论文检索

Applications · Chemistry and Drug Discovery

Elena Zamaraeva, Christopher Collins, George Darling, Matthew S Dyer, Bei Peng, Rahul Savani, Dmytro Antypov, Vladimir Gusev, Judith Clymo, Paul Spirakis 等

Geometry optimization of atomic structures is a common and crucial task in computational chemistry and materials design. Following the learning to optimize paradigm, we propose a new multi-agent reinforcement learning method called Multi-Agent Crystal Structure optimization (MACS) to address the problem of periodic crystal structure optimization. MACS treats geometry optimization as a partially observable Markov game in which atoms are agents that adjust their positions to collectively discover a stable configuration. We train MACS across various compositions of reported crystalline materials to obtain a policy that successfully optimizes structures from the training compositions as well as structures of larger sizes and unseen compositions, confirming its excellent scalability and zero-shot transferability. We benchmark our approach against a broad range of state-of-the-art optimization methods and demonstrate that MACS optimizes periodic crystal structures significantly faster, with fewer energy calculations, and the lowest failure rate.

Data-centric AI · Everything Else

Jingyuan He, Jiongnan Liu, Vishan Oberoi, Bolin Wu, Mahima Jagadeesh Patel, Kangrui Mao, Chuning Shi, I-Ta Lee, Arnold Overwijk, Chenyan Xiong

Recommender systems are among the most impactful AI applications, interacting with billions of users every day, guiding them to relevant products, services, or information tailored to their preferences.However, the research and development of recommender systems are hindered by existing datasets that fail to capture realistic user behaviors and inconsistent evaluation settings that lead to ambiguous conclusions.This paper introduces the \textbf{O}pen \textbf{R}ecommendation \textbf{B}enchmark for Reproducible Research with H\textbf{I}dden \textbf{T}ests (\textbf{ORBIT}), a unified benchmark for consistent and realistic evaluation of recommendation models. ORBIT offers a standardized evaluation framework of public datasets with reproducible splits and transparent settings for its public leaderboard. Additionally, ORBIT introduces a new webpage recommendation task, ClueWeb-Reco, featuring web browsing sequences from 87 million public, high-quality webpages. ClueWeb-Reco is a synthetic dataset derived from real, user-consented, and privacy-guaranteed browsing data. It aligns with modern recommendation scenarios and is reserved as the hidden test part of our leaderboard to challenge recommendation models' generalization ability. ORBIT measures 12 representative recommendation models on its public benchmark and introduces a prompted LLM baseline on the ClueWeb-Reco hidden test.Our benchmark results reflect general improvements of recommender systems on the public datasets, with variable individual performances.The results on the hidden test reveal the limitations of existing approaches in large-scale webpage recommendation and highlight the potential for improvements with LLM integrations.ORBIT benchmark, leaderboard, and codebase are available at \url{https://www.open-reco-bench.ai}.

Theory · Reinforcement Learning and Planning

Shinji Ito, Kevin Jamieson, Haipeng Luo, Arnab Maiti, Taira Tsuchiya

We study online learning in finite-horizon episodic Markov decision processes (MDPs) under the challenging \textit{aggregate bandit feedback} model, where the learner observes only the cumulative loss incurred in each episode, rather than individual losses at each state-action pair. While prior work in this setting has focused exclusively on worst-case analysis, we initiate the study of \textit{best-of-both-worlds} (BOBW) algorithms that achieve low regret in both stochastic and adversarial environments. We propose the first BOBW algorithms for episodic tabular MDPs with aggregate bandit feedback. In the case of known transitions, our algorithms achieve $O(\log T)$ regret in stochastic settings and ${O}(\sqrt{T})$ regret in adversarial ones. Importantly, we also establish matching lower bounds, showing the optimality of our algorithms in this setting. We further extend our approach to unknown-transition settings by incorporating confidence-based techniques. Our results rely on a combination of FTRL over occupancy measures, self-bounding techniques, and new loss estimators inspired by recent advances in online shortest path problems. Along the way, we also provide the first individual-gap-dependent lower bounds and demonstrate near-optimal BOBW algorithms for shortest path problems with bandit feedback.

Probabilistic Methods

Truong Buu Phan, Ashish Khisti

We study channel simulation and distributed matching, two fundamental problems with several applications to machine learning, using a recently introduced generalization of the standard rejection sampling (RS) algorithm known as Ensemble Rejection Sampling (ERS). For channel simulation, we propose a new coding scheme based on ERS that achieves a near-optimal coding rate. In this process, we demonstrate that standard RS can also achieve a near-optimal coding rate and generalize the result of Braverman and Garg (2014) to the continuous alphabet setting. Next, as our main contribution, we present a distributed matching lemma for ERS, which serves as the rejection sampling counterpart to the Poisson Matching Lemma (PML) introduced by Li and Anantharam (2021). Our result also generalizes a recent work on importance matching lemma (Phan et al, 2024) and, to our knowledge, is the first result on distributed matching in the family of rejection sampling schemes where the matching probability is close to PML. We demonstrate the practical significance of our approach over prior works by applying it to distributed compression. The effectiveness of our proposed scheme is validated through experiments involving synthetic Gaussian sources and distributed image compression using the MNIST dataset.

Computer Vision · Vision Models & Multimodal

Philip Schroeder, Ondrej Biza, Thomas Weng, Hongyin Luo, Jim Glass

Vision-language models (VLMs) have exhibited impressive capabilities across diverse image understanding tasks, but still struggle in settings that require reasoning over extended sequences of camera frames from a video. This limits their utility in embodied settings, which require reasoning over long frame sequences from a continuous stream of visual input at each moment of a task attempt. To address this limitation, we propose ROVER (Reasoning Over VidEo Recursively), a framework that enables the model to recursively decompose long-horizon video trajectories into segments corresponding to shorter subtasks within the trajectory. In doing so, ROVER facilitates more focused and accurate reasoning over temporally localized frame sequences without losing global context. We evaluate ROVER, implemented using an in-context learning approach, on diverse OpenX Embodiment videos and on a new dataset derived from RoboCasa that consists of 543 videos showing both expert and perturbed non-expert trajectories across 27 manipulation tasks. ROVER outperforms strong baselines across three video reasoning tasks: task progress estimation, frame-level natural language reasoning, and video question answering. We observe that, by reducing the number of frames the model reasons over at each timestep, ROVER mitigates model hallucinations, especially during unexpected or non-optimal moments of a trajectory. In addition, by enabling the implementation of a subtask-specific sliding context window, ROVER's time complexity scales linearly with video length, an asymptotic improvement over baselines.

Deep Learning · Graph Neural Networks

Yixuan Ma, Kai Yi, Pietro Lió, Shi Jin, Yuguang Wang

Hypergraphs effectively model higher-order relationships in natural phenomena, capturing complex interactions beyond pairwise connections. We introduce a novel hypergraph message passing framework inspired by interacting particle systems, where hyperedges act as fields inducing shared node dynamics. By incorporating attraction, repulsion, and Allen-Cahn forcing terms, particles of varying classes and features achieve class-dependent equilibrium, enabling separability through the particle-driven message passing. We investigate both first-order and second-order particle system equations for modeling these dynamics, which mitigate over-smoothing and heterophily thus can capture complete interactions. The more stable second-order system permits deeper message passing. Furthermore, we enhance deterministic message passing with stochastic element to account for interaction uncertainties. We prove theoretically that our approach mitigates over-smoothing by maintaining a positive lower bound on the hypergraph Dirichlet energy during propagation and thus to enable hypergraph message passing to go deep. Empirically, our models demonstrate competitive performance on diverse real-world hypergraph node classification tasks, excelling on both homophilic and heterophilic datasets. Source code is available at \href{https://github.com/Xuan-Elfin/HAMP}{the link}.

Applications · Robotics

Inkook Chun, Seungjae Lee, Michael Albergo, Saining Xie, Eric Vanden-Eijnden

Diffusion- and flow-based policies deliver state-of-the-art performance on long-horizon robotic manipulation and imitation-learning tasks. However, these controllers employ a fixed inference budget at every control step, regardless of task complexity, leading to computational inefficiency for simple subtasks while potentially underperforming on challenging ones. To address these issues, we introduce Difficulty-Aware Stochastic Interpolant Policy (DA-SIP), a framework that enables robotic controllers to adaptively adjust their integration horizon in real-time based on task difficulty. Our approach employs a difficulty classifier that analyzes RGB-D observations to dynamically select the step budget, the optimal solver variant, and ODE/SDE integration at each control cycle. DA-SIP builds upon the stochastic interpolant formulation to provide a unified framework that unlocks diverse training and inference configurations for diffusion- and flow-based policies. Through comprehensive benchmarks across diverse manipulation tasks, DA-SIP achieves 2.6-4.4× reduction in total computation time while maintaining task-success rates comparable to fixed maximum-computation baselines. By implementing adaptive computation within this framework, DA-SIP transforms generative robot controllers into efficient, task-aware systems that intelligently allocate inference resources where they provide the greatest benefit.

Deep Learning · Generative Models and Autoencoders

Hugo Negrel, Florentin Coeurdoux, Michael Albergo, Eric Vanden-Eijnden

We propose a framework for learning maps between probability distributions that broadly generalizes the time dynamics of flow and diffusion models. To enable this, we generalize stochastic interpolants by replacing the scalar time variable with vectors, matrices, or linear operators, allowing us to bridge probability distributions across multiple dimensional spaces. This approach enables the construction of versatile generative models capable of fulfilling multiple tasks without task-specific training. Our operator-based interpolants not only provide a unifying theoretical perspective for existing generative models but also extend their capabilities. Through numerical experiments, we demonstrate the zero-shot efficacy of our method on conditional generation and inpainting, fine-tuning and posterior sampling, and multiscale modeling, suggesting its potential as a generic task-agnostic alternative to specialized models.

Shiguang Wu, Yaqing Wang, Yatao Bian, Quanming Yao

Meta-learning enables learning systems to adapt quickly to new tasks, similar to humans. Different meta-learning approaches all work under/with the mini-batch episodic training framework. Such framework naturally gives the information about task identity, which can serve as additional supervision for meta-training to improve generalizability. We propose to exploit task identity as additional supervision in meta-training, inspired by the alignment and discrimination ability which is is intrinsic in human's fast learning. This is achieved by contrasting what meta-learners learn, i.e., model representations. The proposed ConML is evaluating and optimizing the contrastive meta-objective under a problem- and learner-agnostic meta-training framework. We demonstrate that ConML integrates seamlessly with existing meta-learners, as well as in-context learning models, and brings significant boost in performance with small implementation cost.

General Machine Learning · Transfer, Multitask and Meta-learning

Shiguang Wu, Yaqing Wang, Yatao Bian, Quanming Yao

Meta-learning enables learning systems to adapt quickly to new tasks, similar to humans. Different meta-learning approaches all work under/with the mini-batch episodic training framework. Such framework naturally gives the information about task identity, which can serve as additional supervision for meta-training to improve generalizability. We propose to exploit task identity as additional supervision in meta-training, inspired by the alignment and discrimination ability which is is intrinsic in human's fast learning. This is achieved by contrasting what meta-learners learn, i.e., model representations. The proposed ConML is evaluating and optimizing the contrastive meta-objective under a problem- and learner-agnostic meta-training framework. We demonstrate that ConML integrates seamlessly with existing meta-learners, as well as in-context learning models, and brings significant boost in performance with small implementation cost.

Computer Vision · Vision Models & Multimodal

Yutong Wang, Haiyu Wang, Sai Qian Zhang

Vision-Language Models (VLMs) are integral to tasks such as image captioning and visual question answering, but their high computational cost, driven by large memory footprints and processing time, limits their scalability and real-time applicability. In this work, we propose leveraging Singular-Value Decomposition (SVD) over the joint query (Q), key (K), and value (V) weight matrices to reduce KV cache size and computational overhead. We in addition introduce an efficient rank allocation strategy that dynamically adjusts the SVD rank based on its impact on VLM accuracy, achieving a significant reduction in both memory usage and computational cost. Finally, we extend this approach by applying quantization to both VLM weights and activations, resulting in a highly efficient VLM. Our method outperforms previous approaches that rely solely on quantization or SVD by achieving more than $10$% accuracy improvement while consuming less hardware cost, making it better for real-time deployment on resource-constrained devices. We open source our code at https://github.com/SAI-Lab-NYU/QSVD.

Probabilistic Methods · Monte Carlo and Sampling Methods

Emmanuel Anaya Gonzalez, Sairam Vaidya, Kanghee Park, Ruyi Ji, Taylor Berg-Kirkpatrick, Loris D'Antoni

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.

Reinforcement Learning · Batch Offline

Yassine Chemingui, Aryan Deshwal, Alan Fern, Thanh Nguyen-Tang, Jana Doppa

We study the problem of Offline Safe Reinforcement Learning (OSRL), where the goal is to learn a reward-maximizing policy from fixed data under a cumulative cost constraint. We propose a novel OSRL approach that frames the problem as a minimax objective and solves it by combining offline RL with online optimization algorithms. We prove the approximate optimality of this approach when integrated with an approximate offline RL oracle and no-regret online optimization. We also present a practical approximation that can be combined with any offline RL algorithm, eliminating the need for offline policy evaluation. Empirical results on the DSRL benchmark demonstrate that our method reliably enforces safety constraints under stringent cost budgets, while achieving high rewards. The code is available at https://github.com/yassineCh/O3SRL.

Applications · Language, Speech and Dialog

Keshav Ramji, Tahira Naseem, Ramón Astudillo

When language model (LM) users aim to improve the quality of its generations, it is crucial to specify concrete behavioral attributes that the model should strive to reflect. However, curating such principles across many domains, even non-exhaustively, requires a labor-intensive annotation process. To automate this process, we propose eliciting these latent attributes that guide model reasoning toward human-preferred responses by explicitly modeling them in a self-correction setting. Our approach mines new principles from the LM itself and compresses the discovered elements to an interpretable set via clustering. Specifically, we employ a form of posterior-regularized Monte Carlo Expectation-Maximization to both identify a condensed set of the most effective latent principles and teach the LM to strategically invoke them in order to intrinsically refine its responses. We demonstrate that bootstrapping our algorithm over multiple iterations enables smaller language models (7-8B parameters) to self-improve, achieving +8-10\% in AlpacaEval win-rate, an average of +0.3 on MT-Bench, and +19-23\% in principle-following win-rate on IFEval. We also show that clustering the principles yields interpretable and diverse model-generated constitutions while retaining model performance. The gains that our method achieves highlight the potential of automated, principle-driven post-training recipes toward continual self-improvement.

Reinforcement Learning · Multi-agent

Chen Lu, Ke Xue, Lei Yuan, Yao Wang, Yaoyuan Wang, Sheng Fu, Chao Qian

The performance of an algorithm often critically depends on its hyperparameter configuration. Dynamic algorithm configuration (DAC) is a recent trend in automated machine learning, which can dynamically adjust the algorithm’s configuration during the execution process and relieve users from tedious trial-and-error tuning tasks. Recently, multi-agent reinforcement learning (MARL) approaches have improved the configuration of multiple heterogeneous hyperparameters, making various parameter configurations for complex algorithms possible. However, many complex algorithms have inherent inter-dependencies among multiple parameters (e.g., determining the operator type first and then the operator's parameter), which are, however, not considered in previous approaches, thus leading to sub-optimal results. In this paper, we propose the sequential multi-agent DAC (Seq-MADAC) framework to address this issue by considering the inherent inter-dependencies of multiple parameters. Specifically, we propose a sequential advantage decomposition network, which can leverage action-order information through sequential advantage decomposition. Experiments from synthetic functions to the configuration of multi-objective optimization algorithms demonstrate Seq-MADAC's superior performance over state-of-the-art MARL methods and show strong generalization across problem classes. Seq-MADAC establishes a new paradigm for the widespread dependency-aware automated algorithm configuration. Our code is available at https://github.com/lamda-bbo/seq-madac.

Optimization · Bayesian & Black-box Optimization

WEI XING, Zhenjie Lu, Akeel Shah

Existing Multi-fidelity Bayesian Optimization (MFBO) methods ignore the convergence behavior of the multi-fidelity surrogate as the fidelity increases, leading to inefficient exploration and suboptimal performance. We introduce CAMO (Convergence-Aware Multi-fidelity Optimization), a principled framework based on Linear Fidelity Differential Equations (LFiDEs) that explicitly encodes convergence of fidelity-indexed outputs and employs a closed-form nonstationary kernel. We rigorously prove the existence and pointwise/uniform convergence to the high fidelity surrogate under mild restrictions and provide new convergence results for general FiDEs using smooth, non-smooth and even non-convex Lyapunov functions, establishing a bridge between MFBO and the theory of subgradient flows in non-smooth optimisation theory. Combined with a fidelity-aware acquisition function, CAMO outperforms state-of-the-art MFBO methods on a majority of synthetic and real-world benchmarks, with up to a four-fold improvement in optimisation performance and a dramatic speed-up in convergence. CAMO offers a tractable and theoretically grounded approach to convergence-aware MFBO.

General Machine Learning · Representation Learning

Chenguang Duan, Yuling Jiao, Huazhen Lin, Wensen Ma, Jerry Yang

Learning transferable data representations from abundant unlabeled data remains a central challenge in machine learning. Although numerous self-supervised learning methods have been proposed to address this challenge, a significant class of these approaches aligns the covariance or correlation matrix with the identity matrix. Despite impressive performance across various downstream tasks, these methods often suffer from biased sample risk, leading to substantial optimization shifts in mini-batch settings and complicating theoretical analysis. In this paper, we introduce a novel \underline{\bf Adv}ersarial \underline{\bf S}elf-\underline{\bf S}upervised Representation \underline{\bf L}earning (Adv-SSL) for unbiased transfer learning with no additional cost compared to its biased counterparts. Our approach not only outperforms the existing methods across multiple benchmark datasets but is also supported by comprehensive end-to-end theoretical guarantees. Our analysis reveals that the minimax optimization in Adv-SSL encourages representations to form well-separated clusters in the embedding space, provided there is sufficient upstream unlabeled data. As a result, our method achieves strong classification performance even with limited downstream labels, shedding new light on few-shot learning.

Applications · Neuroscience, Cognitive Science

Tianxiao He, Malhar Patel, Chenyi Li, Anna Maslarova, Mihály Vöröslakos, Nalini Ramanathan, Wei-Lun Hung, Gyorgy Buzsaki, Erdem Varol

Recent advances in large-scale neural recordings have enabled accurate decoding of behavior and cognitive states, yet decoding anatomical regions remains underexplored, despite being crucial for consistent targeting in multiday recordings and effective deep brain stimulation. Current approaches typically rely on external anatomical information, from atlas-based planning to post hoc histology, which are limited in precision, longitudinal applicability, and real-time feedback. In this work, we develop a self-supervised learning framework, Lfp2vec, to infer anatomical regions directly from the neural signal in vivo. We adapt an audio-pretrained transformer model by continuing self-supervised training on a large corpus of unlabeled local-field-potential (LFP) data, then fine-tuning for anatomical region decoding. Ablations show that combining out-of-domain initialization with in-domain self-supervision outperforms training from scratch. We demonstrate that our method achieves strong zero-shot generalization across different labs and probe geometries, and outperforming state-of-the-art self-supervised models on electrophysiology data. The learned embeddings form anatomically coherent clusters and transfer effectively to downstream tasks like disease classification with minimal fine-tuning. Altogether, our approach enables zero-shot prediction of brain regions in novel subjects, demonstrates that LFP signals encode rich anatomical information, and establishes self-supervised learning on raw LFP as a foundation to learn representations that can be tuned for diverse neural decoding tasks. Code to reproduce our results is found in the github repository at https://github.com/tianxiao18/lfp2vec.

Optimization · Optimization and Learning under Uncertainty

Jongyeong Lee, Junya Honda, Shinji Ito, Min-hwan Oh

Follow-the-Regularized-Leader (FTRL) policies have achieved Best-of-Both-Worlds (BOBW) results in various settings through hybrid regularizers, whereas analogous results for Follow-the-Perturbed-Leader (FTPL) remain limited due to inherent analytical challenges. To advance the analytical foundations of FTPL, we revisit classical FTRL-FTPL duality for unbounded perturbations and establish BOBW results for FTPL under a broad family of asymmetric unbounded Fréchet-type perturbations, including hybrid perturbations combining Gumbel-type and Fréchet-type tails. These results not only extend the BOBW results of FTPL but also offer new insights into designing alternative FTPL policies competitive with hybrid regularization approaches. Motivated by earlier observations in two-armed bandits, we further investigate the connection between the $1/2$-Tsallis entropy and a Fréchet-type perturbation. Our numerical observations suggest that it corresponds to a symmetric Fréchet-type perturbation, and based on this, we establish the first BOBW guarantee for symmetric unbounded perturbations in the two-armed setting. In contrast, in general multi-armed bandits, we find an instance in which symmetric Fréchet-type perturbations violate the standard condition for BOBW analysis, which is a problem not observed with asymmetric or nonnegative Fréchet-type perturbations. Although this example does not rule out alternative analyses achieving BOBW results, it suggests the limitations of directly applying the relationship observed in two-armed cases to the general case and thus emphasizes the need for further investigation to fully understand the behavior of FTPL in broader settings.

Applications · Language, Speech and Dialog

Jingbo Yang, Bairu Hou, Wei Wei, Yujia Bao, Shiyu Chang

We describe KVLink, an approach for efficient key-value (KV) cache reuse in large language models (LLMs). In many LLM applications, different inputs can share overlapping context, such as the same retrieved document appearing in multiple queries. However, the LLMs still need to encode the entire context for each query, leading to redundant computation. In this paper, we investigate a new strategy to eliminate such inefficiency, where the KV cache of each document is precomputed independently. During inference, the KV caches of retrieved documents are concatenated, allowing the model to reuse cached representations instead of recomputing them. To mitigate the performance degradation when using KV caches computed independently for each document, KVLink introduces two key techniques: adjusting positional embeddings of the KV cache at inference to match the global position after concatenation, and using trainable special tokens to restore self-attention across independently encoded documents. Experiments across 7 datasets demonstrate that KVLink improves question answering accuracy by an average of 4% over state-of-the-art methods. Furthermore, by leveraging precomputed KV caches, our approach reduces time-to-first-token by up to 96% compared to standard LLM inference, making it a scalable and efficient solution for context reuse. Additionally, KVLink can be combined with KV cache compression to further save cache loading and storage overhead while outperforming the baselines.