in time series forecasting (TSF). Existing approaches either repurpose large language models (LLMs) or build large-scale time series datasets to develop TSF foundation models for universal forecasting. However, these methods face challenges due to the severe cross-domain gap or in-domain heterogeneity. This paper explores a new road to building a TSF foundation model from rich, high-quality natural images. Our key insight is that a visual masked autoencoder, pre-trained on the ImageNet dataset, can naturally be a numeric series forecaster. By reformulating TSF as an image reconstruction task, we bridge the gap between image pre-training and TSF downstream tasks. Surprisingly, without further adaptation in the time series domain, the proposed VisionTS could achieve better zero-shot forecast performance than existing TSF foundation models. With fine-tuning for one epoch, VisionTS could further improve the forecasting and achieve state-of-the-art performance in most cases. Extensive experiments reveal intrinsic similarities between images and real-world time series, suggesting that visual models may offer a "free lunch" for TSF and highlight the potential for future cross-modality research. Our code is publicly available at https://github.com/Keytoyze/VisionTS.
Authors: Marko Tuononen, Ville Hautam\"aki
Abstract: Mutual information provides a powerful, general-purpose metric for quantifying the amount of shared information between variables. Estimating normalized mutual information using a k-Nearest Neighbor (k-NN) based approach involves the calculation of the scaling-invariant k-NN radius. Calculation of the radius suffers from numerical overflow when the joint dimensionality of the data becomes high, typically in the range of several hundred dimensions. To address this issue, we propose a logarithmic transformation technique that improves the numerical stability of the radius calculation in high-dimensional spaces. By applying the proposed transformation during the calculation of the radius, numerical overflow is avoided, and precision is maintained. Proposed transformation is validated through both theoretical analysis and empirical evaluation, demonstrating its ability to stabilize the calculation without compromising precision, increasing bias, or adding significant computational overhead, while also helping to maintain estimator variance.
Authors: Tingyu Zhu, Haoyu Liu, Ziyu Wang, Zhimin Jiang, Zeyu Zheng
Abstract: Developing generative models to create or conditionally create symbolic music presents unique challenges due to the combination of limited data availability and the need for high precision in note pitch. To address these challenges, we introduce an efficient Fine-Grained Guidance (FGG) approach within diffusion models. FGG guides the diffusion models to generate music that aligns more closely with the control and intent of expert composers, which is critical to improve the accuracy, listenability, and quality of generated music. This approach empowers diffusion models to excel in advanced applications such as improvisation, and interactive music creation. We derive theoretical characterizations for both the challenges in symbolic music generation and the effects of the FGG approach. We provide numerical experiments and subjective evaluation to demonstrate the effectiveness of our approach. We have published a demo page to showcase performances, which enables real-time interactive generation.
Authors: Jacob Feitelberg, Kyuseong Choi, Anish Agarwal, Raaz Dwivedi
Abstract: We study the problem of distributional matrix completion: Given a sparsely observed matrix of empirical distributions, we seek to impute the true distributions associated with both observed and unobserved matrix entries. This is a generalization of traditional matrix completion, where the observations per matrix entry are scalar-valued. To do so, we utilize tools from optimal transport to generalize the nearest neighbors method to the distributional setting. Under a suitable latent factor model on probability distributions, we establish that our method recovers the distributions in the Wasserstein metric. We demonstrate through simulations that our method (i) provides better distributional estimates for an entry compared to using observed samples for that entry alone, (ii) yields accurate estimates of distributional quantities such as standard deviation and value-at-risk, and (iii) inherently supports heteroscedastic distributions. In addition, we demonstrate our method on a real-world dataset of quarterly earnings prediction distributions. We also prove novel asymptotic results for Wasserstein barycenters over one-dimensional distributions.
Authors: Shengbin Ye, Meng Li
Abstract: Symbolic regression (SR) is a powerful technique for discovering symbolic expressions that characterize nonlinear relationships in data, gaining increasing attention for its interpretability, compactness, and robustness. However, existing SR methods do not scale to datasets with a large number of input variables (referred to as extreme-scale SR), which is common in modern scientific applications. This ``large $p$'' setting, often accompanied by measurement error, leads to slow performance of SR methods and overly complex expressions that are difficult to interpret. To address this scalability challenge, we propose a method called PAN+SR, which combines a key idea of ab initio nonparametric variable selection with SR to efficiently pre-screen large input spaces and reduce search complexity while maintaining accuracy. The use of nonparametric methods eliminates model misspecification, supporting a strategy called parametric-assisted nonparametric (PAN). We also extend SRBench, an open-source benchmarking platform, by incorporating high-dimensional regression problems with various signal-to-noise ratios. Our results demonstrate that PAN+SR consistently enhances the performance of 19 contemporary SR methods, enabling several to achieve state-of-the-art performance on these challenging datasets.
Authors: G\'abor Hidy, Bence Bakos, Andr\'as Luk\'acs
Abstract: In medical image segmentation tasks, the scarcity of labeled training data poses a significant challenge when training deep neural networks. When using U-Net-style architectures, it is common practice to address this problem by pretraining the encoder part on a large general-purpose dataset like ImageNet. However, these methods are resource-intensive and do not guarantee improved performance on the downstream task. In this paper we investigate a variety of training setups on medical image segmentation datasets, using ImageNet-pretrained models. By examining over 300 combinations of models, datasets, and training methods, we find that shorter pretraining often leads to better results on the downstream task, providing additional proof to the well-known fact that the accuracy of the model on ImageNet is a poor indicator for downstream performance. As our main contribution, we introduce a novel transferability metric, based on contrastive learning, that measures how robustly a pretrained model is able to represent the target data. In contrast to other transferability scores, our method is applicable to the case of transferring from ImageNet classification to medical image segmentation. We apply our robustness score by measuring it throughout the pretraining phase to indicate when the model weights are optimal for downstream transfer. This reduces pretraining time and improves results on the target task.
Authors: Joongwon Chae, Zhenyu Wang, Ijaz Gul, Jiansong Ji, Zhenglin Chen, Peiwu Qin
Abstract: Recent advancements in protein structure prediction, particularly AlphaFold2, have revolutionized structural biology by achieving near-experimental accuracy ($\text{average RMSD} < 1.5\text{\AA}$). However, the computational demands of these models (approximately 30 minutes per protein on an RTX 4090) significantly limit their application in high-throughput protein screening. While large language models like ESM (Evolutionary Scale Modeling) have shown promise in extracting structural information directly from protein sequences, rapid assessment of protein structure quality for large-scale analyses remains a major challenge. We introduce pLDDT-Predictor, a high-speed protein screening tool that achieves a $250,000\times$ speedup compared to AlphaFold2 by leveraging pre-trained ESM2 protein embeddings and a Transformer architecture. Our model predicts AlphaFold2's pLDDT (predicted Local Distance Difference Test) scores with a Pearson correlation of 0.7891 and processes proteins in just 0.007 seconds on average. Using a comprehensive dataset of 1.5 million diverse protein sequences (ranging from 50 to 2048 amino acids), we demonstrate that pLDDT-Predictor accurately classifies high-confidence structures (pLDDT $>$ 70) with 91.2\% accuracy and achieves an MSE of 84.8142 compared to AlphaFold2's predictions. The source code and pre-trained models are freely available at https://github.com/jw-chae/pLDDT_Predictor, enabling the research community to perform rapid, large-scale protein structure quality assessments.
Authors: Elisabeth Kirsten, Ivan Habernal, Vedant Nanda, Muhammad Bilal Zafar
Abstract: Last few years have seen unprecedented advances in capabilities of Large Language Models (LLMs). These advancements promise to benefit a vast array of application domains. However, due to their immense size, performing inference with LLMs is both costly and slow. Consequently, a plethora of recent work has proposed strategies to enhance inference efficiency, e.g., quantization, pruning, and caching. These acceleration strategies reduce the inference cost and latency, often by several factors, while maintaining much of the predictive performance measured via common benchmarks. In this work, we explore another critical aspect of LLM performance: demographic bias in model generations due to inference acceleration optimizations. Using a wide range of metrics, we probe bias in model outputs from a number of angles. Analysis of outputs before and after inference acceleration shows significant change in bias. Worryingly, these bias effects are complex and unpredictable. A combination of an acceleration strategy and bias type may show little bias change in one model but may lead to a large effect in another. Our results highlight a need for in-depth and case-by-case evaluation of model bias after it has been modified to accelerate inference.
Authors: Tianyu Yang, Lisen Dai, Xiangqi Wang, Minhao Cheng, Yapeng Tian, Xiangliang Zhang
Abstract: Machine unlearning (MU) has gained significant attention as a means to remove specific data from trained models without requiring a full retraining process. While progress has been made in unimodal domains like text and image classification, unlearning in multimodal models remains relatively underexplored. In this work, we address the unique challenges of unlearning in CLIP, a prominent multimodal model that aligns visual and textual representations. We introduce CLIPErase, a novel approach that disentangles and selectively forgets both visual and textual associations, ensuring that unlearning does not compromise model performance. CLIPErase consists of three key modules: a Forgetting Module that disrupts the associations in the forget set, a Retention Module that preserves performance on the retain set, and a Consistency Module that maintains consistency with the original model. Extensive experiments on the CIFAR-100 and Flickr30K datasets across four CLIP downstream tasks demonstrate that CLIPErase effectively forgets designated associations in zero-shot tasks for multimodal samples, while preserving the model's performance on the retain set after unlearning.
Authors: Guixian Xu, Jinglai Li, Junqi Tang
Abstract: Equivariant Imaging (EI) regularization has become the de-facto technique for unsupervised training of deep imaging networks, without any need of ground-truth data. Observing that the EI-based unsupervised training paradigm currently has significant computational redundancy leading to inefficiency in high-dimensional applications, we propose a sketched EI regularization which leverages the randomized sketching techniques for acceleration. We apply our sketched EI regularization to develop an accelerated deep internal learning framework, which can be efficiently applied for test-time network adaptation. Additionally, for network adaptation tasks, we propose a parameter-efficient approach to accelerate both EI and Sketched-EI via optimizing only the normalization layers. Our numerical study on X-ray CT and multicoil magnetic resonance image reconstruction tasks demonstrate that our approach can achieve significant computational acceleration over standard EI counterpart in single-input setting and network adaptation at test time.
Authors: Rupak Majumdar, Mahmoud Salamati, Sadegh Soudjani
Abstract: Learning to control an unknown dynamical system with respect to high-level temporal specifications is an important problem in control theory. We present the first regret-free online algorithm for learning a controller for linear temporal logic (LTL) specifications for systems with unknown dynamics. We assume that the underlying (unknown) dynamics is modeled by a finite-state and action Markov decision process (MDP). Our core technical result is a regret-free learning algorithm for infinite-horizon reach-avoid problems on MDPs. For general LTL specifications, we show that the synthesis problem can be reduced to a reach-avoid problem once the graph structure is known. Additionally, we provide an algorithm for learning the graph structure, assuming knowledge of a minimum transition probability, which operates independently of the main regret-free algorithm. Our LTL controller synthesis algorithm provides sharp bounds on how close we are to achieving optimal behavior after a finite number of learning episodes. In contrast, previous algorithms for LTL synthesis only provide asymptotic guarantees, which give no insight into the transient performance during the learning phase.
Authors: Nicholas Konz, Richard Osuala, Preeti Verma, Yuwen Chen, Hanxue Gu, Haoyu Dong, Yaqian Chen, Andrew Marshall, Lidia Garrucho, Kaisar Kushibar, Daniel M. Lang, Gene S. Kim, Lars J. Grimm, John M. Lewin, James S. Duncan, Julia A. Schnabel, Oliver Diaz, Karim Lekadir, Maciej A. Mazurowski
Abstract: Determining whether two sets of images belong to the same or different distributions or domains is a crucial task in modern medical image analysis and deep learning; for example, to evaluate the output quality of image generative models. Currently, metrics used for this task either rely on the (potentially biased) choice of some downstream task, such as segmentation, or adopt task-independent perceptual metrics (e.g., Fr\'echet Inception Distance/FID) from natural imaging, which we show insufficiently capture anatomical features. To this end, we introduce a new perceptual metric tailored for medical images, FRD (Fr\'echet Radiomic Distance), which utilizes standardized, clinically meaningful, and interpretable image features. We show that FRD is superior to other image distribution metrics for a range of medical imaging applications, including out-of-domain (OOD) detection, the evaluation of image-to-image translation (by correlating more with downstream task performance as well as anatomical consistency and realism), and the evaluation of unconditional image generation. Moreover, FRD offers additional benefits such as stability and computational efficiency at low sample sizes, sensitivity to image corruptions and adversarial attacks, feature interpretability, and correlation with radiologist-perceived image quality. Additionally, we address key gaps in the literature by presenting an extensive framework for the multifaceted evaluation of image similarity metrics in medical imaging -- including the first large-scale comparative study of generative models for medical image translation -- and release an accessible codebase to facilitate future research. Our results are supported by thorough experiments spanning a variety of datasets, modalities, and downstream tasks, highlighting the broad potential of FRD for medical image analysis.
Authors: Shuangfei Zhai, Ruixiang Zhang, Preetum Nakkiran, David Berthelot, Jiatao Gu, Huangjie Zheng, Tianrong Chen, Miguel Angel Bautista, Navdeep Jaitly, Josh Susskind
Abstract: Normalizing Flows (NFs) are likelihood-based models for continuous inputs. They have demonstrated promising results on both density estimation and generative modeling tasks, but have received relatively little attention in recent years. In this work, we demonstrate that NFs are more powerful than previously believed. We present TarFlow: a simple and scalable architecture that enables highly performant NF models. TarFlow can be thought of as a Transformer-based variant of Masked Autoregressive Flows (MAFs): it consists of a stack of autoregressive Transformer blocks on image patches, alternating the autoregression direction between layers. TarFlow is straightforward to train end-to-end, and capable of directly modeling and generating pixels. We also propose three key techniques to improve sample quality: Gaussian noise augmentation during training, a post training denoising procedure, and an effective guidance method for both class-conditional and unconditional settings. Putting these together, TarFlow sets new state-of-the-art results on likelihood estimation for images, beating the previous best methods by a large margin, and generates samples with quality and diversity comparable to diffusion models, for the first time with a stand-alone NF model. We make our code available at https://github.com/apple/ml-tarflow.
Authors: Semih Cayci
Abstract: We analyze the convergence of Gauss-Newton dynamics for training neural networks with smooth activation functions. In the underparameterized regime, the Gauss-Newton gradient flow induces a Riemannian gradient flow on a low-dimensional, smooth, embedded submanifold of the Euclidean output space. Using tools from Riemannian optimization, we prove \emph{last-iterate} convergence of the Riemannian gradient flow to the optimal in-class predictor at an \emph{exponential rate} that is independent of the conditioning of the Gram matrix, \emph{without} requiring explicit regularization. We further characterize the critical impacts of the neural network scaling factor and the initialization on the convergence behavior. In the overparameterized regime, we show that the Levenberg-Marquardt dynamics with an appropriately chosen damping schedule yields fast convergence rate despite potentially ill-conditioned neural tangent kernel matrices, analogous to the underparameterized regime. These findings demonstrate the potential of Gauss-Newton methods for efficiently optimizing neural networks in the near-initialization regime, particularly in ill-conditioned problems where kernel and Gram matrices have small singular values.
Authors: Zhuohao Yu, Weizheng Gu, Yidong Wang, Xingru Jiang, Zhengran Zeng, Jindong Wang, Wei Ye, Shikun Zhang
Abstract: Large Language Models excel at code generation yet struggle with complex programming tasks that demand sophisticated reasoning. To bridge this gap, traditional process supervision relies on learned reward models requiring costly training data and suffering from reward misalignment, while outcome supervision fails for complex tasks needing coordinated intermediate steps. We introduce Outcome Refining Process Supervision, which unifies process and outcome supervision by leveraging executable verification: a tree-structured search framework generates strategic alternatives, profiles execution metrics, and scores candidates via self-critique mechanisms that integrate runtime feedback with reasoning. Experiments across 5 models and 3 benchmarks show consistent gains, with 26.9% higher correctness and 42.2% improved code efficiency. The results demonstrate that ORPS enables LLMs to overcome local optima in code generation, suggesting a promising direction for combining verifiable outcomes with structured reasoning to tackle complex challenges. We open-source at: https://github.com/zhuohaoyu/ORPS
Authors: Wei Liu, Junlong Li, Xiwen Zhang, Fan Zhou, Yu Cheng, Junxian He
Abstract: Self-evolving trainin--where models iteratively learn from their own outputs--has emerged as a key approach for complex reasoning tasks, addressing the scarcity of high-quality chain-of-thought data. However, its effectiveness in multimodal reasoning, a domain more intricate than text-only reasoning, remains underexplored, and the understanding of critical factors in this training paradigm remains limited. Furthermore, a central challenge for this training method is performance saturation, which impedes further improvements and scalability. Inspired by reinforcement learning (RL), in this paper, we reframe self-evolving training for multimodal reasoning through the lens of RL, identifying three pivotal factors: Training Method, Reward Model, and Prompt Variation. Through systematic analysis, we establish relatively optimal design principles that significantly enhance multimodal reasoning capabilities. Moreover, delving deeper into training dynamics, we uncover the roots of saturation and propose a new automatic balancing mechanism to mitigate this limitation. Building on these insights, we propose M-STAR (Multimodal Self-evolving Training for Reasoning), a framework that achieves consistent performance gains across models of varying sizes and diverse benchmarks. All resources are made publicly available at https://mstar-lmm.github.io.
Authors: Haofei Yu, Zhaochen Hong, Zirui Cheng, Kunlun Zhu, Keyang Xuan, Jinwei Yao, Tao Feng, Jiaxuan You
Abstract: Large Language Models (LLMs) have demonstrated remarkable potential in scientific domains, yet a fundamental question remains unanswered: Can we simulate human research communities with LLMs? Addressing this question can deepen our understanding of the processes behind idea brainstorming and inspire the automatic discovery of novel scientific insights. In this work, we propose ResearchTown, a multi-agent framework for research community simulation. Within this framework, the human research community is simplified as an agent-data graph, where researchers and papers are represented as agent-type and data-type nodes, respectively, and connected based on their collaboration relationships. We also introduce TextGNN, a text-based inference framework that models various research activities (e.g., paper reading, paper writing, and review writing) as special forms of a unified message-passing process on the agent-data graph. To evaluate the quality of the research community simulation, we present ResearchBench, a benchmark that uses a node-masking prediction task for scalable and objective assessment based on similarity. Our experiments reveal three key findings: (1) ResearchTown can provide a realistic simulation of collaborative research activities, including paper writing and review writing; (2) ResearchTown can maintain robust simulation with multiple researchers and diverse papers; (3) ResearchTown can generate interdisciplinary research ideas that potentially inspire pioneering research directions.
Authors: S. V. Kozyrev
Abstract: Explanation of grokking (delayed generalization) in learning is given by modeling grokking by the stochastic gradient Langevin dynamics (Brownian motion) and applying the ideas of thermodynamics.
Authors: Kainan Liu, Yong Zhang, Ning Cheng, Zhitao Li, Shaojun Wang, Jing Xiao
Abstract: Recent studies have demonstrated that many layers are functionally redundant in large language models (LLMs), enabling model compression by removing these layers to reduce inference cost. While such approaches can improve efficiency, indiscriminate layer pruning often results in significant performance degradation. In this paper, we propose GRASP (Gradient-based Retention of Adaptive Singular Parameters), a novel compression framework that mitigates this issue by preserving sensitivity-aware singular values. Unlike direct layer pruning, GRASP leverages gradient-based attribution on a small calibration dataset to adaptively identify and retain critical singular components. By replacing redundant layers with only a minimal set of parameters, GRASP achieves efficient compression while maintaining strong performance with minimal overhead. Experiments across multiple LLMs show that GRASP consistently outperforms existing compression methods, achieving 90% of the original model's performance under a 20% compression ratio.
Authors: Tao Feng, Wei Li, Didi Zhu, Hangjie Yuan, Wendi Zheng, Dan Zhang, Jie Tang
Abstract: Backpropagation provides a generalized configuration for overcoming catastrophic forgetting. Optimizers such as SGD and Adam are commonly used for weight updates in continual learning and continual pre-training. However, access to gradient information is not always feasible in practice due to black-box APIs, hardware constraints, or non-differentiable systems, a challenge we refer to as the gradient bans. To bridge this gap, we introduce ZeroFlow, the first benchmark designed to evaluate gradient-free optimization algorithms for overcoming forgetting. ZeroFlow examines a suite of forward pass-based methods across various algorithms, forgetting scenarios, and datasets. Our results show that forward passes alone can be sufficient to mitigate forgetting. We uncover novel optimization principles that highlight the potential of forward pass-based methods in mitigating forgetting, managing task conflicts, and reducing memory demands. Additionally, we propose new enhancements that further improve forgetting resistance using only forward passes. This work provides essential tools and insights to advance the development of forward-pass-based methods for continual learning.
Authors: Zhao Yang, Bing Su, Jiahao Chen, Ji-Rong Wen
Abstract: Predicting multiple functions labeled with Enzyme Commission (EC) numbers from the enzyme sequence is of great significance but remains a challenge due to its sparse multi-label classification nature, i.e., each enzyme is typically associated with only a few labels out of more than 6000 possible EC numbers. However, existing machine learning algorithms generally learn a fixed global representation for each enzyme to classify all functions, thereby they lack interpretability and the fine-grained information of some function-specific local residue fragments may be overwhelmed. Here we present an attention-based framework, namely ProtDETR (Protein Detection Transformer), by casting enzyme function prediction as a detection problem. It uses a set of learnable functional queries to adaptatively extract different local representations from the sequence of residue-level features for predicting different EC numbers. ProtDETR not only significantly outperforms existing deep learning-based enzyme function prediction methods, but also provides a new interpretable perspective on automatically detecting different local regions for identifying different functions through cross-attentions between queries and residue-level features. Code is available at https://github.com/yangzhao1230/ProtDETR.
Authors: Rachael L. Fleurence, Dalia Dawoud, Jiang Bian, Mitchell K. Higashi, Xiaoyan Wang, Hua Xu, Jagpreet Chhatwal, Turgay Ayer
Abstract: Introduction: Generative artificial intelligence (AI), particularly large language models (LLMs), holds significant promise for Health Economics and Outcomes Research (HEOR). However, standardized reporting guidance for LLM-assisted research is lacking. This article introduces the ELEVATE GenAI framework and checklist - reporting guidelines specifically designed for HEOR studies involving LLMs. Methods: The framework was developed through a targeted literature review of existing reporting guidelines, AI evaluation frameworks, and expert input from the ISPOR Working Group on Generative AI. It comprises ten domains, including model characteristics, accuracy, reproducibility, and fairness and bias. The accompanying checklist translates the framework into actionable reporting items. To illustrate its use, the framework was applied to two published HEOR studies: one focused on systematic literature review tasks and the other on economic modeling. Results: The ELEVATE GenAI framework offers a comprehensive structure for reporting LLM-assisted HEOR research, while the checklist facilitates practical implementation. Its application to the two case studies demonstrates its relevance and usability across different HEOR contexts. Limitations: Although the framework provides robust reporting guidance, further empirical testing is needed to assess its validity, completeness, usability, as well as its generalizability across diverse HEOR use cases. Conclusion: The ELEVATE GenAI framework and checklist address a critical gap by offering structured guidance for transparent, accurate, and reproducible reporting of LLM-assisted HEOR research. Future work will focus on extensive testing and validation to support broader adoption and refinement.
Authors: Yuxin Zuo, Shang Qu, Yifei Li, Zhangren Chen, Xuekai Zhu, Ermo Hua, Kaiyan Zhang, Ning Ding, Bowen Zhou
Abstract: We introduce MedXpertQA, a highly challenging and comprehensive benchmark to evaluate expert-level medical knowledge and advanced reasoning. MedXpertQA includes 4,460 questions spanning 17 specialties and 11 body systems. It includes two subsets, Text for text evaluation and MM for multimodal evaluation. Notably, MM introduces expert-level exam questions with diverse images and rich clinical information, including patient records and examination results, setting it apart from traditional medical multimodal benchmarks with simple QA pairs generated from image captions. MedXpertQA applies rigorous filtering and augmentation to address the insufficient difficulty of existing benchmarks like MedQA, and incorporates specialty board questions to improve clinical relevance and comprehensiveness. We perform data synthesis to mitigate data leakage risk and conduct multiple rounds of expert reviews to ensure accuracy and reliability. We evaluate 18 leading models on \benchmark. Moreover, medicine is deeply connected to real-world decision-making, providing a rich and representative setting for assessing reasoning abilities beyond mathematics and code. To this end, we develop a reasoning-oriented subset to facilitate the assessment of o1-like models. Code and data are available at: https://github.com/TsinghuaC3I/MedXpertQA
Authors: Grigory Bartosh, Dmitry Vetrov, Christian A. Naesseth
Abstract: The Latent Stochastic Differential Equation (SDE) is a powerful tool for time series and sequence modeling. However, training Latent SDEs typically relies on adjoint sensitivity methods, which depend on simulation and backpropagation through approximate SDE solutions, which limit scalability. In this work, we propose SDE Matching, a new simulation-free method for training Latent SDEs. Inspired by modern Score- and Flow Matching algorithms for learning generative dynamics, we extend these ideas to the domain of stochastic dynamics for time series and sequence modeling, eliminating the need for costly numerical simulations. Our results demonstrate that SDE Matching achieves performance comparable to adjoint sensitivity methods while drastically reducing computational complexity.
Authors: Zhichen Dong, Zhanhui Zhou, Zhixuan Liu, Chao Yang, Chaochao Lu
Abstract: In this work, we argue that large language models (LLMs), though trained to predict only the next token, exhibit emergent planning behaviors: $\textbf{their hidden representations encode future outputs beyond the next token}$. Through simple probing, we demonstrate that LLM prompt representations encode global attributes of their entire responses, including $\textit{structure attributes}$ (e.g., response length, reasoning steps), $\textit{content attributes}$ (e.g., character choices in storywriting, multiple-choice answers at the end of response), and $\textit{behavior attributes}$ (e.g., answer confidence, factual consistency). In addition to identifying response planning, we explore how it scales with model size across tasks and how it evolves during generation. The findings that LLMs plan ahead for the future in their hidden representations suggest potential applications for improving transparency and generation control.
Authors: Hanna M. Dettki, Brenden M. Lake, Charley M. Wu, Bob Rehder
Abstract: Causal reasoning is a core component of intelligence. Large language models (LLMs) have shown impressive capabilities in generating human-like text, raising questions about whether their responses reflect true understanding or statistical patterns. We compared causal reasoning in humans and four LLMs using tasks based on collider graphs, rating the likelihood of a query variable occurring given evidence from other variables. LLMs' causal inferences ranged from often nonsensical (GPT-3.5) to human-like to often more normatively aligned than those of humans (GPT-4o, Gemini-Pro, and Claude). Computational model fitting showed that one reason for GPT-4o, Gemini-Pro, and Claude's superior performance is they didn't exhibit the "associative bias" that plagues human causal reasoning. Nevertheless, even these LLMs did not fully capture subtler reasoning patterns associated with collider graphs, such as "explaining away".
Authors: Edoardo Botta, Yuchen Li, Aashay Mehta, Jordan T. Ash, Cyril Zhang, Andrej Risteski
Abstract: Recently, a plethora of works have proposed inference-time algorithms (e.g. best-of-n), which incorporate verifiers to assist the generation process. Their quality-efficiency trade-offs have been empirically benchmarked on a variety of constrained generation tasks, but the algorithmic design landscape is still largely poorly understood. In this paper, we develop a mathematical framework for reasoning about constrained generation using a pre-trained language model generator oracle and a process verifier--which can decide whether a prefix can be extended to a string which satisfies the constraints of choice. We show that even in very simple settings, access to a verifier can render an intractable problem (information-theoretically or computationally) to a tractable one. In fact, we show even simple algorithms, like tokenwise rejection sampling, can enjoy significant benefits from access to a verifier. Empirically, we show that a natural modification of tokenwise rejection sampling, in which the sampler is allowed to "backtrack" (i.e., erase the final few generated tokens) has robust and substantive benefits over natural baselines (e.g. (blockwise) rejection sampling, nucleus sampling)--both in terms of computational efficiency, accuracy and diversity.
Authors: Yupeng Hou, Jianmo Ni, Zhankui He, Noveen Sachdeva, Wang-Cheng Kang, Ed H. Chi, Julian McAuley, Derek Zhiyuan Cheng
Abstract: Generative recommendation (GR) is an emerging paradigm where user actions are tokenized into discrete token patterns and autoregressively generated as predictions. However, existing GR models tokenize each action independently, assigning the same fixed tokens to identical actions across all sequences without considering contextual relationships. This lack of context-awareness can lead to suboptimal performance, as the same action may hold different meanings depending on its surrounding context. To address this issue, we propose ActionPiece to explicitly incorporate context when tokenizing action sequences. In ActionPiece, each action is represented as a set of item features. Given the action sequence corpora, we construct the vocabulary by merging feature patterns as new tokens, based on their co-occurrence frequency both within individual sets and across adjacent sets. Considering the unordered nature of feature sets, we further introduce set permutation regularization, which produces multiple segmentations of action sequences with the same semantics. Our code is available at: https://github.com/google-deepmind/action_piece.
Authors: Yi Xu, Laura Ruis, Tim Rockt\"aschel, Robert Kirk
Abstract: Automatic evaluation methods based on large language models (LLMs) are emerging as the standard tool for assessing the instruction-following abilities of LLM-based agents. The most common method in this paradigm, pairwise comparisons with a baseline model, critically depends on the assumption of transitive preferences. However, the validity of this assumption remains largely unexplored. In this study, we investigate the presence of non-transitivity within the AlpacaEval framework and analyze its effects on model rankings. We find that LLM judges exhibit non-transitive preferences, leading to rankings that are sensitive to the choice of the baseline model. To mitigate this issue, we show that round-robin tournaments combined with Bradley-Terry models of preference can produce more reliable rankings. Notably, our method increases both the Spearman correlation and the Kendall correlation with Chatbot Arena (95.0% -> 96.4% and 82.1% -> 86.3% respectively). To address the computational cost of round-robin tournaments, we propose Swiss-Wise Iterative Matchmaking (Swim) tournaments, using a dynamic matching strategy to capture the benefits of round-robin tournaments while maintaining computational efficiency.
Authors: Zhihang Liu, Chen-Wei Xie, Bin Wen, Feiwu Yu, Jixuan Chen, Pandeng Li, Boqiang Zhang, Nianzu Yang, Yinglu Li, Zuan Gao, Yun Zheng, Hongtao Xie
Abstract: Visual captioning benchmarks have become outdated with the emergence of modern multimodal large language models (MLLMs), as the brief ground-truth sentences and traditional metrics fail to assess detailed captions effectively. While recent benchmarks attempt to address this by focusing on keyword extraction or object-centric evaluation, they remain limited to vague-view or object-view analyses and incomplete visual element coverage. In this paper, we introduce CAPability, a comprehensive multi-view benchmark for evaluating visual captioning across 12 dimensions spanning six critical views. We curate nearly 11K human-annotated images and videos with visual element annotations to evaluate the generated captions. CAPability stably assesses both the correctness and thoroughness of captions with \textit{precision} and \textit{hit} metrics. By converting annotations to QA pairs, we further introduce a heuristic metric, \textit{know but cannot tell} ($K\bar{T}$), indicating a significant performance gap between QA and caption capabilities. Our work provides a holistic analysis of MLLMs' captioning abilities, as we identify their strengths and weaknesses across various dimensions, guiding future research to enhance specific aspects of their capabilities.
Authors: Matthieu Meeus, Lukas Wutschitz, Santiago Zanella-B\'eguelin, Shruti Tople, Reza Shokri
Abstract: How much information about training samples can be leaked through synthetic data generated by Large Language Models (LLMs)? Overlooking the subtleties of information flow in synthetic data generation pipelines can lead to a false sense of privacy. In this paper, we assume an adversary has access to some synthetic data generated by a LLM. We design membership inference attacks (MIAs) that target the training data used to fine-tune the LLM that is then used to synthesize data. The significant performance of our MIA shows that synthetic data leak information about the training data. Further, we find that canaries crafted for model-based MIAs are sub-optimal for privacy auditing when only synthetic data is released. Such out-of-distribution canaries have limited influence on the model's output when prompted to generate useful, in-distribution synthetic data, which drastically reduces their effectiveness. To tackle this problem, we leverage the mechanics of auto-regressive models to design canaries with an in-distribution prefix and a high-perplexity suffix that leave detectable traces in synthetic data. This enhances the power of data-based MIAs and provides a better assessment of the privacy risks of releasing synthetic data generated by LLMs.
Authors: Christian Lange, Max Hamilton, Elijah Cole, Alexander Shepard, Samuel Heinrich, Angela Zhu, Subhransu Maji, Grant Van Horn, Oisin Mac Aodha
Abstract: Knowing where a particular species can or cannot be found on Earth is crucial for ecological research and conservation efforts. By mapping the spatial ranges of all species, we would obtain deeper insights into how global biodiversity is affected by climate change and habitat loss. However, accurate range estimates are only available for a relatively small proportion of all known species. For the majority of the remaining species, we typically only have a small number of records denoting the spatial locations where they have previously been observed. We outline a new approach for few-shot species range estimation to address the challenge of accurately estimating the range of a species from limited data. During inference, our model takes a set of spatial locations as input, along with optional metadata such as text or an image, and outputs a species encoding that can be used to predict the range of a previously unseen species in a feedforward manner. We evaluate our approach on two challenging benchmarks, where we obtain state-of-the-art range estimation performance, in a fraction of the compute time, compared to recent alternative approaches.
Authors: John Burden, Marko Te\v{s}i\'c, Lorenzo Pacchiardi, Jos\'e Hern\'andez-Orallo
Abstract: Research in AI evaluation has grown increasingly complex and multidisciplinary, attracting researchers with diverse backgrounds and objectives. As a result, divergent evaluation paradigms have emerged, often developing in isolation, adopting conflicting terminologies, and overlooking each other's contributions. This fragmentation has led to insular research trajectories and communication barriers both among different paradigms and with the general public, contributing to unmet expectations for deployed AI systems. To help bridge this insularity, in this paper we survey recent work in the AI evaluation landscape and identify six main paradigms. We characterise major recent contributions within each paradigm across key dimensions related to their goals, methodologies and research cultures. By clarifying the unique combination of questions and approaches associated with each paradigm, we aim to increase awareness of the breadth of current evaluation approaches and foster cross-pollination between different paradigms. We also identify potential gaps in the field to inspire future research directions.
Authors: Bojana Ba\v{s}aragin, Darija Medvecki, Gorana Goji\'c, Milena Oparnica, Dragi\v{s}a Mi\v{s}kovi\'c
Abstract: This study introduces a novel natural language processing pipeline that enhances customer service efficiency at Telekom Srbija, a leading Serbian telecommunications company, through automated email topic detection and labeling. Central to the pipeline is BERTopic, a modular framework that allows unsupervised topic modeling. After a series of preprocessing and postprocessing steps, we assign one of 12 topics and several additional labels to incoming emails, allowing customer service to filter and access them through a custom-made application. While applied to Serbian, the methodology is conceptually language-agnostic and can be readily adapted to other languages, particularly those that are low-resourced and morphologically rich. The system performance was evaluated by assessing the speed and correctness of the automatically assigned topics, with a weighted average processing time of 0.041 seconds per email and a weighted average F1 score of 0.96. The system now operates in the company's production environment, streamlining customer service operations through automated email classification.
Authors: Jiawei Zhang, Xuan Yang, Taiqi Wang, Yu Yao, Aleksandr Petiushko, Bo Li
Abstract: Traditional autonomous driving systems often struggle to connect high-level reasoning with low-level control, leading to suboptimal and sometimes unsafe behaviors. Recent advances in multimodal large language models (MLLMs), which process both visual and textual data, offer an opportunity to unify perception and reasoning. However, effectively embedding precise safety knowledge into MLLMs for autonomous driving remains a significant challenge. To address this, we propose SafeAuto, a framework that enhances MLLM-based autonomous driving by incorporating both unstructured and structured knowledge. First, we introduce a Position-Dependent Cross-Entropy (PDCE) loss to improve low-level control signal predictions when values are represented as text. Second, to explicitly integrate safety knowledge, we develop a reasoning component that translates traffic rules into first-order logic (e.g., "red light $\implies$ stop") and embeds them into a probabilistic graphical model (e.g., Markov Logic Network) to verify predicted actions using recognized environmental attributes. Additionally, our Multimodal Retrieval-Augmented Generation (RAG) model leverages video, control signals, and environmental attributes to learn from past driving experiences. Integrating PDCE, MLN, and Multimodal RAG, SafeAuto outperforms existing baselines across multiple datasets, enabling more accurate, reliable, and safer autonomous driving. The code is available at https://github.com/AI-secure/SafeAuto.
Authors: Jiawei Zhang, Shuang Yang, Bo Li
Abstract: Large Language Model (LLM) agents equipped with external tools have become increasingly powerful for complex tasks such as web shopping, automated email replies, and financial trading. However, these advancements amplify the risks of adversarial attacks, especially when agents can access sensitive external functionalities. Nevertheless, manipulating LLM agents into performing targeted malicious actions or invoking specific tools remains challenging, as these agents extensively reason or plan before executing final actions. In this work, we present UDora, a unified red teaming framework designed for LLM agents that dynamically hijacks the agent's reasoning processes to compel malicious behavior. Specifically, UDora first generates the model's reasoning trace for the given task, then automatically identifies optimal points within this trace to insert targeted perturbations. The resulting perturbed reasoning is then used as a surrogate response for optimization. By iteratively applying this process, the LLM agent will then be induced to undertake designated malicious actions or to invoke specific malicious tools. Our approach demonstrates superior effectiveness compared to existing methods across three LLM agent datasets. The code is available at https://github.com/AI-secure/UDora.
Authors: Renato Lui Geh, Zilei Shao, Guy Van den Broeck
Abstract: Current LLM pipelines account for only one possible tokenization for a given string, ignoring exponentially many alternative tokenizations during training and inference. For example, the standard Llama3 tokenization of penguin is [p,enguin], yet [peng,uin] is another perfectly valid alternative. In this paper, we show that despite LLMs being trained solely on one tokenization, they still retain semantic understanding of other tokenizations, raising questions about their implications in LLM safety. Put succinctly, we answer the following question: can we adversarially tokenize an obviously malicious string to evade safety and alignment restrictions? We show that not only is adversarial tokenization an effective yet previously neglected axis of attack, but it is also competitive against existing state-of-the-art adversarial approaches without changing the text of the harmful request. We empirically validate this exploit across three state-of-the-art LLMs and adversarial datasets, revealing a previously unknown vulnerability in subword models.
Authors: Ruchi Bhatt, Shreya Bansal, Amanpreet Chander, Rupinder Kaur, Malya Singh, Mohan Kankanhalli, Abdulmotaleb El Saddik, Mukesh Kumar Saini
Abstract: Understanding plant growth dynamics is essential for applications in agriculture and plant phenotyping. We present the Growth Modelling (GroMo) challenge, which is designed for two primary tasks: (1) plant age prediction and (2) leaf count estimation, both essential for crop monitoring and precision agriculture. For this challenge, we introduce GroMo25, a dataset with images of four crops: radish, okra, wheat, and mustard. Each crop consists of multiple plants (p1, p2, ..., pn) captured over different days (d1, d2, ..., dm) and categorized into five levels (L1, L2, L3, L4, L5). Each plant is captured from 24 different angles with a 15-degree gap between images. Participants are required to perform both tasks for all four crops with these multiview images. We proposed a Multiview Vision Transformer (MVVT) model for the GroMo challenge and evaluated the crop-wise performance on GroMo25. MVVT reports an average MAE of 7.74 for age prediction and an MAE of 5.52 for leaf count. The GroMo Challenge aims to advance plant phenotyping research by encouraging innovative solutions for tracking and predicting plant growth. The GitHub repository is publicly available at https://github.com/mriglab/GroMo-Plant-Growth-Modeling-with-Multiview-Images.
URLs: https://github.com/mriglab/GroMo-Plant-Growth-Modeling-with-Multiview-Images.
Authors: Andrea Montanari, Viet Vu
Abstract: Denoising diffusions sample from a probability distribution $\mu$ in $\mathbb{R}^d$ by constructing a stochastic process $({\hat{\boldsymbol x}}_t:t\ge 0)$ in $\mathbb{R}^d$ such that ${\hat{\boldsymbol x}}_0$ is easy to sample, but the distribution of $\hat{\boldsymbol x}_T$ at large $T$ approximates $\mu$. The drift ${\boldsymbol m}:\mathbb{R}^d\times\mathbb{R}\to\mathbb{R}^d$ of this diffusion process is learned my minimizing a score-matching objective. Is every probability distribution $\mu$, for which sampling is tractable, also amenable to sampling via diffusions? We provide evidence to the contrary by studying a probability distribution $\mu$ for which sampling is easy, but the drift of the diffusion process is intractable -- under a popular conjecture on information-computation gaps in statistical estimation. We show that there exist drifts that are superpolynomially close to the optimum value (among polynomial time drifts) and yet yield samples with distribution that is very far from the target one.
Authors: Gaotang Li, Yuzhong Chen, Hanghang Tong
Abstract: Language Models (LMs) often encounter knowledge conflicts when parametric memory contradicts contextual knowledge. Previous works attribute this conflict to the interplay between "memory heads" and "context heads", attention heads assumed to promote either memory or context exclusively. In this study, we go beyond this fundamental assumption by uncovering a critical phenomenon we term the superposition of contextual information and parametric memory, where highly influential attention heads simultaneously contribute to both memory and context. Building upon this insight, we propose Just Run Twice (JuICE), a test-time attention intervention method that steers LMs toward either parametric beliefs or contextual knowledge without requiring fine-tuning. JuICE identifies a set of reliable attention heads and leverages a dual-run approach to mitigate the superposition effects. Extensive experiments across 11 datasets and 6 model architectures demonstrate that JuICE sets the new state-of-the-art performance and robust generalization, achieving significant and consistent improvement across different domains under various conflict types. Finally, we theoretically analyze knowledge conflict and the superposition of contextual information and parametric memory in attention heads, which further elucidates the effectiveness of JuICE in these settings. Our code is available at https://github.com/GaotangLi/JUICE.
Authors: Milind Nakul, Vidya Muthukumar, Ashwin Pananjady
Abstract: Suppose we observe a trajectory of length $n$ from an exponentially $\alpha$-mixing stochastic process over a finite but potentially large state space. We consider the problem of estimating the probability mass placed by the stationary distribution of any such process on elements that occur with a certain frequency in the observed sequence. We estimate this vector of probabilities in total variation distance, showing universal consistency in $n$ and recovering known results for i.i.d. sequences as special cases. Our proposed methodology -- implementable in linear time -- carefully combines the plug-in (or empirical) estimator with a recently-proposed modification of the Good--Turing estimator called WingIt, which was originally developed for Markovian sequences. En route to controlling the error of our estimator, we develop new performance bounds on WingIt and the plug-in estimator for exponentially $\alpha$-mixing stochastic processes. Importantly, the extensively used method of Poissonization can no longer be applied in our non i.i.d. setting, and so we develop complementary tools -- including concentration inequalities for a natural self-normalized statistic of mixing sequences -- that may prove independently useful in the design and analysis of estimators for related problems. Simulation studies corroborate our theoretical findings.
Authors: Hang Li, Xiao Wang, Bevan Koopman, Guido Zuccon
Abstract: Scaling dense retrievers to larger large language model (LLM) backbones has been a dominant strategy for improving their retrieval effectiveness. However, this has substantial cost implications: larger backbones require more expensive hardware (e.g. GPUs with more memory) and lead to higher indexing and querying costs (latency, energy consumption). In this paper, we challenge this paradigm by introducing PromptPRF, a feature-based pseudo-relevance feedback (PRF) framework that enables small LLM-based dense retrievers to achieve effectiveness comparable to much larger models. PromptPRF uses LLMs to extract query-independent, structured and unstructured features (e.g., entities, summaries, chain-of-thought keywords, essay) from top-ranked documents. These features are generated offline and integrated into dense query representations via prompting, enabling efficient retrieval without additional training. Unlike prior methods such as GRF, which rely on online, query-specific generation and sparse retrieval, PromptPRF decouples feedback generation from query processing and supports dense retrievers in a fully zero-shot setting. Experiments on TREC DL and BEIR benchmarks demonstrate that PromptPRF consistently improves retrieval effectiveness and offers favourable cost-effectiveness trade-offs. We further present ablation studies to understand the role of positional feedback and analyse the interplay between feature extractor size, PRF depth, and model performance. Our findings demonstrate that with effective PRF design, scaling the retriever is not always necessary, narrowing the gap between small and large models while reducing inference cost.
Authors: Sungyeon Kim, Xinliang Zhu, Xiaofan Lin, Muhammet Bastan, Douglas Gray, Suha Kwak
Abstract: Generative retrieval is an emerging approach in information retrieval that generates identifiers (IDs) of target data based on a query, providing an efficient alternative to traditional embedding-based retrieval methods. However, existing models are task-specific and fall short of embedding-based retrieval in performance. This paper proposes GENIUS, a universal generative retrieval framework supporting diverse tasks across multiple modalities and domains. At its core, GENIUS introduces modality-decoupled semantic quantization, transforming multimodal data into discrete IDs encoding both modality and semantics. Moreover, to enhance generalization, we propose a query augmentation that interpolates between a query and its target, allowing GENIUS to adapt to varied query forms. Evaluated on the M-BEIR benchmark, it surpasses prior generative methods by a clear margin. Unlike embedding-based retrieval, GENIUS consistently maintains high retrieval speed across database size, with competitive performance across multiple benchmarks. With additional re-ranking, GENIUS often achieves results close to those of embedding-based methods while preserving efficiency.
Authors: Mateusz Pach, Shyamgopal Karthik, Quentin Bouniot, Serge Belongie, Zeynep Akata
Abstract: Given that interpretability and steerability are crucial to AI safety, Sparse Autoencoders (SAEs) have emerged as a tool to enhance them in Large Language Models (LLMs). In this work, we extend the application of SAEs to Vision-Language Models (VLMs), such as CLIP, and introduce a comprehensive framework for evaluating monosemanticity at the neuron-level in vision representations. To ensure that our evaluation aligns with human perception, we propose a benchmark derived from a large-scale user study. Our experimental results reveal that SAEs trained on VLMs significantly enhance the monosemanticity of individual neurons, with sparsity and wide latents being the most influential factors. Notably, we demonstrate that applying SAE interventions on CLIP's vision encoder directly steers multimodal LLM outputs (e.g., LLaVA), without any modifications to the underlying model. These findings emphasize the practicality and efficacy of SAEs as an unsupervised tool for enhancing both interpretability and control of VLMs. Code is available at https://github.com/ExplainableML/sae-for-vlm.
Authors: Jakiw Pidstrigach, Elizabeth Baker, Carles Domingo-Enrich, George Deligiannidis, Nikolas N\"usken
Abstract: In generative modelling and stochastic optimal control, a central computational task is to modify a reference diffusion process to maximise a given terminal-time reward. Most existing methods require this reward to be differentiable, using gradients to steer the diffusion towards favourable outcomes. However, in many practical settings, like diffusion bridges, the reward is singular, taking an infinite value if the target is hit and zero otherwise. We introduce a novel framework, based on Malliavin calculus and centred around a generalisation of the Tweedie score formula to nonlinear stochastic differential equations, that enables the development of methods robust to such singularities. This allows our approach to handle a broad range of applications, like diffusion bridges, or adding conditional controls to an already trained diffusion model. We demonstrate that our approach offers stable and reliable training, outperforming existing techniques. As a byproduct, we also introduce a novel score matching objective. Our loss functions are formulated such that they could readily be extended to manifold-valued and infinite dimensional diffusions.
Authors: Sanchit Kabra, Akshita Jha, Chandan K. Reddy
Abstract: Recent advances in large-scale generative language models have shown that reasoning capabilities can significantly improve model performance across a variety of tasks. However, the impact of reasoning on a model's ability to mitigate stereotypical responses remains largely underexplored. In this work, we investigate the crucial relationship between a model's reasoning ability and fairness, and ask whether improved reasoning capabilities can mitigate harmful stereotypical responses, especially those arising due to shallow or flawed reasoning. We conduct a comprehensive evaluation of multiple open-source LLMs, and find that larger models with stronger reasoning abilities exhibit substantially lower stereotypical bias on existing fairness benchmarks. Building on this insight, we introduce ReGiFT -- Reasoning Guided Fine-Tuning, a novel approach that extracts structured reasoning traces from advanced reasoning models and infuses them into models that lack such capabilities. We use only general-purpose reasoning and do not require any fairness-specific supervision for bias mitigation. Notably, we see that models fine-tuned using ReGiFT not only improve fairness relative to their non-reasoning counterparts but also outperform advanced reasoning models on fairness benchmarks. We also analyze how variations in the correctness of the reasoning traces and their length influence model fairness and their overall performance. Our findings highlight that enhancing reasoning capabilities is an effective, fairness-agnostic strategy for mitigating stereotypical bias caused by reasoning flaws.
Authors: Xinyu Wang, Jijun Chi, Zhenghan Tai, Tung Sum Thomas Kwok, Muzhi Li, Zhuhong Li, Hailin He, Yuchen Hua, Peng Lu, Suyuchen Wang, Yihong Wu, Jerry Huang, Jingrui Tian, Fengran Mo, Yufei Cui, Ling Zhou
Abstract: Leveraging large language models in real-world settings often entails a need to utilize domain-specific data and tools in order to follow the complex regulations that need to be followed for acceptable use. Within financial sectors, modern enterprises increasingly rely on Retrieval-Augmented Generation (RAG) systems to address complex compliance requirements in financial document workflows. However, existing solutions struggle to account for the inherent heterogeneity of data (e.g., text, tables, diagrams) and evolving nature of regulatory standards used in financial filings, leading to compromised accuracy in critical information extraction. We propose the FinSage framework as a solution, utilizing a multi-aspect RAG framework tailored for regulatory compliance analysis in multi-modal financial documents. FinSage introduces three innovative components: (1) a multi-modal pre-processing pipeline that unifies diverse data formats and generates chunk-level metadata summaries, (2) a multi-path sparse-dense retrieval system augmented with query expansion (HyDE) and metadata-aware semantic search, and (3) a domain-specialized re-ranking module fine-tuned via Direct Preference Optimization (DPO) to prioritize compliance-critical content. Extensive experiments demonstrate that FinSage achieves an impressive recall of 92.51% on 75 expert-curated questions derived from surpasses the best baseline method on the FinanceBench question answering datasets by 24.06% in accuracy. Moreover, FinSage has been successfully deployed as financial question-answering agent in online meetings, where it has already served more than 1,200 people.
Authors: Wei-Bang Jiang, Xi Fu, Yi Ding, Cuntai Guan
Abstract: Multimodal physiological signals, such as EEG, ECG, EOG, and EMG, are crucial for healthcare and brain-computer interfaces. While existing methods rely on specialized architectures and dataset-specific fusion strategies, they struggle to learn universal representations that generalize across datasets and handle missing modalities at inference time. To address these issues, we propose PhysioOmni, a foundation model for multimodal physiological signal analysis that models both homogeneous and heterogeneous features to decouple multimodal signals and extract generic representations while maintaining compatibility with arbitrary missing modalities. PhysioOmni trains a decoupled multimodal tokenizer, enabling masked signal pre-training via modality-invariant and modality-specific objectives. To ensure adaptability to diverse and incomplete modality combinations, the pre-trained encoders undergo resilient fine-tuning with prototype alignment on downstream datasets. Extensive experiments on four downstream tasks, emotion recognition, sleep stage classification, motor prediction, and mental workload detection, demonstrate that PhysioOmni achieves state-of-the-art performance while maintaining strong robustness to missing modalities. Our code and model weights will be released.
Authors: Damir Filipovic, Paul Schneider
Abstract: We introduce kernel density machines (KDM), a nonparametric estimator of a Radon--Nikodym derivative, based on reproducing kernel Hilbert spaces. KDM applies to general probability measures on countably generated measurable spaces under minimal assumptions. For computational efficiency, we incorporate a low-rank approximation with precisely controlled error that grants scalability to large-sample settings. We provide rigorous theoretical guarantees, including asymptotic consistency, a functional central limit theorem, and finite-sample error bounds, establishing a strong foundation for practical use. Empirical results based on simulated and real data demonstrate the efficacy and precision of KDM.
Authors: Christian Kuehn, Sara-Viola Kuntz
Abstract: Neural Ordinary Differential Equations (Neural ODEs), which are the continuous-time analog of Residual Neural Networks (ResNets), have gained significant attention in recent years. Similarly, Neural Delay Differential Equations (Neural DDEs) can be interpreted as an infinite depth limit of Densely Connected Residual Neural Networks (DenseResNets). In contrast to traditional ResNet architectures, DenseResNets are feed-forward networks that allow for shortcut connections across all layers. These additional connections introduce memory in the network architecture, as typical in many modern architectures. In this work, we explore how the memory capacity in neural DDEs influences the universal approximation property. The key parameter for studying the memory capacity is the product $K \tau$ of the Lipschitz constant and the delay of the DDE. In the case of non-augmented architectures, where the network width is not larger than the input and output dimensions, neural ODEs and classical feed-forward neural networks cannot have the universal approximation property. We show that if the memory capacity $K\tau$ is sufficiently small, the dynamics of the neural DDE can be approximated by a neural ODE. Consequently, non-augmented neural DDEs with a small memory capacity also lack the universal approximation property. In contrast, if the memory capacity $K\tau$ is sufficiently large, we can establish the universal approximation property of neural DDEs for continuous functions. If the neural DDE architecture is augmented, we can expand the parameter regions in which universal approximation is possible. Overall, our results show that by increasing the memory capacity $K\tau$, the infinite-dimensional phase space of DDEs with positive delay $\tau>0$ is not sufficient to guarantee a direct jump transition to universal approximation, but only after a certain memory threshold, universal approximation holds.
Authors: Yanbin Wei, Xuehao Wang, Zhan Zhuang, Yang Chen, Shuhao Chen, Yulong Zhang, Yu Zhang, James Kwok
Abstract: Message-passing graph neural networks (MPNNs) and structural features (SFs) are cornerstones for the link prediction task. However, as a common and intuitive mode of understanding, the potential of visual perception has been overlooked in the MPNN community. For the first time, we equip MPNNs with vision structural awareness by proposing an effective framework called Graph Vision Network (GVN), along with a more efficient variant (E-GVN). Extensive empirical results demonstrate that with the proposed frameworks, GVN consistently benefits from the vision enhancement across seven link prediction datasets, including challenging large-scale graphs. Such improvements are compatible with existing state-of-the-art (SOTA) methods and GVNs achieve new SOTA results, thereby underscoring a promising novel direction for link prediction.
Authors: Miguel Aguilera, Sosuke Ito, Artemy Kolchinsky
Abstract: We propose a method for inferring entropy production (EP) in high-dimensional stochastic systems, including many-body systems and non-Markovian systems with long memory. Standard techniques for estimating EP become intractable in such systems due to computational and statistical limitations. We infer trajectory-level EP and lower bounds on average EP by exploiting a nonequilibrium analogue of the Maximum Entropy principle, along with convex duality. Our approach uses only samples of trajectory observables (such as spatiotemporal correlation functions). It does not require reconstruction of high-dimensional probability distributions or rate matrices, nor any special assumptions such as discrete states or multipartite dynamics. It may be used to compute a hierarchical decomposition of EP, reflecting contributions from different kinds of interactions, and it has an intuitive physical interpretation as a thermodynamic uncertainty relation. We demonstrate its numerical performance on a disordered nonequilibrium spin model with 1000 spins and a large neural spike-train dataset.
Authors: Maxence Verhaverbeke, Julie A. Gramaccia, Richard Khoury
Abstract: The 5W1H questions -- who, what, when, where, why and how -- are commonly used in journalism to ensure that an article describes events clearly and systematically. Answering them is a crucial prerequisites for tasks such as summarization, clustering, and news aggregation. In this paper, we design the first automated extraction pipeline to get 5W1H information from French news articles. To evaluate the performance of our algorithm, we also create a corpus of 250 Quebec news articles with 5W1H answers marked by four human annotators. Our results demonstrate that our pipeline performs as well in this task as the large language model GPT-4o.
Authors: Xiangqi Wang, Yue Huang, Yanbo Wang, Xiaonan Luo, Kehan Guo, Yujun Zhou, Xiangliang Zhang
Abstract: LLMs often need effective configurations, like temperature and reasoning steps, to handle tasks requiring sophisticated reasoning and problem-solving, ranging from joke generation to mathematical reasoning. Existing prompting approaches usually adopt general-purpose, fixed configurations that work 'well enough' across tasks but seldom achieve task-specific optimality. To address this gap, we introduce AdaReasoner, an LLM-agnostic plugin designed for any LLM to automate adaptive reasoning configurations for tasks requiring different types of thinking. AdaReasoner is trained using a reinforcement learning (RL) framework, combining a factorized action space with a targeted exploration strategy, along with a pretrained reward model to optimize the policy model for reasoning configurations with only a few-shot guide. AdaReasoner is backed by theoretical guarantees and experiments of fast convergence and a sublinear policy gap. Across six different LLMs and a variety of reasoning tasks, it consistently outperforms standard baselines, preserves out-of-distribution robustness, and yield gains on knowledge-intensive tasks through tailored prompts.
Authors: Charles Hong, Sahil Bhatia, Alvin Cheung, Yakun Sophia Shao
Abstract: Hardware accelerators, especially those designed for tensor processing, have become ubiquitous in today's computing landscape. However, even with significant efforts in building compilers, programming these tensor accelerators remains challenging, leaving much of their potential underutilized. Recently, large language models (LLMs), trained on large amounts of code, have shown significant promise in code generation and optimization tasks, but generating low-resource languages like specialized tensor accelerator code still poses a significant challenge. We tackle this challenge with Autocomp, an approach that empowers accelerator programmers to leverage domain knowledge and hardware feedback to optimize code via an automated LLM-driven search. We accomplish this by: 1) formulating each optimization pass as a structured two-phase prompt, divided into planning and code generation phases, 2) inserting domain knowledge during planning via a concise and adaptable optimization menu, and 3) integrating correctness and performance metrics from hardware as feedback at each search iteration. Across three categories of representative workloads and two different accelerators, we demonstrate that Autocomp-optimized code runs 5.6x (GEMM) and 2.7x (convolution) faster than the vendor-provided library, and outperforms expert-level hand-tuned code by 1.4x (GEMM), 1.1x (convolution), and 1.3x (fine-grained linear algebra). Additionally, we demonstrate that optimization schedules generated from Autocomp can be reused across similar tensor operations, improving speedups by up to 24% under a fixed sample budget.
Authors: Lianghui Zhu, Xitong Ling, Minxi Ouyang, Xiaoping Liu, Tian Guan, Mingxi Fu, Zhiqiang Cheng, Fanglei Fu, Maomao Zeng, Liming Liu, Song Duan, Qiang Huang, Ying Xiao, Jianming Li, Shanming Lu, Zhenghua Piao, Mingxi Zhu, Yibo Jin, Shan Xu, Qiming He, Yizhi Wang, Junru Cheng, Xuanyu Wang, Luxi Xie, Houqiang Li, Sufang Tian, Yonghong He
Abstract: Gastrointestinal (GI) diseases represent a clinically significant burden, necessitating precise diagnostic approaches to optimize patient outcomes. Conventional histopathological diagnosis suffers from limited reproducibility and diagnostic variability. To overcome these limitations, we develop Digepath, a specialized foundation model for GI pathology. Our framework introduces a dual-phase iterative optimization strategy combining pretraining with fine-screening, specifically designed to address the detection of sparsely distributed lesion areas in whole-slide images. Digepath is pretrained on over 353 million multi-scale images from 210,043 H&E-stained slides of GI diseases. It attains state-of-the-art performance on 33 out of 34 tasks related to GI pathology, including pathological diagnosis, protein expression status prediction, gene mutation prediction, and prognosis evaluation. We further translate the intelligent screening module for early GI cancer and achieve near-perfect 99.70% sensitivity across nine independent medical institutions. This work not only advances AI-driven precision pathology for GI diseases but also bridge critical gaps in histopathological practice.
Authors: Shriram M S, Xinyue Hao, Shihao Hou, Yang Lu, Laura Sevilla-Lara, Anurag Arnab, Shreyank N Gowda
Abstract: The success of the machine learning field has reliably depended on training on large datasets. While effective, this trend comes at an extraordinary cost. This is due to two deeply intertwined factors: the size of models and the size of datasets. While promising research efforts focus on reducing the size of models, the other half of the equation remains fairly mysterious. Indeed, it is surprising that the standard approach to training remains to iterate over and over, uniformly sampling the training dataset. In this paper we explore a series of alternative training paradigms that leverage insights from hard-data-mining and dropout, simple enough to implement and use that can become the new training standard. The proposed Progressive Data Dropout reduces the number of effective epochs to as little as 12.4% of the baseline. This savings actually do not come at any cost for accuracy. Surprisingly, the proposed method improves accuracy by up to 4.82%. Our approach requires no changes to model architecture or optimizer, and can be applied across standard training pipelines, thus posing an excellent opportunity for wide adoption. Code can be found here: https://github.com/bazyagami/LearningWithRevision
Authors: Alina Devkota, Annahita Amireskandari, Joel Palko, Shyam Thakkar, Donald Adjeroh, Xiajun Jiang, Binod Bhattarai, Prashnna K. Gyawali
Abstract: Gastrointestinal (GI) endoscopy is essential in identifying GI tract abnormalities in order to detect diseases in their early stages and improve patient outcomes. Although deep learning has shown success in supporting GI diagnostics and decision-making, these models require curated datasets with labels that are expensive to acquire. Foundation models offer a promising solution by learning general-purpose representations, which can be finetuned for specific tasks, overcoming data scarcity. Developing foundation models for medical imaging holds significant potential, but the sensitive and protected nature of medical data presents unique challenges. Foundation model training typically requires extensive datasets, and while hospitals generate large volumes of data, privacy restrictions prevent direct data sharing, making foundation model training infeasible in most scenarios. In this work, we propose a FL framework for training foundation models for gastroendoscopy imaging, enabling data to remain within local hospital environments while contributing to a shared model. We explore several established FL algorithms, assessing their suitability for training foundation models without relying on task-specific labels, conducting experiments in both homogeneous and heterogeneous settings. We evaluate the trained foundation model on three critical downstream tasks--classification, detection, and segmentation--and demonstrate that it achieves improved performance across all tasks, highlighting the effectiveness of our approach in a federated, privacy-preserving setting.
Authors: Giovanny A. Cuervo-Londo\~no, Javier S\'anchez, \'Angel Rodr\'iguez-Santana
Abstract: Oceanographic forecasting impacts various sectors of society by supporting environmental conservation and economic activities. Based on global circulation models, traditional forecasting methods are computationally expensive and slow, limiting their ability to provide rapid forecasts. Recent advances in deep learning offer faster and more accurate predictions, although these data-driven models are often trained with global data from numerical simulations, which may not reflect reality. The emergence of such models presents great potential for improving ocean prediction at a subregional domain. However, their ability to predict fine-scale ocean processes, like mesoscale structures, remains largely unknown. This work aims to adapt a graph neural network initially developed for global weather forecasting to improve subregional ocean prediction, specifically focusing on the Canary Current upwelling system. The model is trained with satellite data and compared to state-of-the-art physical ocean models to assess its performance in capturing ocean dynamics. Our results show that the deep learning model surpasses traditional methods in precision despite some challenges in upwelling areas. It demonstrated superior performance in reducing RMSE errors compared to ConvLSTM and the GLORYS reanalysis, particularly in regions with complex oceanic dynamics such as Cape Ghir, Cape Bojador, and Cape Blanc. The model achieved improvements of up to 26.5% relative to ConvLSTM and error reductions of up to 76% in 5-day forecasts compared to the GLORYS reanalysis at these critical locations, highlighting its enhanced capability to capture spatial variability and improve predictive accuracy in complex areas. These findings suggest the viability of adapting meteorological data-driven models for improving subregional medium-term ocean forecasting.
Authors: Rui Yann, Xianglei Xing
Abstract: We present SemiOccam, an image recognition network that leverages semi-supervised learning in a highly efficient manner. Existing works often rely on complex training techniques and architectures, requiring hundreds of GPU hours for training, while their generalization ability when dealing with extremely limited labeled data remains to be improved. To address these limitations, we construct a hierarchical mixture density classification decision mechanism by optimizing mutual information between feature representations and target classes, compressing redundant information while retaining crucial discriminative components. Experimental results demonstrate that our method achieves state-of-the-art performance on various datasets when using negligible labeled samples, and its simple architecture keeps training time to minute-level. Notably, this paper reveals a long-overlooked data leakage issue in the STL-10 dataset for semi-supervised learning tasks and removes duplicates to ensure the reliability of experimental results. We also release the deduplicated CleanSTL-10 dataset to facilitate fair and reliable research in future semi-supervised learning. Code available at https://github.com/Shu1L0n9/SemiOccam.
Authors: Valerie Krug, Sebastian Stober
Abstract: Deep Learning models have achieved remarkable success. Training them is often accelerated by building on top of pre-trained models which poses the risk of perpetuating encoded biases. Here, we investigate biases in the representations of commonly used ImageNet classifiers for facial images while considering intersections of sensitive variables age, race and gender. To assess the biases, we use linear classifier probes and visualize activations as topographic maps. We find that representations in ImageNet classifiers particularly allow differentiation between ages. Less strongly pronounced, the models appear to associate certain ethnicities and distinguish genders in middle-aged groups.
Authors: Yanting Wang, Wei Zou, Runpeng Geng, Jinyuan Jia
Abstract: Long context large language models (LLMs) are deployed in many real-world applications such as RAG, agent, and broad LLM-integrated applications. Given an instruction and a long context (e.g., documents, PDF files, webpages), a long context LLM can generate an output grounded in the provided context, aiming to provide more accurate, up-to-date, and verifiable outputs while reducing hallucinations and unsupported claims. This raises a research question: how to pinpoint the texts (e.g., sentences, passages, or paragraphs) in the context that contribute most to or are responsible for the generated output by an LLM? This process, which we call context traceback, has various real-world applications, such as 1) debugging LLM-based systems, 2) conducting post-attack forensic analysis for attacks (e.g., prompt injection attack, knowledge corruption attacks) to an LLM, and 3) highlighting knowledge sources to enhance the trust of users towards outputs generated by LLMs. When applied to context traceback for long context LLMs, existing feature attribution methods such as Shapley have sub-optimal performance and/or incur a large computational cost. In this work, we develop TracLLM, the first generic context traceback framework tailored to long context LLMs. Our framework can improve the effectiveness and efficiency of existing feature attribution methods. To improve the efficiency, we develop an informed search based algorithm in TracLLM. We also develop contribution score ensemble/denoising techniques to improve the accuracy of TracLLM. Our evaluation results show TracLLM can effectively identify texts in a long context that lead to the output of an LLM. Our code and data are at: https://github.com/Wang-Yanting/TracLLM.
Authors: Viacheslav Kuzmin, Basil Kyriacou, Mateusz Papierz, Mo Kordzanganeh, Alexey Melnikov
Abstract: Hardware-efficient circuits employed in Quantum Machine Learning are typically composed of alternating layers of uniformly applied gates. High-speed numerical simulators for such circuits are crucial for advancing research in this field. In this work, we numerically benchmark universal and gate-specific techniques for simulating the action of layers of gates on quantum state vectors, aiming to accelerate the overall simulation of Quantum Machine Learning algorithms. Our analysis shows that the optimal simulation method for a given layer of gates depends on the number of qubits involved, and that a tailored combination of techniques can yield substantial performance gains in the forward and backward passes for a given circuit. Building on these insights, we developed a numerical simulator, named TQml Simulator, that employs the most efficient simulation method for each layer in a given circuit. We evaluated TQml Simulator on circuits constructed from standard gate sets, such as rotations and CNOTs, as well as on native gates from IonQ and IBM quantum processing units. In most cases, our simulator outperforms equivalent Pennylane's default_qubit simulator by up to a factor of 10, depending on the circuit, the number of qubits, the batch size of the input data, and the hardware used.
Authors: Daniele Tramontano, Yaroslav Kivva, Saber Salehkaleybar, Mathias Drton, Negar Kiyavash
Abstract: This paper investigates causal effect identification in latent variable Linear Non-Gaussian Acyclic Models (lvLiNGAM) using higher-order cumulants, addressing two prominent setups that are challenging in the presence of latent confounding: (1) a single proxy variable that may causally influence the treatment and (2) underspecified instrumental variable cases where fewer instruments exist than treatments. We prove that causal effects are identifiable with a single proxy or instrument and provide corresponding estimation methods. Experimental results demonstrate the accuracy and robustness of our approaches compared to existing methods, advancing the theoretical and practical understanding of causal inference in linear systems with latent confounders.
Authors: Violet Xiang, Chase Blagden, Rafael Rafailov, Nathan Lile, Sang Truong, Chelsea Finn, Nick Haber
Abstract: Large reasoning models (LRMs) achieve higher performance on challenging reasoning tasks by generating more tokens at inference time, but this verbosity often wastes computation on easy problems. Existing solutions, including supervised finetuning on shorter traces, user-controlled budgets, or RL with uniform penalties, either require data curation, manual configuration, or treat all problems alike regardless of difficulty. We introduce Adaptive Length Penalty (ALP), a reinforcement learning objective tailoring generation length to per-prompt solve rate. During training, ALP monitors each prompt's online solve rate through multiple rollouts and adds a differentiable penalty whose magnitude scales inversely with that rate, so confident (easy) prompts incur a high cost for extra tokens while hard prompts remain unhindered. Posttraining DeepScaleR-1.5B with ALP cuts average token usage by 50\% without significantly dropping performance. Relative to fixed-budget and uniform penalty baselines, ALP redistributes its reduced budget more intelligently by cutting compute on easy prompts and reallocating saved tokens to difficult ones, delivering higher accuracy on the hardest problems with higher cost.