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Applications · Neuroscience, Cognitive Science

Xinyu Shi, Zhaofei Yu

The training of deep Spiking Neural Networks (SNNs) has traditionally relied on Batch Normalization (BN), which stabilizes input currents and gradients during training. However, BN is not a universal solution. It is unsuitable for variable-length tasks and scenarios with reduced batch size, constraining the development of deep SNNs, where removing BN typically causes the training to fail to converge. This dependence stems not from a fundamental necessity of BN but from the current lack of reasonable initialization methods for SNNs. This paper addresses this core limitation by proposing SpikeInit, a novel initialization framework for SNNs. By modeling the response curve and gradient of spiking layers, SpikeInit initializes the weights and shape parameters of surrogate gradients to maintain stable firing rates during forward propagation and stable gradient magnitudes during backpropagation. Extensive experiments demonstrate that deep SNNs with SpikeInit can be trained stably without normalization and achieve superior performance compared to their normalized counterparts under identical settings. Furthermore, we demonstrate the scalability of SpikeInit by successfully training an ultra-deep, 1000-layer SNN without normalization. Our work provides a foundational step toward large-scale normalization-free SNN, liberating SNN design from the constraints of normalization.

Arnas Uselis, Andrea Dittadi, Seong Joon Oh

Compositional generalization, the ability to recognize familiar parts in novel contexts, is a defining property of intelligent systems. Modern models are trained on massive datasets, yet these are vanishingly small compared to the full combinatorial space of possible data, raising the question of whether models can reliably generalize to unseen combinations. To formalize what this requires, we propose a set of practically motivated desiderata that any compositionally generalizing system must satisfy, and analyze their implications under standard training with linear classification heads. We show that these desiderata necessitate \emph{linear factorization}, where representations decompose additively into per-concept components, and further imply near-orthogonality across factors. We establish dimension bounds that link the number of concepts to the geometry of representations. Empirically, we survey CLIP and SigLIP families, finding strong evidence for linear factorization, approximate orthogonality, and a tight correlation between the quality of factorization and compositional generalization. Together, our results identify the structural conditions that embeddings must satisfy for compositional generalization, and provide both theoretical clarity and empirical diagnostics for developing foundation models that generalize compositionally.

Applications · Chemistry, Physics, and Earth Sciences

Mica Consens, Kevin Yang, James Hall, Ashley Conard, BO WANG, Lorin Crawford, Alan Moses, Alex Lu

Genome language models (gLM) have the potential to further understanding of regulatory genomics without requiring labeled data. Most gLMs are pretrained using sequence reconstruction tasks inspired by natural language processing, but recent studies have shown that these gLMs often fail to capture biological signal. To overcome this, we introduce pretraining tasks that predict the rate of evolution. These tasks are designed so that they can be composed with sequence reconstruction, enabling a controlled comparison of predicting sequence only, evolutionary rate only, or both. To address gaps in existing evaluations, we developed a suite of biologically grounded benchmarks. Across these tasks, and for established variant effect prediction benchmarks, models pretrained on both sequence and evolutionary rate outperform those trained on sequence alone, and training on evolutionary rate can make the even the relatively small models in our work competitive with much larger existing gLMs for some tasks. These results establish evolution as a key training target for genome-scale models.

Deep Learning · Large Language Models

Varun Ursekar, Apaar Shanker, Veronica Chatrath, Yuan Xue, Samuel Denton

An important emerging application of coding agents is *agent optimization*: the iterative improvement of a *target agent* through edit–execute–evaluate cycles. Despite its relevance, the community lacks a systematic understanding of coding agent performance on this task. Agent optimization differs fundamentally from conventional software engineering: the target agent interleaves deterministic code with stochastic LLM completions, requiring structured capture of both intermediate reasoning and downstream execution outcomes. To address these challenges, we introduce VeRO (**Ve**rsioning, **R**ewards, and **O**bservations), which provides (1) a reproducible evaluation harness with versioned agent snapshots, budget-controlled evaluation, and structured execution traces, and (2) a benchmark suite of target agents and tasks with reference evaluation procedures. Using VeRO, we conduct an empirical study comparing optimizer configurations across tasks and analyzing which modifications reliably improve target agent performance. We release VeRO to support research on agent optimization as a core capability for coding agents.

Deep Learning · Large Language Models

Yuran Sun, Chuan Wu

Prompt optimization is critical for maximizing the performance of large language models (LLMs). However, it often relies on costly labeled data. Self-supervised methods reduce data dependency, but they suffer from optimization ambiguity or high computational costs. To address these limitations, we propose the Meta-Reasoning Prompt Engineering Agent (MR.PEA), a self-supervised prompt optimization framework that operates with minimal input. MR.PEA leverages meta-reasoning to iteratively build task-specific knowledge, including problem-solving strategies and evaluation criteria, while adaptively retrieving external information to enhance its understanding. This knowledge guides the generation of diverse validation examples, targeted prompt refinement, and comprehensive quality assessments. Experiments on GSM8K and Big-Bench Hard show that MR.PEA outperforms existing baselines, achieving an average performance gain of 7.4% with an optimization cost as low as $0.01 per task.

Theory · Probabilistic Methods

Youheng Zhu, Yiping Lu

Inference-time scaling has recently emerged as a powerful paradigm for improving the reasoning capability of large language models. Among various approaches, \emph{Sequential Monte Carlo (SMC)} has become a particularly important framework, enabling iterative generation, evaluation, rejection, and resampling of intermediate reasoning trajectories. A central component in this process is the \emph{reward model}, which evaluates partial solutions and guides the allocation of computation during inference. However, in practice, true reward models are never available. All deployed systems rely on \emph{approximate reward models}, raising a fundamental question: \emph{Why and when do approximate reward models suffice for effective inference-time scaling?} In this work, we provide a theoretical answer. We identify the \emph{Bellman error} of the approximate reward model as the key quantity governing the effectiveness of SMC-based inference-time scaling. For a reasoning process of length $T$, we show that if the Bellman error of the approximate reward model is bounded by $O(1/T)$, then combining this reward model with SMC reduces the computational complexity of reasoning from exponential in $T$ to polynomial in $T$. This yields an \emph{exponential improvement} in inference efficiency despite using only approximate rewards.

Deep Learning · Large Language Models

Siwei Wu, Yizhi Li, Yuyang Song, Wei Zhang, Yang Wang, Riza Batista-Navarro, Xian Yang, Mingjie Tang, Bryan Dai, Jian Yang 等

Training agentic models for terminal-based tasks critically depends on high-quality terminal trajectories that capture realistic long-horizon interactions across diverse domains. However, constructing such data at scale remains challenging due to two key requirements: \textbf{\emph{Executability}}, since each instance requires a suitable and often distinct Docker environment; and \textbf{\emph{Verifiability}}, because heterogeneous task outputs preclude unified, standardized verification. To address these challenges, we propose \textbf{TerminalTraj}, a scalable pipeline that (i) filters high-quality repositories to construct Dockerized execution environments, (ii) generates Docker-aligned task instances, and (iii) synthesizes agent trajectories with executable validation code. Using TerminalTraj, we curate 32K Docker images and generate 50,733 verified terminal trajectories across eight domains. Models trained on this data with the Qwen2.5-Coder backbone achieve consistent performance improvements on TerminalBench (TB), with gains of up to 20\% on TB 1.0 and 10\% on TB 2.0 over their respective backbones. Notably, \textbf{TerminalTraj-32B} achieves strong performance among models with fewer than 100B parameters, reaching 35.30\% on TB 1.0 and 22.00\% on TB 2.0, and demonstrates improved test-time scaling behavior.

Social Aspects · Accountability, Transparency, and Interpretability

Joseph Paillard, Angel REYERO LOBO, Denis-Alexander Engemann, Thirion Bertrand

Feature-importance methods show promise for transforming machine learning (ML) models from predictive engines into tools for scientific discovery. However, expressive models can be unstable due to data sampling and algorithmic stochasticity, leading to inaccurate variable importance estimates, undermining their utility in critical biomedical applications. While ensembling offers a remedy, the choice between explaining a single ensemble model or aggregating individual model explanations is non-trivial due to the non-linearity of importance measures, and remains largely understudied. Our theoretical analysis, developed under assumptions accommodating complex state-of-the-art ML models, reveals that this choice is governed by a trade-off involving the model's excess risk. In contrast to prior literature, we show that ensembling at the model level provides more accurate variable-importance estimates, particularly for expressive models, by reducing this leading error term. We validate these findings on classical benchmarks and a large-scale proteomic study from the UK Biobank.

Theory · Optimization

Alex Saad-Falcon, Brighton Ancelin, Justin Romberg

We analyze a compressed variant of Oja's algorithm for estimating the principal eigenvector of the data covariance matrix using only two adaptive measurements per sample. At each iteration, we observe one measurement along the current estimate and one in a random orthogonal direction. We prove that after $t$ iterations, the expected sine-squared error to the true eigenvector is $\mathcal{O}(\lambda_1\lambda_2 d^2 / (\Delta^2 t))$, where $d$ is the ambient dimension, $\lambda_1, \lambda_2$ are the leading eigenvalues, and $\Delta = \lambda_1 - \lambda_2$ is the eigengap. We complement this with a matching information-theoretic lower bound of $\Omega(\lambda_1\lambda_2 d^2 / (\Delta^2 t))$ --- the first for compressed eigenvector estimation --- proving that the $d^2$ factor, an additional factor of $d$ compared to full-observation PCA, is the fundamental cost of compression and cannot be improved. Our analysis handles the noisy setting where the covariance has nonzero trailing eigenvalues, providing the first convergence guarantee for adaptive compressed subspace tracking beyond the noiseless case.

Theory · Optimization

Jinyi Huang, Jinlong Lei, Guodong Shi

Distributionally Robust Optimization (DRO) is widely used to improve model robustness, with existing methods addressing either geometric perturbations (e.g., input shifts) or statistical contamination (e.g., heavy-tailed noise and outliers) effectively. However, these uncertainty sources often co-exist. Coupling them through a single divergence or optimal transport constraint conflates geometric displacement with loss-based outlierness, which often leads to the discarding of informative high-leverage samples. We introduce nested DRO, a bilevel formulation that combines optimal transport with an outer $\\phi$-divergence constraint to decouple geometric smoothing from statistical robustness. We prove that this structure naturally induces a geometry-invariant, loss-based reweighting mechanism that separates outlier suppression from transport-induced regularization. We derive a tractable strong dual for the resulting non-convex problem and show its equivalence to variance-regularized risk minimization, providing a rigorous theoretical justification for reweighting gains as a natural consequence of dualization. Empirical results on synthetic and real datasets demonstrate that nested DRO consistently outperforms geometry-coupled DRO baselines, particularly under heavy-tailed contamination where preserving high-leverage structure is crucial.

Social Aspects · Alignment

Advait Yadav, Sidney Black, Oliver Sourbut

Large language model (LLM) agents increasingly coordinate in multi-agent systems, yet we lack an understanding of where and why cooperation failures may arise. In many real-world coordination problems, from knowledge sharing in organizations to code documentation, helping others carries negligible personal cost while generating substantial collective benefits. However, whether LLM agents cooperate when helping neither benefits nor harms the helper, despite being given explicit instructions to do so, remains unknown. We build a multi-agent setup designed to study cooperative behavior in a frictionless environment, removing all strategic complexity from cooperation. We find that capability does not predict cooperation: OpenAI o3 achieves only 17\% of optimal collective performance while OpenAI o3-mini reaches 50\%, despite identical instructions to maximize group revenue. Through a causal decomposition that automates one side of agent communication, we separate cooperation failures from competence failures, tracing their origins through agent reasoning analysis. Testing targeted interventions, we find that explicit protocols double performance for low-competence models, and tiny sharing incentives improve models with weak cooperation. These results demonstrate that even when helping is free and strategically trivial, many LLMs fail to follow the instructed cooperative objectives, requiring interventions based on specific failure modes. Our findings suggest that scaling intelligence alone will not solve coordination problems in multi-agent systems and will require deliberate cooperative design, even when helping others costs nothing.

Deep Learning · Other Representation Learning

Deyu Bo, Xinchao Wang

Multi-modal dataset distillation (MDD) seeks to compress large-scale multi-modal datasets into a compact set of synthetic pairs. Existing methods employ a dual-trajectory matching framework to align the teacher and student models within each modality. While effective, this paradigm incurs non-negligible memory and computational overhead due to the checkpoint storage and bi-level optimization over synthetic data. To address these limitations, we propose analytic parameter matching (APM), which theoretically derives the analytic parameters of modal projectors to replace the inner-loop optimization, and then aligns the analytic projector parameters of teacher and student models. APM offers two key advantages: (1) it replaces checkpoint-intensive storage with only two cached matrices, significantly reducing memory consumption; and (2) it computes analytic parameters in a single forward pass, thereby avoiding costly bi-level optimization. Empirically, APM achieves up to 65$\times$ storage reduction and 9.6$\times$ faster distillation, while scaling to 1,000 synthetic pairs. Extensive experiments on image-text and audio-text benchmarks demonstrate the effectiveness of APM in cross-modal retrieval tasks, \eg, 12.8 IR@1 and 17.8 TR@1 in Flickr30k with 100 synthetic pairs. Moreover, APM exhibits notable generalization performance in cross-architecture evaluation and zero-shot classification tasks.

General Machine Learning · Representation Learning

Yuanyuan Wang, Wenjie Wang, Kun Zhang, Mingming Gong

Bridging the gap between visual realism and physical understanding is a core challenge for video-based world models. We study the structural identifiability of continuous-time physical laws from raw pixels, focusing on whether an encoder-only pipeline can uniquely recover the parameters of second-order linear ODEs. We prove that a level-set slope-coverage condition ensures the learned latent space is locally affine to the true physical state, enabling exact parameter recovery. Our theory provides the first characterization of minimal data requirements across damping regimes, establishing that underdamped systems are identifiable from a single video clip, whereas other regimes require three diverse trajectories. We further introduce a variance-floor regularizer to stabilize the decoder-free objective and prevent latent collapse. Validated on synthetic and real-world data, our approach demonstrates that interpretable physical constants can be reliably estimated from video without the need for compute-intensive pixel reconstruction, ensuring both physical correctness and transparency.

Applications · Health / Medicine

Yu Zhao, Hao Guan, Yongcheng Jing, Ying Zhang, Dacheng Tao

Large Language Models (LLMs) have shown strong potential in complex medical reasoning yet face diminishing gains under inference scaling laws. While existing studies augment LLMs with various knowledge types, it remains unclear how effectively the additional costs translate into accuracy. In this paper, we explore how meta-cognition of LLMs, i.e., their self-awareness of their own knowledge states, can regulate the reasoning process. Specifically, we propose MedCoG, a Medical Meta-Cognition Agent with Knowledge Graph, where the meta-cognitive assessments of task complexity, familiarity, and knowledge density dynamically regulate utilization of procedural, episodic, and factual knowledge. The LLM-centric on-demand reasoning aims to mitigate scaling laws by (1) reducing costs via avoiding indiscriminate scaling, (2) improving accuracy via filtering out distractive knowledge. To validate this, we empirically characterize the scaling curve and introduce inference density to quantify inference efficiency, defined as the ratio of theoretically effective cost to actual cost. Experiments demonstrate the effectiveness and efficiency of MedCoG on five hard sets of medical benchmarks, yielding $5.5\times$ inference density. Furthermore, the Oracle study highlights the significant potential of meta-cognitive regulation.

Deep Learning · Robustness

Yuxiang Xu, Rundong He, Zhiyuan Yan, Yicong Dong, Zhongyi Han, Xiaoyan Wang, Yilong Yin

The detection of synthetic images has traditionally been framed as a binary classification problem. However, we argue that this formulation overlooks a fundamental structural property of generative datasets: synthetic images are not independent samples, but are implicitly paired with real images sharing the same semantic source. Existing methods treat real and fake images as independent instances, failing to capture generation-induced relational discrepancies in real–fake pairs. Moreover, models tend to rapidly overfit to seen fake patterns, leading to poor generalization to unseen ones. To overcome these challenges, we propose a novel detection framework that explicitly mines real–fake pairs by constructing source-guided mappings or leveraging nearest-neighbor relationships in the CLIP embedding space. We then introduce pair-wise discrepancy learning that explicitly enlarges generation-induced deviations and discrepancy inversion to mitigate overfitting. Moreover, to preserve pretrained semantic representations while improving generalization, we adopt a bias-only fine-tuning scheme that restricts model capacity during adaptation. Extensive experiments show that our approach achieves superior generalization across unseen fake patterns.

Theory · Optimization

Jiechao Zhang, Huichun Zhang, Jian Sun, Wei Zeng

We propose a novel algorithm that accelerates optimal transport by exploiting intrinsic symmetries induced by finite group actions. The core of our approach is to recover the orbit decomposition and the associated algebraic structure directly from the cost matrix—without requiring prior knowledge of the group—and to reduce the original transport problem to a substantially smaller problem on the orbit space. This reduction preserves optimality while achieving a significant drop in computational complexity. We develop efficient solvers for two central classes of optimal transport: linear OT and entropy‑regularized OT. Experiments on synthetic data and real‑world image datasets confirm the efficiency and robustness of the method. To our knowledge, this work is the first to systematically incorporate symmetry groups into optimal transport, providing both a theoretical framework and a practical pathway to computational acceleration.

Applications · Chemistry, Physics, and Earth Sciences

Jianbao Cao, zhangrui zhao, Bohan Feng, Zixuan Hu, Rui Li, Haiyuan Wan, Chenxi Li, jingyuan Li, Wenzhe Cai, LEI BAI 等

Automated laboratories hold the promise of accelerating scientific discovery, yet their deployment is bottlenecked by the difficulty of designing safe and executable environments. While simulator-based design offers scalability, existing 3D scene generation methods are primarily tailored for household settings, optimizing for visual plausibility while neglecting the rigorous functional semantics and safety constraints essential for scientific experimentation. We present LabBuilder, an end-to-end system that generates and verifies 3D laboratory layouts from concise textual specifications. It operates through three tightly coupled components: LabForge first curates a meta-dataset of annotated assets and chemical knowledge, translating natural language specifications into structured protocols; building on these protocols, LabGen synthesizes laboratory layouts via an iterative, constraint-aware optimization strategy; finally, LabTouchstone evaluates the resulting layouts as a unified benchmark. Extensive experiments demonstrate that LabBuilder significantly outperforms existing state-of-the-art methods, producing laboratory environments that are not only realistic but also functionally valid and safe for complex experimental workflows.

Deep Learning · Large Language Models

Zixuan Wang, Yifei He, Zihan Wang, Kun Wang, Chaomeng chen

Large language models (LLMs) face a "loyalty dilemma" when correctness is conditioned on an active world-of-discourse. We identify a systemic failure mode---world misattribution---where models implicitly ground generation in an incompatible regime and drift from the target world. We propose World Entropy Tethering (WET), an inference-time monitor-and-tether: a world-entropy probe flags drift risk on prompt anchors, and a conditional score matching geometry model identifies tethering heads for entropy-gated rescaling. Experiments show: (I) Linear Separability: world labels are linearly decodable from internal states; (II) Geometric Drift: hallucinations are preceded by measurable deviations from the target world region; and (III) Targeted Mitigation: WET improves world consistency and reduces hallucination rates by up to 22.4% without compromising generation quality. Code is available at https://anonymous.4open.science/r/WET-ADA0/.

Deep Learning · Generative Models and Autoencoders

Jaehoon Yoo, Wonjung Kim, Chanhyuk Lee, Seunghoon Hong

Masked Diffusion Models (MDMs) have emerged as a promising alternative to autoregressive models in language modeling, offering the advantages of parallel decoding and bidirectional context processing within a simple yet effective framework. Specifically, their explicit distinction between masked tokens and data allows their simple framework and effective conditional generation. However, MDMs typically require many sampling iterations due to factorization errors stemming from simultaneous token updates. We observe that a theoretical lower bound of the factorization error exists, which standard MDMs cannot reduce due to their use of a deterministic single-state mask. In this paper, we propose the Infinite Masked Diffusion Model (IMDM), which introduces a stochastic infinite-state mask to mitigate the theoretical bound while directly inheriting the benefits of MDMs, including the compatibility with pre-trained weights. We empirically demonstrate that MDM fails to perform few-step generation even in a simple synthetic task due to the factorization error bound, whereas IMDM can find an efficient solution for the same task. Finally, when equipped with appropriate distillation methods, IMDM surpasses existing few-step distillation methods on LM1B and OpenWebText datasets.

Theory · Online Learning and Bandits

Wenhao Yang, Yibo Wang, Yuanyu Wan, Lijun Zhang

Online convex optimization in non-stationary environments has garnered considerable attention in the literature. Recently, Pasteris et al. (2024) investigate online convex optimization with the optimal switching regret, defined as the sum of the static regret over each segment, where the segmentation is an arbitrary partition of the entire time horizon. For general convex functions, their work has established an optimal switching regret bound. However, it remains open whether similar bounds are attainable for other types of convex functions, such as exponentially concave or strongly convex functions. In this paper, we affirmatively answer this question by proposing a novel meta-algorithm, termed IRESET, which is used to aggregate the decisions from a group of experts. The essence of our method lies in running multiple experts over a set of intervals, and then employing a meta-algorithm equipped with second-order bounds to sequentially combine their decisions. We leverage the segment tree structure to analyze the switching regret over the entire time horizon, and offer new insights into utilizing recursive equations over the segment tree. By choosing appropriate expert-algorithms for IRESET, our methods achieve logarithmic switching regret bounds for exponentially concave or strongly convex functions, respectively.