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Optimization · Large Scale, Parallel and Distributed

Haizhou Du, Yiran Xiang, Yiwen Cai, Xiufeng Liu, Zonghan Wu, Huan Huo, Guodong Long

Heterogeneous Federated Learning (HtFL) enables collaborative learning across clients with diverse model architectures and non-IID data distributions, which are prevalent in real-world edge computing applications. Existing HtFL approaches typically employ proxy datasets to facilitate knowledge sharing or implement coarse-grained model-level knowledge transfer. However, such approaches not only elevate risks of user privacy leakage but also lead to the loss of fine-grained model-specific knowledge, ultimately creating barriers to effective knowledge sharing. To address these challenges, we propose FedFree, a novel data-free and model-free HtFL framework featuring two key innovations. First, FedFree introduces a reverse layer-wise knowledge transfer mechanism that aggregates heterogeneous client models into a global model solely using Gaussian-based pseudo data, eliminating reliance on proxy datasets. Second, it leverages Knowledge Gain Entropy (KGE) to guide targeted layer-wise knowledge alignment, ensuring that each client receives the most relevant global updates tailored to its specific architecture. We provide rigorous theoretical convergence guarantees for FedFree and conduct extensive experiments on CIFAR-10 and CIFAR-100. Results demonstrate that FedFree achieves substantial performance gains, with relative accuracy improving up to 46.3% over state-of-the-art baselines. The framework consistently excels under highly heterogeneous model/data distributions and in large scale settings.

Applications · Neuroscience, Cognitive Science

Kijung Yoon

Inferring synaptic connectivity from neural population activity is a fundamental challenge in computational neuroscience, complicated by partial observability and mismatches between inference models and true circuit dynamics. In this study, we propose a graph-based neural inference model that simultaneously predicts neural activity and infers latent connectivity by modeling neurons as interacting nodes in a graph. The architecture features two distinct modules: one for learning structural connectivity and another for predicting future spiking activity via a graph neural network (GNN). Our model accommodates unobserved neurons through auxiliary nodes, allowing for inference in partially observed circuits. We evaluate this approach using synthetic data generated from ring attractor network models and real spike recordings from head direction cells in mice. Across a wide range of conditions, including varying recurrent connectivity, external inputs, and incomplete observations, our model reliably resolves spurious correlations and recovers accurate weight profiles. When applied to real data, the inferred connectivity aligns with theoretical predictions of continuous attractor models. These results highlight the potential of GNN-based models to infer latent neural circuitry through self-supervised structure learning, while leveraging the spike prediction task to flexibly link connectivity and dynamics across both simulated and biological neural systems.

Reinforcement Learning · Deep RL

Heiko Hoppe, Léo Baty, Louis Bouvier, Axel Parmentier, Maximilian Schiffer

Reinforcement learning (RL) is increasingly applied to real-world problems involving complex and structured decisions, such as routing, scheduling, and assortment planning. These settings challenge standard RL algorithms, which struggle to scale, generalize, and exploit structure in the presence of combinatorial action spaces. We propose Structured Reinforcement Learning (SRL), a novel actor-critic paradigm that embeds combinatorial optimization-layers into the actor neural network. We enable end-to-end learning of the actor via Fenchel-Young losses and provide a geometric interpretation of SRL as a primal-dual algorithm in the dual of the moment polytope. Across six environments with exogenous and endogenous uncertainty, SRL matches or surpasses the performance of unstructured RL and imitation learning on static tasks and improves over these baselines by up to 92\% on dynamic problems, with improved stability and convergence speed.

Deep Learning · Generative Models and Autoencoders

Hee Min Choi, Hyoa Kang, Dokwan Oh, Nam Ik Cho

Diffusion transformers demonstrate significant potential for various generation tasks but are challenged by high computational cost. Recently, feature caching methods have been introduced to improve inference efficiency by storing features at certain timesteps and reusing them at subsequent timesteps. However, their effectiveness is limited as they rely only on choosing between cached features and performing model inference. Motivated by high cosine similarity between features across consecutive timesteps, we propose a cache-based framework that reuses features and selectively adapts them through linear modulation. In our framework, the selection is performed via a modulation gate, and both the gate and modulation parameters are learned. Extensive experiments show that our method achieves similar generation performance to the original sampler while requiring significantly less computation. For example, FLOPs and inference latency are reduced by $2.93\times$ and $2.15\times$ for DiT-XL/2 and by $2.83\times$ and $1.50\times$ for PixArt-$\alpha$, respectively. We find that modulation is effective when applied to as little as 2\% of layers, resulting in negligible computation overhead.

Optimization · Large Scale, Parallel and Distributed

Hong Huang, Jinhai Yang, Yuan Chen, Jiaxun Ye, Dapeng Wu

Federated Learning (FL) enables collaborative model training across distributed clients without data sharing, but its high computational and communication demands strain resource-constrained devices. While existing methods use dynamic pruning to improve efficiency by periodically adjusting sparse model topologies while maintaining sparsity, these approaches suffer from issues such as **greedy adjustments**, **unstable topologies**, and **communication inefficiency**, resulting in less robust models and suboptimal performance under data heterogeneity and partial client availability. To address these challenges, we propose **Fed**erated **R**obust pruning via combinatorial **T**hompson **S**ampling (FedRTS),a novel framework designed to develop robust sparse models. FedRTS enhances robustness and performance through its Thompson Sampling-based Adjustment (TSAdj) mechanism, which uses probabilistic decisions informed by stable and farsighted information, instead of deterministic decisions reliant on unstable and myopic information in previous methods. Extensive experiments demonstrate that FedRTS achieves state-of-the-art performance in computer vision and natural language processing tasks while reducing communication costs, particularly excelling in scenarios with heterogeneous data distributions and partial client participation. Our codes are available at: https://github.com/Little0o0/FedRTS.

General Machine Learning · Everything Else

Kai Wang, Dongwen Tang, Wangbo Zhao, Konstantin Schürholt, Zhangyang "Atlas" Wang, Yang You

Parameter generation has long struggled to match the scale of today's large vision and language models, curbing its broader utility. In this paper, we introduce Recurrent Diffusion for Large-Scale Parameter Generation (RPG), a novel framework that generates full neural network parameters—up to hundreds of millions—on a single GPU. Our approach first partitions a network's parameters into non-overlapping 'tokens', each corresponding to a distinct portion of the model. A recurrent mechanism then learns the inter-token relationships, producing 'prototypes' which serve as conditions for a diffusion process that ultimately synthesizes the full parameters. Across a spectrum of architectures and tasks—including ResNets, ConvNeXts and ViTs on ImageNet-1K and COCO, and even LoRA-based LLMs—RPG achieves performance on par with fully trained networks while avoiding excessive memory overhead. Notably, it generalizes beyond its training set to generate valid parameters for previously unseen tasks, highlighting its flexibility in dynamic and open-ended scenarios. By overcoming the longstanding memory and scalability barriers, RPG serves as a critical advance in 'AI generating AI', potentially enabling efficient weight generation at scales previously deemed infeasible.

Deep Learning · Theory

Benjamin Walker, Lingyi Yang, Nicola Muca Cirone, Cristopher Salvi, Terry Lyons

This work introduces Structured Linear Controlled Differential Equations (SLiCEs), a unifying framework for sequence models with structured, input-dependent state-transition matrices that retain the maximal expressivity of dense matrices whilst being cheaper to compute. The framework encompasses existing architectures, such as input-dependent block-diagonal linear recurrent neural networks and DeltaNet's diagonal-plus-low-rank structure, as well as two novel variants based on sparsity and the Walsh-Hadamard transform. We prove that, unlike the diagonal state-transition matrices of S4D and Mamba, SLiCEs employing block-diagonal, sparse, or Walsh-Hadamard matrices match the maximal expressivity of dense matrices. Empirically, SLiCEs solve the $A_5$ state-tracking benchmark with a single layer, achieve best-in-class length generalisation on regular language tasks among parallel-in-time models, and match the performance of log neural controlled differential equations on six multivariate time-series classification datasets while cutting the average time per training step by a factor of twenty.

Computer Vision · Image and Video Generation

Tong Wu, Shuai Yang, Ryan Po, Yinghao Xu, Ziwei Liu, Dahua Lin, Gordon Wetzstein

Emerging world models autoregressively generate video frames in response to actions, such as camera movements and text prompts, among other control signals. Due to limited temporal context window sizes, these models often struggle to maintain scene consistency during revisits, leading to severe forgetting of previously generated environments. Inspired by the mechanisms of human memory, we introduce a novel framework to enhancing long-term consistency of video world models through a geometry-grounded long-term spatial memory. Our framework includes mechanisms to store and retrieve information from the long-term spatial memory and we curate custom datasets to train and evaluate world models with explicitly stored 3D memory mechanisms. Our evaluations show improved quality, consistency, and context length compared to relevant baselines, paving the way towards long-term consistent world generation.

Deep Learning · Theory

Hang Yu, Lyumin Wu, Wenxin Zhou, Zhao Ren

This paper investigates nonparametric quantile regression using recurrent neural networks (RNNs) and sparse recurrent neural networks (SRNNs) to approximate the conditional quantile function, which is assumed to follow a compositional hierarchical interaction model. We show that RNN- and SRNN-based estimators with rectified linear unit (ReLU) activation and appropriately designed architectures achieve the optimal nonparametric convergence rate, up to a logarithmic factor, under stationary, exponentially $\boldsymbol{\beta}$-mixing processes. To establish this result, we derive sharp approximation error bounds for functions in the hierarchical interaction model using RNNs and SRNNs, exploiting their close connection to sparse feedforward neural networks (SFNNs). Numerical experiments and an empirical study on the Dow Jones Industrial Average (DJIA) further support our theoretical findings.

Social Aspects · Trustworthy Machine Learning

Yihao LIU, Xinqi Lyu, Dong Wang, Yanjie Li, Bin Xiao

Large vision-language models (VLLMs) have driven significant progress in multi-modal systems, enabling a wide range of applications across domains such as healthcare, education, and content generation. Despite the success, the large-scale datasets used to train these models often contain sensitive or personally identifiable information, raising serious privacy concerns. To audit and better understand such risks, membership inference attacks (MIAs) have become a key tool. However, existing MIAs against VLLMs predominantly assume access to full-model logits, which are typically unavailable in many practical deployments. To facilitate MIAs in a more realistic and restrictive setting, we propose a novel framework: label-only membership inference attacks (LOMIA) targeting pre-trained VLLMs where only the model’s top-1 prediction is available. Within this framework, we propose three effective attack methods, all of which exploit the intuition that training samples are more likely to be memorized by the VLLMs, resulting in outputs that exhibit higher semantic alignment and lower perplexity. Our experiments show that our framework surpasses existing label-only attack adaptations for different VLLMs and competes with state-of-the-art logits-based attacks across all metrics on three widely used open-source VLLMs and GPT-4o.

Computer Vision · Vision Models & Multimodal

Wufei Ma, Yu-Cheng Chou, Qihao Liu, Xingrui Wang, Celso de Melo, Jianwen Xie, Alan Yuille

Despite recent advances on multi-modal models, 3D spatial reasoning remains a challenging task for state-of-the-art open-source and proprietary models. Recent studies explore data-driven approaches and achieve enhanced spatial reasoning performance by fine-tuning models on 3D-related visual question-answering data. However, these methods typically perform spatial reasoning in an implicit manner and often fail on questions that are trivial to humans, even with long chain-of-thought reasoning. In this work, we introduce SpatialReasoner, a novel large vision-language model (LVLM) that addresses 3D spatial reasoning with explicit 3D representations shared between multiple stages--3D perception, computation, and reasoning. Explicit 3D representations provide a coherent interface that supports advanced 3D spatial reasoning and improves the generalization ability to novel question types. Furthermore, by analyzing the explicit 3D representations in multi-step reasoning traces of SpatialReasoner, we study the factual errors and identify key shortcomings of current LVLMs. Results show that our SpatialReasoner achieves improved performance on a variety of spatial reasoning benchmarks, outperforming Gemini 2.0 by 9.2% on 3DSRBench, and generalizes better when evaluating on novel 3D spatial reasoning questions. Our study bridges the 3D parsing capabilities of prior visual foundation models with the powerful reasoning abilities of large language models, opening new directions for 3D spatial reasoning.

Applications · Genetics, Cell Biology, etc

Yuhao Sun, Zhenyi Zhang, Zihan Wang, Tiejun Li, Peijie Zhou

Recovering the dynamics from a few snapshots of a high-dimensional system is a challenging task in statistical physics and machine learning, with important applications in computational biology. Many algorithms have been developed to tackle this problem, based on frameworks such as optimal transport and the Schrödinger bridge. A notable recent framework is Regularized Unbalanced Optimal Transport (RUOT), which integrates both stochastic dynamics and unnormalized distributions. However, since many existing methods do not explicitly enforce optimality conditions, their solutions often struggle to satisfy the principle of least action and meet challenges to converge in a stable and reliable way. To address these issues, we propose Variational RUOT (Var-RUOT), a new framework to solve the RUOT problem. By incorporating the optimal necessary conditions for the RUOT problem into both the parameterization of the search space and the loss function design, Var-RUOT only needs to learn a scalar field to solve the RUOT problem and can search for solutions with lower action. We also examined the challenge of selecting a growth penalty function in the widely used Wasserstein-Fisher-Rao metric and proposed a solution that better aligns with biological priors in Var-RUOT. We validated the effectiveness of Var-RUOT on both simulated data and real single-cell datasets. Compared with existing algorithms, Var-RUOT can find solutions with lower action while exhibiting faster convergence and improved training stability. Our code is available at https://github.com/ZerooVector/VarRUOT.

Reinforcement Learning · Deep RL

Junyi Li, Hwee Tou Ng

Large language models (LLMs) have significantly advanced in reasoning tasks through reinforcement learning (RL) optimization, achieving impressive capabilities across various challenging benchmarks. However, our empirical analysis reveals a critical drawback: reasoning-oriented RL fine-tuning significantly increases the prevalence of hallucinations. We theoretically analyze the RL training dynamics, identifying high-variance gradient, entropy-induced randomness, and susceptibility to spurious local optima as key factors leading to hallucinations. To address this drawback, we propose Factuality-aware Step-wise Policy Optimization (FSPO), an innovative RL fine-tuning algorithm incorporating explicit factuality verification at each reasoning step. FSPO leverages automated verification against given evidence to dynamically adjust token-level advantage values, incentivizing factual correctness throughout the reasoning process. Experiments across mathematical reasoning and hallucination benchmarks using Qwen2.5 and Llama models demonstrate that FSPO effectively reduces hallucinations while enhancing reasoning accuracy, substantially improving both reliability and performance.

Reinforcement Learning · Everything Else

Andrew Li, Toryn Klassen, Andrew Wang, Parand A. Alamdari, Sheila McIlraith

Grounding language in perception and action is a key challenge when building situated agents that can interact with humans, or other agents, via language. In the past, addressing this challenge has required manually designing the language grounding or curating massive datasets that associate language with the environment. We propose Ground-Compose-Reinforce, an end-to-end, neurosymbolic framework for training RL agents directly from high-level task specifications—without manually designed reward functions or other domain-specific oracles, and without massive datasets. These task specifications take the form of Reward Machines, automata-based representations that capture high-level task structure and are in some cases autoformalizable from natural language. Critically, we show that Reward Machines can be grounded using limited data by exploiting compositionality. Experiments in a custom Meta-World domain with only 350 labelled pretraining trajectories show that our framework faithfully elicits complex behaviours from high-level specifications—including behaviours that never appear in pretraining—while non-compositional approaches fail.

Optimization · Everything Else

Yue Yang, Jinhao Li, Hao Wang

Machine unlearning has become a focal point in recent research, yet the specific area of feature unlearning has not been thoroughly explored. Feature unlearning involves the elimination of specific features' effects from an already trained model, presenting distinct challenges that are still not comprehensively addressed. This paper presents a novel and straightforward approach to feature unlearning that employs a tactical shuffling of the features designated for removal. By redistributing the values of the features targeted for unlearning throughout the original training dataset and subsequently fine-tuning the model with this shuffled data, our proposed method provides a theoretical guarantee for effective feature unlearning. Under mild assumptions, our method can effectively disrupt the established correlations between unlearned features and the target outcomes, while preserving the relationships between the remaining features and the predicted outcomes. Our empirical studies across various datasets,validate that our approach not only successfully removes the effects of specified features but also maintains the informational integrity of the remaining features while achieving a faster convergence rate.

Computer Vision · Everything Else

Lishen Qu, Zhihao Liu, Jinshan Pan, Shihao Zhou, Jinglei Shi, Duosheng Chen, Jufeng Yang

Lens flare occurs when shooting towards strong light sources, significantly degrading the visual quality of images. Due to the difficulty in capturing flare-corrupted and flare-free image pairs in the real world, existing datasets are typically synthesized in 2D by overlaying artificial flare templates onto background images. However, the lack of flare diversity in templates and the neglect of physical principles in the synthesis process hinder models trained on these datasets from generalizing well to real-world scenarios. To address these challenges, we propose a new physics-informed method for flare data generation, which consists of three stages: parameterized template creation, the laws of illumination-aware 2D synthesis, and physical engine-based 3D rendering, which finally gives us a mixed flare dataset that incorporates both 2D and 3D perspectives, namely FlareX. This dataset offers 9,500 2D templates derived from 95 flare patterns and 3,000 flare image pairs rendered from 60 3D scenes. Furthermore, we design a masking approach to obtain real-world flare-free images from their corrupted counterparts to measure the performance of the model on real-world images. Extensive experiments demonstrate the effectiveness of our method and dataset.

Optimization · Optimization and Learning under Uncertainty

Ji Won Park, Kyunghyun Cho

Accurately estimating *semantic* aleatoric and epistemic uncertainties in large language models (LLMs) is particularly challenging in free-form question answering (QA), where obtaining stable estimates often requires many expensive generations. We introduce a **diversity-steered sampler** that discourages semantically redundant outputs during decoding, covers both autoregressive and masked diffusion paradigms, and yields substantial sample-efficiency gains. The key idea is to inject a continuous semantic-similarity penalty into the model’s proposal distribution using a natural language inference (NLI) model lightly finetuned on partial prefixes or intermediate diffusion states. We debias downstream uncertainty estimates with importance reweighting and shrink their variance with control variates. Across four QA benchmarks, our method matches or surpasses baselines while covering more semantic clusters with the same number of samples. Being modular and requiring no gradient access to the base LLM, the framework promises to serve as a drop-in enhancement for uncertainty estimation in risk-sensitive model deployments.

Deep Learning · Generative Models and Autoencoders

Aditya Sengar, Ali Hariri, Daniel Probst, PATRICK BARTH, Pierre Vandergheynst

Generating diverse, all‐atom conformational ensembles of dynamic proteins such as G‐protein‐coupled receptors (GPCRs) is critical for understanding their function, yet most generative models simplify atomic detail or ignore conformational diversity altogether. We present latent diffusion for full protein generation (LD-FPG), a framework that constructs complete all‐atom protein structures, including every side‐chain heavy atom, directly from molecular dynamics (MD) trajectories. LD-FPG employs a Chebyshev graph neural network (ChebNet) to obtain low‐dimensional latent embeddings of protein conformations, which are processed using three pooling strategies: blind, sequential and residue‐based. A diffusion model trained on these latent representations generates new samples that a decoder, optionally regularized by dihedral‐angle losses, maps back to Cartesian coordinates. Using D2R-MD, a $2\mu\text{s}$ MD trajectory (12 000 frames) of the human dopamine D$2$ receptor in a membrane environment, the sequential and residue-based pooling strategies reproduce the reference ensemble with high structural fidelity (all‐atom lDDT \~ $0.7$; $C\alpha$-lDDT \~ $0.8$) and recovers backbone and side‐chain dihedral‐angle distributions with a Jensen–Shannon divergence $<0.03$ compared to the MD data. LD-FPG thereby offers a practical route to system‐specific, all‐atom ensemble generation for large proteins, providing a promising tool for structure‐based therapeutic design on complex, dynamic targets. The D2R-MD dataset and our implementation are freely available to facilitate further research.

Optimization · Optimization and Learning under Uncertainty

Spyros Angelopoulos, Bertrand Simon

Online bidding is a classic optimization problem, with several applications in online decision-making, the design of interruptible systems, and the analysis of approximation algorithms. In this work, we study online bidding under learning-augmented settings that incorporate stochasticity, in either the prediction oracle or the algorithm itself. In the first part, we study bidding under distributional predictions, and find Pareto-optimal algorithms that offer the best-possible tradeoff between the consistency and the robustness of the algorithm. In the second part, we study the power and limitations of randomized bidding algorithms, by presenting upper and lower bounds on the consistency/robustness tradeoffs. Previous works focused predominantly on oracles that do not leverage stochastic information on the quality of the prediction, and deterministic algorithms.

Deep Learning · Generative Models and Autoencoders

Guanghan Wang, Yair Schiff, Subham Sahoo, Volodymyr Kuleshov

Part of the success of diffusion models stems from their ability to perform iterative refinement, i.e., repeatedly correcting outputs during generation. However, modern masked discrete diffusion lacks this capability: when a token is generated, it cannot be updated again, even when it introduces an error. Here, we address this limitation by introducing the remasking diffusion model (ReMDM) sampler, a method that can be applied to pretrained masked diffusion models in a principled way and that is derived from a discrete diffusion model with a custom remasking backward process. Most interestingly, ReMDM endows discrete diffusion with a form of inference-time compute scaling. By increasing the number of sampling steps, ReMDM generates natural language outputs that approach the quality of autoregressive models, whereas when the computation budget is limited, ReMDM better maintains quality. ReMDM also improves sample quality of masked diffusion models for discretized images, and in scientific domains such as molecule design, ReMDM facilitates diffusion guidance and pushes the Pareto frontier of controllability relative to classical masking and uniform noise diffusion. When applied to large pretrained diffusion language models, ReMDM boosts the model’s performance on downstream tasks requiring factual knowledge grasp and reasoning ability.