论文检索

Reinforcement Learning · Multi-agent

Yuchen Xiao, lei yuan, Ruiqi Xue, Tieyue Yin, Yang Yu

Extracting skills from multi-agent offline dataset improves learning efficiency via sharing task-invariant coordination skills among tasks. In settings where tasks occur sequentially and the space of skills grows exponentially, existing approaches that rely on heuristically designed and fixed-sized skill libraries struggle to resolve the problem of distributional shift and interference, facing catastrophic forgetting and plasticity loss. To address this problem and endow agents with the ability to continually discover and reuse coordination skills in open-environment, we propose COMAD, a principled framework for **C**ontinual **O**ffline **M**ulti-**a**gent Skill **D**iscovery via Skill Partition and Reuse. We first discover skills from mixed multi-agent behavior data with an auto-encoder to transform coordination knowledge into reusable coordination skills. Then we construct a skill-augmented policy learning objective with multi-head architectures, explicitly guiding the advantage function with reusable skills identified via a density-based reusability estimator. Theoretical analysis shows our method approximates the optimum of a continual skill discovery problem. Empirical results across diverse MARL benchmarks show that COMAD continually expands its skill library to mitigate interference, achieving superior forward and backward transfer for task streams compared to multiple baselines.

General Machine Learning · Causality

Clément Yvernes, Emilie Devijver, Marianne Clausel, Eric Gaussier

The do-calculus defines a general system of inference for interventional queries, allowing causal quantities to be transformed through successive applications of its rules. This process induces a rich space of equivalent interventional expressions, but combining and ordering these rules remains challenging. In this work, we introduce derivation graphs, which represent how do-calculus rules are applied and combined, and characterize the full space of observational and interventional probabilities which are equivalent under the do-calculus. The structure of these graphs yields a simple procedure that uses at most four applications of do-calculus rules. Finally, we show how applying identification algorithms to equivalent causal queries produces multiple valid estimands for the same causal quantity, eventually yielding more efficient estimators.

Deep Learning · Attention Mechanisms

Jiefang Xiao, Maolin Gao, Simon Weber, Guandao Yang, Daniel Cremers

Learning mappings between infinite-dimensional function spaces, or operator learning, is essential for many machine learning applications. Although transformer-based operators are popular, they often rely on token-wise attention. These methods treat continuous fields as discrete tokens and usually ignore the global functional structure. We introduce {Functional Attention}, which reinterprets attention as a functional correspondence between adaptive bases. Inspired by geometric functional maps, our method replaces softmax affinities with structured linear operators. This yields a compact, generalizable, resolution-invariant representation that explicitly captures global dependencies. Experiments demonstrate that {Functional Attention} can match state-of-the-art performance in many operator learning tasks, including solving PDEs, 3D segmentation, and regression, while remaining robust to varying discretizations.

Social Aspects · Accountability, Transparency, and Interpretability

Viraaji Mothukuri, Reza M. Parizi

Multi-step prompt injection attacks on LLM agents present a fundamental detection challenge because malicious intent emerges only after workflows complete, while individual actions remain legitimate in isolation. Existing defenses, including input sanitization, output validation, and instruction hierarchy, operate on individual actions or content patterns and cannot capture this sequential structure. We present \texttt{CausalTrace}, a detection system that reframes prompt-injection defense as causal inference. It constructs Structural Causal Models from agent trajectories with typed edges capturing data dependency, trust transfer, and state enablement, then applies Pearl's do-calculus to answer a counterfactual question, namely whether the harmful outcome would have occurred if the injection had been blocked. This formalization enables a principled distinction between attacks that depend on injections and benign workflows that share surface-level features. Evaluation on a dataset spanning crowdsourced traces, LLM agent benchmarks, and semi-real and real scenarios demonstrates strong detection performance, outperforming content-based baselines while requiring minimal LLM inference cost. Bidirectional slicing recovers complete attack chains, providing interpretable explanations that trace exploitation to its causal origins.

Reinforcement Learning · Batch/Offline

Miduo Cui, Haochen Wang, Shangqin Mao, Xun Yang, Qianlong Xie, Xingxing Wang, Xuri Ge, Ying Zhou, Zhiwei XU

Auto-bidding is a core component of real-time advertising systems, where decisions must optimize long-term performance under budget and cost constraints, while online exploration is prohibitively risky. Offline reinforcement learning and, more recently, Transformer-based sequence modeling have shown promise for learning bidding policies from logged data, but their unimodal and purely parametric formulations often collapse multiple effective bidding strategies into suboptimal averaged actions and perform unreliably under sparse or long-tail traffic. To mitigate these limitations, we propose **DRIVE** (Distributional and Retrieval-Augmented Bidding with Value Evaluation), a unified Transformer-based framework that decouples candidate action generation from decision making for offline auto-bidding. DRIVE combines distributional action modeling, retrieval-augmented candidate generation from high-quality historical decisions, and value-based evaluation to select the most promising bid at inference time. Extensive experiments on AuctionNet and additional offline reinforcement learning benchmarks demonstrate that DRIVE consistently improves bidding performance and generalizes well across multiple Transformer–based methods.

General Machine Learning · Representation Learning

Shubham Gupta, Zichao Li, Tianyi Chen, Cem Subakan, Siva Reddy, Perouz Taslakian, Valentina Zantedeschi

Information retrieval is a core component of many intelligent systems as it enables conditioning of outputs on new and large-scale datasets. While effective, the standard practice of encoding data into high-dimensional representations for similarity search entails large memory and compute footprints, and also makes it hard to inspect the inner workings of the system. Hierarchical retrieval methods offer an interpretable alternative by organizing data at multiple granular levels, yet do not match the efficiency and performance of flat retrieval approaches. In this paper, we propose Retreever, a tree-based method that makes hierarchical retrieval viable at scale by directly optimizing its structure for retrieval performance while naturally providing transparency through meaningful semantic groupings. Our method offers the flexibility to balance cost and utility by indexing data using representations from any tree level. We show that Retreever delivers strong coarse (intermediate levels) and fine representations (terminal level), while achieving the highest retrieval accuracy at the lowest latency among hierarchical methods. These results demonstrate that this family of techniques is viable in practical applications.

Deep Learning · Generative Models and Autoencoders

Gaël Heck, Sylvie Le Hégarat-Mascle, Nicolas Lermé

Reassembling $N$ fragments in $n$-dimensional space is a shape reconstruction task that is invariant to global rigid motions. Training directly on $\mathcal{M}=\mathrm{SE}(n)^N$ can be ill-posed: standard losses penalize solutions that differ only by a global transform. Existing methods often address this with ad-hoc anchoring which breaks permutation invariance across fragments and can introduce biases that must be mitigated with extensive and costly data augmentation. We propose a geometric framework that enforces invariance by construction. First, a **Global Gauge Fixing** (GGF) strategy deterministically aligns configurations using an intrinsic generalized-inertia rule. Second, we introduce a **quotient-invariant Flow Matching objective** that operates via orthogonal projection onto the horizontal tangent bundle. This construction factors out global pose at each timestep, enabling the model to learn only shape-changing dynamics on the quotient space $\mathcal{M}/\mathrm{SE}(n)$. Our unified $\mathrm{SE}(n)$-invariant framework admits efficient closed-form 2D/3D instantiations and improves accuracy on polygonal jigsaw puzzles and 3D fracture reassembly benchmarks.

Jianke Zhang, Yucheng Hu, Yanjiang Guo, Xiaoyu Chen, Yichen Liu, Wenna Chen, Chaochao Lu, Jianyu Chen

Building generalist robot policies that can handle diverse tasks in open-ended environments is a central challenge in robotics. To leverage knowledge from large-scale pretraining, prior work (VLA) has typically built generalist policies either on top of vision-language models (VLMs) or generative models. However, both semantic understanding from vision-language pretraining and visual dynamics modeling from visual-generation pretraining are crucial for embodied robots. Recent unified models of generation and understanding have demonstrated strong capabilities in both comprehension and generation through large-scale pretraining. We posit that robotic policy learning can likewise benefit from the combined strengths of understanding, planning and continuous future representation learning. Building on this insight, we introduce UniCoD, which acquires the ability to dynamically model high-dimensional visual features through pretraining on over 1M internet-scale instructional manipulation videos. Subsequently, UniCoD is fine-tuned on data collected from the robot embodiment, enabling the learning of mappings from predictive representations to action tokens. Extensive experiments show our approach consistently outperforms baseline methods in terms of 9\% and 12\% across simulation environments and real-world out-of-distribution tasks.

Applications · Chemistry, Physics, and Earth Sciences

Vansh Ramani, Har Ashish Arora, Dhairya Kuchhal, Sayan Ranu, Tarak Karmakar

High-fidelity solubility prediction is fundamental to pharmaceutical development and environmental partitioning, where accurate modeling must couple molecular structure with thermodynamic behavior across diverse chemical environments. However, recent advancements have been dominated by deep learning architectures that often sacrifice physical interpretability for predictive power. We challenge this trend by showing that state-of-the-art performance does not require such non-transparent architectures. To address this, we introduce $Dissolvr$, a transparent framework for molecular solubility prediction. In addition, we perform a comprehensive literature review and a benchmarking study against various methods. We show that $Dissolvr$ approaches the aleatoric limit of experimental uncertainty and achieves OOD generalization through structural invariance derived by mapping molecules to physically-grounded descriptors. Then, we present an LLM-assisted post-hoc explanation pipeline that bridges the gap between symbolic model artifacts and chemically grounded narratives. Finally, a comparative benchmark of a survey involving 22 expert chemists reveals that expert evaluators provide deep insights.

Applications · Everything Else

Xiaoyang Liu, Zineng Dong, Yifan Bai, Yantao Li, Yuntian Liu, Tao Luo

Statement autoformalization acts as a critical bridge between human mathematics and formal mathematics by translating natural language problems into formal language. While prior works have focused on data synthesis and diverse training paradigms to optimize end-to-end Large Language Models (LLMs), they typically treat formal code as flat sequences, neglecting the hierarchical logic inherent in mathematical statements. In this work, we introduce Decompose, Structure, and Repair (DSR), a neuro-symbolic framework that restructures autoformalization into a modular pipeline. DSR decomposes statements into logical components and maps them to structured operator trees, leveraging this topological blueprint to precisely localize and repair errors via sub-tree refinement. Furthermore, we introduce PRIME, a benchmark of 156 undergraduate and graduate-level theorems selected from canonical textbooks and expertly annotated in Lean 4. Experimental results demonstrate that DSR establishes a new state-of-the-art, consistently outperforming baselines under equivalent computational budgets. The benchmark, code, and detailed experimental results are available at https://anonymous.4open.science/r/DSR-4A51.

Applications · Health / Medicine

Darin Tsui, Kunal Talreja, Daniel Saeedi, Amirali Aghazadeh

Protein language models (pLMs) have emerged as powerful predictors of protein structure and function. However, the computational circuits underlying their predictions remain poorly understood. Recent mechanistic interpretability methods decompose pLM representations into interpretable features, but they treat each layer independently and thus fail to capture cross-layer computation, limiting their ability to approximate the full model. We introduce ProtoMech, a framework for discovering computational circuits in pLMs using cross-layer transcoders that learn sparse latent representations jointly across layers to capture the model’s full computational circuitry. Applied to the pLM ESM2, ProtoMech recovers 82–89\% of the original performance on protein family classification and function prediction tasks. ProtoMech then identifies compressed circuits that use <1\% of the latent space while retaining up to 79\% of model accuracy, revealing correspondence with structural and functional motifs, including binding, signaling, and stability. Steering along these circuits enables high-fitness protein design, surpassing baseline methods in more than 70\% of cases. These results establish ProtoMech as a principled framework for protein circuit tracing.

Deep Learning · Graph Neural Networks

Jun Yin, Peng Huo, Bangguo Zhu, Hao Yan, Xuchen Wang, Shirui Pan, Chengqi Zhang

In recent advances, to enable a fully data-driven learning paradigm on relational databases (RDB), relational deep learning (RDL) is proposed to structure the RDB as a heterogeneous entity graph and adopt the graph neural network (GNN) as the predictive model. However, existing RDL methods neglect the imbalance problem of relational data in RDBs and risk under-representing the minority entities, leading to an unusable model in practice. In this work, we investigate, for the first time, class imbalance problem in RDB entity classification and design the relation-centric minority synthetic over-sampling GNN (**Rel-MOSS**), in order to fill a critical void in the current literature. Specifically, to mitigate the issue of minority-related information being submerged by majority counterparts, we design the relation-wise gating controller to modulate neighborhood messages from each individual relation type. Based on the relational-gated representations, we further propose the relation-guided minority synthesizer for over-sampling, which integrates the entity relational signatures to maintain relational consistency. Extensive experiments on 12 entity classification datasets provide compelling evidence for the superiority of Rel-MOSS, yielding an average improvement of up to 2.46% and 4.00% in terms of *Balanced Accuracy* and *G-Mean*, compared with SOTA RDL methods and classic methods for handling class imbalance.

Theory · Learning Theory

Peiyuan Zhang, Syamantak Kumar, Kevin Tian, Purnamrita Sarkar

Sparse PCA is one of the most well-studied problems in high-dimensional statistics. In this problem, we are given samples from a distribution with covariance $\\mathbf{\Sigma}$, whose top eigenvector $\\mathbf{v} \in \\mathbb{R}^d$ is $s$-sparse. Existing sparse PCA algorithms can be broadly categorized into (1) combinatorial algorithms (e.g., diagonal or elementwise covariance thresholding) and (2) SDP-based algorithms. While combinatorial algorithms are much simpler, they are typically only analyzed under the spiked identity model (where $\\mathbf{\Sigma} \propto \\mathbf{I}_d + \gamma \\mathbf{v}\\mathbf{v}^\top$ for some $\gamma > 0$), whereas SDP-based algorithms require no additional assumptions on $\\mathbf{\Sigma}$. We demonstrate explicit counterexample covariances $\\mathbf{\Sigma}$ against the success of standard combinatorial algorithms for sparse PCA, when moving beyond the spiked identity model. In light of this discrepancy, we give the first combinatorial method for sparse PCA that provably succeeds for general $\\mathbf{\Sigma}$ using $\\mathsf{poly}(s, \log(d))$ samples and $d^2 \cdot \\mathsf{poly}(s, \log(d))$ time, by providing a global convergence guarantee on the truncated power method of Yuan and Zhang (JMLR, 2013). We provide a natural generalization of our method to recovering $k$ sparse principal components. Finally, we evaluate our method on synthetic and real-world sparse PCA datasets.

Deep Learning · Large Language Models

Jian Hu, Mingjie Liu, Ximing Lu, Fang Wu, Zaid Harchaoui, Shizhe Diao, Yejin Choi, Pavlo Molchanov, Jun Yang, Jan Kautz 等

Reinforcement Learning with Verifiable Rewards (RLVR) has emerged as a key ingredient for unlocking complex reasoning capabilities in large language models. Recent work ProRL \citep{liu2025prorl} has shown promise in scaling RL by increasing the number of training steps. However, performance plateaus after thousands of steps, with clear diminishing returns from allocating more computation to additional training. In this work, we investigate a complementary paradigm for scaling RL: \textbf{BroRL}—increasing the number of rollouts per example to hundreds to exhaustively \textbf{Bro}aden exploration, which yields continuous performance gains beyond the saturation point observed in ProRL when scaling the number of training steps. Our approach is motivated by a mass balance equation analysis allowing us to characterize the rate of change in probability mass for correct and incorrect tokens during the reinforcement process. We show that under a one-step RL assumption, sampled rollout tokens contribute to correct-mass expansion, while unsampled tokens outside rollouts may lead to gains or losses depending on their distribution and the net reward balance. Importantly, as the number of rollouts per example $N$ increases, the effect of unsampled terms diminishes, making overall correct-mass expansion more likely. To validate our theoretical analysis, we conduct simulations under more relaxed conditions and find that a sufficiently large rollout size $N$—corresponding to ample exploration—can increase the probability mass of correct tokens broadly, and in our simulator it increases all correct-token probabilities and eliminates knowledge shrinkage. Empirically, BroRL revives models saturated after 3K ProRL training steps and demonstrates robust, continuous improvement, achieving strong results for the 1.5B model across diverse benchmarks. Notably, under the same training time, BroRL is both more data- and compute-efficient: large-$N$ rollouts reduce the number of filtered samples during dynamic sampling at the algorithmic level and nearly double generation throughput compared to ProRL in our hardware setup; this throughput increase is consistent with shifting generation from a more memory-bound regime toward a more compute-bound one.

Deep Learning · Generative Models and Autoencoders

Denis Rakitin, Ivan Shchekotov, Viacheslav Meshchaninov, Dmitry Vetrov

Unpaired domain translation remains a challenging task due to the need of finding a balance between faithfulness and realism. In this paper, we propose a method called Regularized Distribution Matching Distillation (RDMD) that combines the best properties of Optimal Transport (OT) and diffusion-based domain translation methods. Instead of the conventional adversarial training, RDMD utilizes diffusion-based distribution matching, addressing the common shortcomings of OT methods and providing a strong initialization for the trained models. RDMD provides efficient one-step inference, explicitly controls the input-output alignment via regularization of the transport cost and maintains high faithfulness similar to the OT methods. We prove that in theory RDMD approximates the OT map and demonstrate its empirical performance on several tasks, including unpaired image-to-image translation in pixel and latent space and unpaired text detoxification. Empirical results show that RDMD achieves a comparable or better faithfulness-realism trade-off compared to the diffusion and OT baselines.

Probabilistic Methods · Bayesian Models and Methods

Yujia Guo, Daolang Huang, Xinyu Zhang, Sammie Katt, Samuel Kaski, Ayush Bharti

Bayesian experimental design (BED) is a principled framework for data-efficient design of sequential experiments. However, existing BED methods are unable to adapt to dynamic constraints inherent in real-world tasks due to budget limitations, varying costs, or physical constraints that restrict how designs evolve over time. In this paper, we introduce a novel approach to BED that enables constrained optimization of experimental designs by combining offline pre-training of an amortized policy and a posterior network with online multi-step lookahead planning using scenario trees. We empirically demonstrate that our method yields substantially more informative design sequences than existing methods across a range of constrained BED tasks, while incurring only a modest additional computational overhead.

Deep Learning · Large Language Models

Gagan Mundada, Zihan Huang, Rohan Surana, Sheldon Yu, Jennifer Zhang, Xintong Li, Tong Yu, Lina Yao, Jingbo Shang, Julian McAuley 等

Group Relative Policy Optimization (GRPO) is effective for training language models on complex reasoning. However, since the objective is defined relative to a group of sampled trajectories, extended deliberation can create more chances to realize relative gains, leading to inefficient reasoning and overthinking, and complicating the trade-off between correctness and rollout efficiency. Controlling this behavior is difficult in practice, considering (i) Length penalties are hard to calibrate because longer rollouts may reflect harder problems that require longer reasoning, penalizing tokens risks truncating useful reasoning along with redundant continuation; and (ii) supervision that directly indicates when to continue or stop is typically unavailable beyond final answer correctness. We propose Weakly Supervised GRPO (WS-GRPO), which improves rollout efficiency by converting terminal rewards into correctness-aware guidance over partial trajectories. Unlike global length penalties that are hard to calibrate, WS-GRPO trains a preference model from outcome-only correctness to produce prefix-level signals that indicate when additional continuation is beneficial. Thus, WS-GRPO supplies outcome-derived continue/stop guidance, reducing redundant deliberation while maintaining accuracy. We provide theoretical results and empirically show on reasoning benchmarks that WS-GRPO substantially reduces rollout length while remaining competitive with GRPO baselines.

Applications · Time Series

Fengming Zhang, Wenjie Du, Huan Zhang, Ke Yu, Shen Qu

Time series imputation benefits from leveraging cross-feature correlations, yet existing attention based methods re-discover feature relationships at each layer, lacking persistent anchors to maintain consistent representations. To address this, we propose HELIX, which assigns each feature a learnable feature identity, a persistent embedding that captures intrinsic semantic properties throughout the network. Unlike graph-based methods that rely on predefined topology and assume homogeneous spatial relationships, HELIX learns arbitrary feature dependencies end-to-end from temporal co-variation, naturally handling datasets where features mix spatial locations with semantic variables. Integrated with hybrid temporal-feature attention, HELIX achieves the state-of-the-art performance, ranking first among 17 methods across 21 experimental settings. Furthermore, our mechanistic analysis reveals that feature attention progressively aligns with underlying physical structure across layers, demonstrating more effectively exploits cross-feature dependencies for imputation.

Siyan Zhao, Zhihui Xie, Mengchen Liu, Jing Huang, Guan Pang, Feiyu Chen, Aditya Grover

Knowledge distillation improves large language model (LLM) reasoning by compressing the knowledge of a teacher LLM to train smaller LLMs. On-policy distillation advances this approach by having the student sample its own trajectories while a teacher LLM provides dense token-level supervision, addressing the distribution mismatch between training and inference in off-policy distillation methods. However, on-policy distillation typically requires a separate, often larger, teacher LLM and does not explicitly leverage ground-truth solutions available in reasoning datasets. Inspired by the intuition that a sufficiently capable LLM can rationalize external privileged reasoning traces and teach its weaker self (i.e., the version without access to privileged information), we introduce On-Policy Self-Distillation (OPSD), a framework where a single model acts as both teacher and student by conditioning on different contexts. The teacher policy conditions on privileged information (e.g., verified reasoning traces) while the student policy sees only the question; training minimizes the per-token divergence between these distributions over the student's own rollouts. We demonstrate the efficacy of our method on multiple mathematical reasoning benchmarks, achieving 4-8× token efficiency compared to reinforcement learning methods such as GRPO and superior performance over off-policy distillation methods.

Applications · Language, Speech and Dialog

Vadim Popov, Wenju Gu, Tasnima Sadekova, Georgii Aparin, Assel Yermekova

Continuous diffusion for categorical data is a framework belonging to the diffusion family and aiming at generating discrete data. The scientific interest to such models has been constantly increasing these days because researchers try to achieve a challenging goal of finding reasonable alternatives to autoregressive large language models. In this paper, we study the properties of the structure of the latent space corresponding to discrete tokens expressed in terms of Kullback-Leibler divergence on diffusion path measures and accuracy of the correct token prediction by the optimally trained diffusion model. We find that FSQ tokenization scheme has the latent space structure with the properties that make it best suited for continuous diffusion for categorical data as verified through rigorous theoretical analysis and extensive numerical experiments. To validate our findings in real-life scenario, we train several text-to-speech diffusion models having speech tokens as intermediate acoustic features, and show that the one based on FSQ tokens indeed performs the best, and, moreover, it outperforms its strong LLM-based counterpart, at the same time being significantly smaller and faster.