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Applications · Time Series

Sai Shankar Narasimhan, Shubhankar Agarwal, Litu Rout, Sanjay Shakkottai, Sandeep Chinchali

Generating realistic time series samples is crucial for stress-testing models and protecting user privacy by using synthetic data. In engineering and safety-critical applications, these samples must meet certain hard constraints that are domain-specific or naturally imposed by physics or nature. Consider, for example, generating electricity demand patterns with constraints on peak demand times. This can be used to stress-test the functioning of power grids during adverse weather conditions. Existing approaches for generating constrained time series are either not scalable or degrade sample quality. To address these challenges, we introduce Constrained Posterior Sampling (CPS), a diffusion-based sampling algorithm that aims to project the posterior mean estimate into the constraint set after each denoising update. Notably, CPS scales to a large number of constraints ($\sim100$) without requiring additional training. We provide theoretical justifications highlighting the impact of our projection step on sampling. Empirically, CPS outperforms state-of-the-art methods in sample quality and similarity to real time series by around 70\% and 22\%, respectively, on real-world stocks, traffic, and air quality datasets.

Deep Learning · Algorithms

Itay Lamprecht, Asaf Karnieli, Yair Hanani, Niv Giladi, Daniel Soudry

Training and inference of Large Language Models (LLMs) with tensor-parallelism requires substantial communication to synchronize activations. Our findings suggest that with a few minor adjustments to current practices, LLMs can be trained without fully synchronizing activations, reducing bandwidth demands. We name this “Communication-Aware Architecture for Tensor-parallelism” (CAAT-Net). We train a 7B parameter CAAT-Net model and show that tensor-parallel communication can be reduced by up to 50% with no significant drop in pretraining accuracy across nearly all evaluated benchmarks. We also experiment with smaller 130M and 1.1B models to show the robustness and scalability of our method. We find that, in some scenarios, validation loss can even improve when reducing communication. Finally, we demonstrate how CAAT-Net accelerates both training and inference workloads across various settings and model sizes.

Reinforcement Learning · Everything Else

Wei Shen, Guanlin Liu, Yu Yue, Ruofei Zhu, Qingping Yang, Chao Xin, Lin Yan

Reinforcement Learning from Human Feedback (RLHF) is essential for aligning large language models (LLMs) with human preferences and values. While recent research has primarily focused on algorithmic advancements—such as reducing computational overhead or strengthening reward models to mitigate reward hacking—the critical role of prompt-data construction and its scalability has received comparatively less attention. In this paper, we address this gap by systematically exploring data-driven bottlenecks that currently hinder RLHF performance scaling, focusing specifically on the challenges posed by reward hacking and decreasing response diversity. To mitigate reward hacking, we introduce a hybrid reward system combining reasoning task verifiers (RTV) and a generative reward model (GenRM). This approach not only exhibits enhanced resistance to reward hacking, but also enables accurate assessment of responses against clearly defined ground-truth solutions. Additionally, in order to ensure response diversity and enhance learning effectiveness, we propose a novel prompt-selection method named \textbf{Pre-PPO}, explicitly identifying training prompts that are inherently challenging and thus less prone to reward hacking. Furthermore, we find that \textbf{prioritizing mathematical and coding tasks during the early phases of RLHF training} significantly boosts performance, given that these tasks naturally encode fine-grained response distinctions and possess clearly defined ground truths. Through comprehensive experiments conducted across two model sizes, we validate the effectiveness and scalability of our proposed methods. Results show that RTV exhibits the strongest resistance to reward hacking, followed by GenRM with ground truth, and finally GenRM relying on SFT Best-of-N responses. Moreover, our proposed strategies enable the model to rapidly capture subtle task-specific distinctions, leading to substantial improvements in overall RLHF performance. This work underscores the importance of careful data construction and provides practical methodologies to overcome critical performance barriers in RLHF.

Reinforcement Learning · Deep RL

Raj Ghugare, Benjamin Eysenbach

Modern reinforcement learning (RL) algorithms have found success by using powerful probabilistic models, such as transformers, energy-based models, and diffusion/flow-based models. To this end, RL researchers often choose to pay the price of accommodating these models into their algorithms -- diffusion models are expressive, but are computationally intensive due to their reliance on solving differential equations, while autoregressive transformer models are scalable but typically require learning discrete representations. Normalizing flows (NFs), by contrast, seem to provide an appealing alternative, as they enable likelihoods and sampling without solving differential equations or autoregressive architectures. However, their potential in RL has received limited attention, partly due to the prevailing belief that normalizing flows lack sufficient expressivity. We show that this is not the case. Building on recent work in NFs, we propose a single NF architecture which integrates seamlessly into RL algorithms, serving as a policy, Q-function, and occupancy measure. Our approach leads to much simpler algorithms, and achieves higher performance in imitation learning, offline, goal conditioned RL and unsupervised RL.

Deep Learning · Generative Models and Autoencoders

Jinwoo Kim, Max Beier, Petar Bevanda, Nayun Kim, Seunghoon Hong

A key question in sequence modeling with neural networks is how to represent and learn highly nonlinear and probabilistic state dynamics. Operator theory views such dynamics as linear maps on Hilbert spaces containing mean embedding vectors of distributions, offering an appealing but currently overlooked perspective. We propose a new approach to sequence modeling based on an operator-theoretic view of a hidden Markov model (HMM). Instead of materializing stochastic recurrence, we embed the full sequence distribution as a tensor in the product Hilbert space. A generative process is then defined as maximum mean discrepancy (MMD) gradient flow in the space of sequences. To overcome challenges with large tensors and slow sampling convergence, we introduce spectral mean flows, a novel tractable algorithm integrating two core concepts. First, we propose a new neural architecture by leveraging spectral decomposition of linear operators to derive a scalable tensor network decomposition of sequence mean embeddings. Second, we extend MMD gradient flows to time-dependent Hilbert spaces and connect them to flow matching via the continuity equation, enabling simulation-free learning and faster sampling. We demonstrate competitive results on a range of time-series modeling datasets.

Social Aspects · Fairness, Equity, Justice and Safety

Xiaorui Wu, Fei Li, Xiaofeng Mao, Xin Zhang, Li Zheng, Yuxiang Peng, Chong Teng, Donghong Ji, Zhuang Li

Large language models (LLMs) frequently refuse to respond to pseudo-malicious instructions: semantically harmless input queries triggering unnecessary LLM refusals due to conservative safety alignment, significantly impairing user experience. Collecting such instructions is crucial for evaluating and mitigating over-refusals, but existing instruction curation methods, like manual creation or instruction rewriting, either lack scalability or fail to produce sufficiently diverse and effective refusal-inducing prompts. To address these limitations, we introduce EVOREFUSE, a prompt optimization approach that generates diverse pseudo-malicious instructions consistently eliciting confident refusals across LLMs. EVOREFUSE employs an evolutionary algorithm exploring the instruction space in more diverse directions than existing methods via mutation strategies and recombination, and iteratively evolves seed instructions to maximize evidence lower bound on LLM refusal probability. Using EVOREFUSE, we create two novel datasets: EVOREFUSE-TEST, a benchmark of 582 pseudo-malicious instructions that outperforms the next-best benchmark with 85.34% higher average refusal triggering rate across 9 LLMs, 34.86% greater lexical diversity, and 40.03% improved LLM response confidence scores; and EVOREFUSE-ALIGN, which provides 3,000 pseudo-malicious instructions with responses for supervised and preference-based alignment training. LLAMA3.1-8B-INSTRUCT supervisedly fine-tuned on EVOREFUSE-ALIGN achieves up to 29.85% fewer over-refusals than models trained on the second-best alignment dataset, without compromising safety. Our analysis with EVOREFUSE-TEST reveals models trigger over-refusals by overly focusing on sensitive keywords while ignoring broader context. Our code and datasets are available at https://github.com/FishT0ucher/EVOREFUSE.

Probabilistic Methods · Monte Carlo and Sampling Methods

Jaemoo Choi, Yongxin Chen, Molei Tao, Guan-Horng Liu

Recently, there has been significant progress in learning-based diffusion samplers, which aim to sample from a given unnormalized density. Many of these approaches formulate the sampling task as a stochastic optimal control (SOC) problem using a canonical uninformative reference process, which limits their ability to efficiently guide trajectories toward the target distribution. In this work, we propose the **Non-Equilibrium Annealed Adjoint Sampler (NAAS)**, a novel SOC-based diffusion framework that employs annealed reference dynamics as a non-stationary base SDE. This annealing structure provides a natural progression toward the target distribution and generates informative reference trajectories, thereby enhancing the stability and efficiency of learning the control. Owing to our SOC formulation, our framework can incorporate a variety of SOC solvers, thereby offering high flexibility in algorithmic design. As one instantiation, we employ a lean adjoint system inspired by adjoint matching, enabling efficient and scalable training. We demonstrate the effectiveness of NAAS across a range of tasks, including sampling from classical energy landscapes and molecular Boltzmann distributions.

Deep Learning · Generative Models and Autoencoders

Taha Entesari, Arman Hatami, Rinat Khaziev, Anil Ramakrishna, Mahyar Fazlyab

Large Language Models (LLMs) deployed in real-world settings increasingly face the need to unlearn sensitive, outdated, or proprietary information. Existing unlearning methods typically formulate forgetting and retention as a regularized trade-off, combining both objectives into a single scalarized loss. This often leads to unstable optimization and degraded performance on retained data, especially under aggressive forgetting. We propose a new formulation of LLM unlearning as a constrained optimization problem: forgetting is enforced via a novel logit-margin flattening loss that explicitly drives the output distribution toward uniformity on a designated forget set, while retention is preserved through a hard constraint on a separate retain set. Compared to entropy-based objectives, our loss is softmax-free, numerically stable, and maintains non-vanishing gradients, enabling more efficient and robust optimization. We solve the constrained problem using a scalable primal-dual algorithm that exposes the trade-off between forgetting and retention through the dynamics of the dual variable, all without any extra computational overhead. Evaluations on the TOFU and MUSE benchmarks across diverse LLM architectures demonstrate that our approach consistently matches or exceeds state-of-the-art baselines, effectively removing targeted information while preserving downstream utility.

General Machine Learning · Representation Learning

Navita Goyal, Hal Daumé III, Alexandre Drouin, Dhanya Sridhar

Language model activations entangle concepts that mediate their behavior, making it difficult to interpret these factors, which has implications for generalizability and robustness. We introduce an approach for disentangling these concepts without supervision. Existing methods for concept discovery often rely on external labels, contrastive prompts, or known causal structures, which limits their scalability and biases them toward predefined, easily annotatable features. In contrast, we propose a new unsupervised algorithm that identifies causal differentiating concepts—interpretable latent directions in LM activations that must be changed to elicit a different model behavior. These concepts are discovered using a constrained contrastive learning objective, guided by the insight that eliciting a target behavior requires only sparse changes to the underlying concepts. We formalize this notion and show that, under a particular assumption about the sparsity of these causal differentiating concepts, our method learns disentangled representations that align with human-interpretable factors influencing LM decisions. We empirically show the ability of our method to recover ground-truth causal factors in synthetic and semi-synthetic settings. Additionally, we illustrate the utility of our method through a case study on refusal behavior in language models. Our approach offers a scalable and interpretable lens into the internal workings of LMs, providing a principled foundation for interpreting language model behavior.

General Machine Learning · Causality

Tara Anand, Adèle Ribeiro, Jin Tian, George Hripcsak, Elias Bareinboim

Causal discovery methods are powerful tools for uncovering the structure of relationships among variables, yet they face significant challenges in scalability and interpretability, especially in high-dimensional settings. In many domains, researchers are not only interested in causal links between individual variables, but also in relationships among sets or clusters of variables. Learning causal structure at the cluster level can both reveal higher-order relationships of interest and improve scalability. In this work, we introduce an approach for causal discovery over clusters in Markov causal systems. We propose a new graphical model that encodes knowledge of relationships between user-defined clusters while fully representing independencies and dependencies over clusters, faithful to a given distribution. We then define and characterize a graphical equivalence class of these models that share cluster-level independence information. Lastly, we present a sound and complete algorithm for causal discovery to represent learnable causal relationships between clusters of variables.

Reinforcement Learning · Everything Else

Anastasios Manganaris, Vittorio Giammarino, Ahmed Qureshi

Real-world robotic tasks often require agents to achieve sequences of goals while respecting time-varying safety constraints. However, standard Reinforcement Learning (RL) paradigms are fundamentally limited in these settings. A natural approach to these problems is to combine RL with Linear-time Temporal Logic (LTL), a formal language for specifying complex, temporally extended tasks and safety constraints. Yet, existing RL methods for LTL objectives exhibit poor empirical performance in complex and continuous environments. As a result, no scalable methods support both temporally ordered goals and safety simultaneously, making them ill-suited for realistic robotics scenarios. We propose Automaton Constrained Q-Learning (ACQL), an algorithm that addresses this gap by combining goal-conditioned value learning with automaton-guided reinforcement. ACQL supports most LTL task specifications and leverages their automaton representation to explicitly encode stage-wise goal progression and both stationary and non-stationary safety constraints. We show that ACQL outperforms existing methods across a range of continuous control tasks, including cases where prior methods fail to satisfy either goal-reaching or safety constraints. We further validate its real-world applicability by deploying ACQL on a 6-DOF robotic arm performing a goal-reaching task in a cluttered, cabinet-like space with safety constraints. Our results demonstrate that ACQL is a robust and scalable solution for learning robotic behaviors according to rich temporal specifications.

Deep Learning · Everything Else

Paul Schwerdtner, Jules Berman, Benjamin Peherstorfer

Deep neural networks using state space models as layers are well suited for long-range sequence tasks but can be challenging to compress after training. We use that regularizing the sum of Hankel singular values of state space models leads to a fast decay of these singular values and thus to compressible models. To make the proposed Hankel singular value regularization scalable, we develop an algorithm to efficiently compute the Hankel singular values during training iterations by exploiting the specific block-diagonal structure of the system matrices that is we use in our state space model parametrization. Experiments on Long Range Arena benchmarks demonstrate that the regularized state space layers are up to 10$\times$ more compressible than standard state space layers while maintaining high accuracy.

Deep Learning · Algorithms

Vishnu Sarukkai, Zhiqiang Xie, Kayvon Fatahalian

Improving Large Language Model (LLM) agents for sequential decision-making tasks typically requires extensive task-specific knowledge engineering—custom prompts, curated examples, and specialized observation/action spaces. We investigate a different approach where agents automatically improve by learning from their own successful experiences without human intervention. Our method constructs and refines a database of self-generated trajectories that serve as in-context examples for future tasks. Even naive accumulation of successful trajectories yields substantial performance gains across three diverse benchmarks: ALFWorld (73\% to 89\%), Wordcraft (55\% to 64\%), and InterCode-SQL (75\% to 79\%). These improvements exceed those achieved by upgrading from gpt-4o-mini to gpt-4o and match the performance of allowing multiple attempts per task. We further enhance this approach with two innovations: database-level curation using population-based training to propagate high-performing example collections, and exemplar-level curation that selectively retains trajectories based on their empirical utility as in-context examples. With these enhancements, our method achieves 93\% success on ALFWorld—surpassing approaches that use more powerful LLMs and hand-crafted components. Our trajectory bootstrapping technique demonstrates that agents can autonomously improve through experience, offering a scalable alternative to labor-intensive knowledge engineering.

Ruicheng Ao, Jiashuo Jiang, David Simchi-Levi

Dynamic pricing with resource constraints is a critical challenge in online learning, requiring a delicate balance between exploring unknown demand patterns and exploiting known information to maximize revenue. We propose three tailored algorithms to address this problem across varying levels of prior knowledge: (1) a Boundary Attracted Re-solve Method for the full information setting, achieving logarithmic regret without the restrictive non-degeneracy condition; (2) an online learning algorithm for the no information setting, delivering an optimal $O(\sqrt{T})$ regret; and (3) an estimate-then-select re-solve algorithm for the informed price setting, leveraging machine-learned prices with known error bounds to bridge the gap between full and no information scenarios. Moreover, through numerical experiments, we demonstrate the robustness and practical applicability of our approaches. This work advances dynamic pricing by offering scalable solutions that adapt to diverse informational contexts while relaxing classical assumptions.

Deep Learning · Theory

Viet-Hoang Tran, Van Hoan Trinh, Khanh-Vinh Bui, Tan Nguyen

Linear Mode Connectivity (LMC) is a notable phenomenon in the loss landscapes of neural networks, wherein independently trained models have been observed to be connected—up to permutation symmetries—by linear paths in parameter space along which the loss remains consistently low. This observation challenges classical views of non-convex optimization and has implications for model ensembling, generalization, and our understanding of neural loss geometry. Inspired by recent studies on LMC in standard neural networks, we systematically investigate this phenomenon within Mixture-of-Experts (MoE) architectures—a class of models known for their scalability and computational efficiency, which combine traditional neural networks—referred to as experts—through a learnable gating mechanism. We begin by conducting a comprehensive analysis of both dense and sparse gating regimes, demonstrating that the symmetries inherent to MoE architectures are fully characterized by permutations acting on both the expert components and the gating function. Building on these foundational findings, we propose a matching algorithm that enables alignment between independently trained MoEs, thereby facilitating the discovery of LMC. Finally, we empirically validate the presence of LMC using our proposed algorithm across diverse MoE configurations—including dense, sparse, and shared-expert variants—under a wide range of model settings and datasets of varying scales and modalities. Our results confirm the existence of LMC in MoE architectures and offer fundamental insights into the functional landscape and optimization dynamics of deep learning models.

Computer Vision · Vision Models & Multimodal

Haoqian Liang, Xiaohui Wang, Zhichao Li, Ya Yang, Naiyan Wang

Object concepts play a foundational role in human visual cognition, enabling perception, memory, and interaction in the physical world. Inspired by findings in developmental psychology—where infants are shown to acquire object understanding through observation of motion—we propose a biologically inspired framework for learning object-centric visual representations in an unsupervised manner. We were inspired by the insight that motion boundary serves as a strong signal for object-level grouping, which can be used to derive pseudo-instance supervision from raw videos. Concretely, we generate motion-based instance masks using off-the-shelf optical flow and clustering algorithms, and use them to train visual encoders via contrastive learning. Our framework is fully label-free and does not rely on camera calibration, making it scalable to large-scale unstructured video data. We evaluate our approach on three downstream tasks spanning both low-level (monocular depth estimation) and high-level (3D object detection and occupancy prediction) vision. Our models outperform previous supervised and self-supervised baselines and demonstrate strong generalization to unseen scenes. These results suggest that motion-induced object representations offer a compelling alternative to existing vision foundation models, capturing a crucial but overlooked level of abstraction: the visual instance. The implementation can be found here: https://github.com/yulemao/Object_Concepts_Emerge_from_Motion

Optimization · Neural Network Optimization

Zixuan XIa, Aram Davtyan, Paolo Favaro

We propose KOALA++, a scalable Kalman-based optimization algorithm that explicitly models structured gradient uncertainty in neural network training. Unlike second-order methods, which rely on expensive second order gradient calculation, our method directly estimates the parameter covariance matrix by recursively updating compact gradient covariance products. This design improves upon the original KOALA framework that assumed diagonal covariance by implicitly capturing richer uncertainty structure without storing the full covariance matrix and avoiding large matrix inversions. Across diverse tasks, including image classification and language modeling, KOALA++ achieves accuracy on par or better than state-of-the-art second-order optimizers while maintaining the efficiency of first-order methods.

Reinforcement Learning · Deep RL

Yarden As, Chengrui (Ray) Qu, Benjamin Unger, Dong Ho Kang, Max van der Hart, Laixi Shi, Stelian Coros, Adam Wierman, Andreas Krause

Deploying reinforcement learning (RL) safely in the real world is challenging, as policies trained in simulators must face the inevitable *sim-to-real gap*. Robust safe RL techniques are provably safe, however difficult to scale, while domain randomization is more practical yet prone to unsafe behaviors. We address this gap by proposing SPiDR, short for Sim-to-real via Pessimistic Domain Randomization—a scalable algorithm with provable guarantees for safe sim-to-real transfer. SPiDR uses domain randomization to incorporate the uncertainty about the sim-to-real gap into the safety constraints, making it versatile and highly compatible with existing training pipelines. Through extensive experiments on sim-to-sim benchmarks and two distinct real-world robotic platforms, we demonstrate that SPiDR effectively ensures safety despite the sim-to-real gap while maintaining strong performance.

Deep Learning · Graph Neural Networks

Ningyi Liao, Zihao Yu, Siqiang Luo, Gao Cong

Graph Transformer (GT) has recently emerged as a promising neural network architecture for learning graph-structured data. However, its global attention mechanism with quadratic complexity concerning the graph scale prevents wider application to large graphs. Effectively representing graph information while ensuring learning efficiency remains challenging, as our analysis reveals that current GT designs targeting scalability still suffer from the computational bottleneck related to graph-scale operations. In this work, we tackle the GT scalability issue by proposing HubGT, a scalable Graph Transformer boosted by fully decoupled graph processing and simplified learning. HubGT represents the graph by a novel hierarchical scheme exploiting hub labels, which is shown to be more informative than plain adjacency by offering global connections while promoting locality, and is particularly suitable for handling complex graph patterns such as heterophily. We also design algorithms for efficiently constructing and querying the hub label hierarchy tailored for the GT attention training in scalable deployments. Notably, the precomputation and training processes of HubGT achieve complexities linear to the number of graph edges and nodes, respectively, while the training stage completely removes graph-related computations, leading to favorable mini-batch capability and GPU utilization. Extensive experiments demonstrate that HubGT is efficient in terms of computational enhancement and mini-batch capability over existing GT designs on large-scale benchmarks, while achieving top-tier effectiveness on both homophilous and heterophilous graphs.

Probabilistic Methods · Monte Carlo and Sampling Methods

James Cuin, Davide Carbone, O. Deniz Akyildiz

We utilise a sampler originating from nonequilibrium statistical mechanics, termed here Jarzynski-adjusted Langevin algorithm (JALA), to build statistical estimation methods in latent variable models. We achieve this by leveraging Jarzynski’s equality and developing algorithms based on a weighted version of the unadjusted Langevin algorithm (ULA) with recursively updated weights. Adapting this for latent variable models, we develop a sequential Monte Carlo (SMC) method that provides the maximum marginal likelihood estimate of the parameters, termed JALA-EM. Under suitable regularity assumptions on the marginal likelihood, we provide a nonasymptotic analysis of the JALA-EM scheme implemented with stochastic gradient descent and show that it provably converges to the maximum marginal likelihood estimate. We demonstrate the performance of JALA-EM on a variety of latent variable models and show that it performs comparably to existing methods in terms of accuracy and computational efficiency. Importantly, the ability to recursively estimate marginal likelihoods—an uncommon feature among scalable methods—makes our approach particularly suited for model selection, which we validate through dedicated experiments.