论文检索

General Machine Learning · Sequential, Network, and Time Series Modeling

Sam Dauncey, Roger Wattenhofer

Tokenization is a hardcoded compression step which remains in the training pipeline of Large Language Models (LLMs), despite a general trend towards architectures becoming increasingly end-to-end. Prior work has shown promising results at scale in bringing this compression step inside the LLMs' architecture with heuristics to draw token boundaries, and also attempts to learn these token boundaries with straight-through estimates, which treat the problem of drawing discrete token boundaries as a continuous one. We show that these token boundaries can instead be learned using score function estimates, which have tighter theoretical guarantees due to directly optimizing the problem of drawing discrete token boundaries to minimize loss. We observe that techniques from reinforcement learning, such as time discounting, are necessary to reduce the variance of this score function sufficiently to make it practicable. We demonstrate that the resultant method outperforms prior proposed straight-through estimates, both qualitatively and quantitatively at the $100$ million parameter scale.

Deep Learning · Robustness

Hyo Seo Kim, Gang Luo, Can Chen, Binghui Wang, Yue Duan, Ren Wang

Evolutionary algorithms for adversarial attacks leverage population-based search to discover perturbations without gradient information, but suffer from inefficient crossover operations that destroy adversarial properties through discrete interpolation. We introduce Mode Connectivity Evolutionary Attack (MoCo-EA), which replaces traditional crossover with a novel Bézier crossover operator that optimizes perturbations along a continuous Bézier curve between parent perturbations. Our key insight is that adversarial examples lie on connected manifolds where intermediate points maintain, and often enhance attack effectiveness. We demonstrate three findings: (1) Successful adversarial perturbations exhibit mode connectivity; (2) Intermediate points along optimized paths achieve higher transferability than endpoints; (3) Bézier crossover dramatically outperforms discrete genetic operations while reducing convergence time and query requirements. By exploiting the geometric structure of adversarial space through path optimization, MoCo-EA provides an efficient and reliable method. Our work challenges the traditional view of adversarial examples as isolated points and opens new directions for both attack generation and defense research.

Deep Learning · Large Language Models

Nian Ran, Zhongzheng Li, Yue Wang, Qingsong Ran, Xiaoyuan Zhang, Shikun Feng, Richard Allmendinger, Xiaoguang Zhao

Multi-objective discrete optimization problems, such as molecular design, pose significant challenges due to their vast and unstructured combinatorial spaces. Traditional evolutionary algorithms often get trapped in local optima, while expert knowledge can provide crucial guidance for accelerating convergence. Large language models (LLMs) offer powerful priors and reasoning ability, making them natural optimizers when expert knowledge matters. However, closed-source LLMs, though strong in exploration, cannot update their parameters and thus cannot internalize experience. Conversely, smaller open models can be continually fine-tuned but lack broad knowledge and reasoning strength. We introduce Multi-LLM Collaborative Co-evolution (MCCE), a hybrid framework that unites a frozen closed-source LLM with a lightweight trainable model. The system maintains a trajectory memory of past search processes; the small model is progressively refined via reinforcement learning, with the two models jointly supporting and complementing each other in global exploration. Unlike model distillation, this process enhances the capabilities of both models through mutual inspiration. Experiments on multi-objective drug design benchmarks show that MCCE achieves state-of-the-art Pareto front quality and consistently outperforms baselines. These results highlight a new paradigm for enabling continual evolution in hybrid LLM systems, combining knowledge-driven exploration with experience-driven learning.The code of MCCE is available on https://anonymous.4open.science/r/MCCE_Anonymous-1F92

General Machine Learning · Causality

Min Xu, Xinyi Yin, Caihua Chen, Yuxuan Han, Houcai Shen, Yunfan Zhang

Offline contextual pricing often relies on logged observational data, but faces challenges from distributional shifts between training and deployment environments. Distributionally robust optimization (DRO) provides a principled approach to off-policy evaluation and learning (OPE/L). However, existing methods are mostly limited to discrete actions. Recent work has explored DRO for continuous treatments using inverse propensity weighting (IPW), while such IPW-based estimators can be sensitive to the convergence rate of propensity score estimates, particularly when estimated nonparametrically, which may lead to larger estimation errors and regret. In this work, we develop a doubly robust (DR) framework for distributionally robust OPE/L in continuous pricing settings. For evaluation, we propose a localized DR estimator that addresses the computational challenges of worst-case expectations by fitting only a small number of regressions, comparable to standard non-robust DR, while achieving semiparametric efficiency under mild product rate conditions. For learning, we leverage the inherent smoothness of demand noise to handle pricing-specific discontinuities in revenue outcomes (e.g., threshold-based purchase decisions), establishing a finite-sample regret bound of $\tilde{\mathcal{O}}_p(T^{-s/(2s+1)})$ for smoothness orders $s=1,2$. This bound improves upon existing regret rates in existing DRO-based off-policy learning (OPL) for continuous treatments. Extensive experiments under various levels of distribution shift validate our proposed framework.

Optimization · Discrete and Combinatorial Optimization

Peng Chen, Hailiang Zhao, Xueyan Tang, Yixuan Wang, Shuiguang Deng

Learning-augmented paging has been extensively studied in recent years. A key advantage over naive ML-based approaches is \emph{bounded robustness}, which guarantees worst-case performance even when predictions are inaccurate, making these algorithms valuable for real-world systems. Prior work achieves robustness bounds of $2H_k + O(1)$ in the randomized setting, leaving a gap to the optimal competitive ratio $H_k$. We are the first to study how to close this gap. In this paper, we begin by analyzing online optimality and provide a new proof of the latest $H_k$-competitive algorithm, which facilitates analysis in the learning-augmented setting. Then, we review existing learning-augmented paging algorithms and introduce a unifying primitive, the \emph{relative prediction budget}, which captures the essence of how to establish robustness and reveals that prior algorithms either overuse or underutilize predictions. Guided by the above analysis, we develop a new framework that achieves the best-possible robustness for learning-augmented paging: $H_k + O(1)$. Experiments further demonstrate strong practical performance.

Deep Learning · Theory

Erik Lager, Gilles Mordant, Amit Moscovich

Wasserstein metrics are increasingly adopted as similarity scores for images. We consider the sensitivity of Wasserstein metrics with respect to pixel-wise additive noise when the images are treated as discrete measures on the pixel grid. We derive finite-sample expectation bounds for a Gaussian noise model. Among other results, we prove that the error in the signed 2-Wasserstein distance scales with the square root of the noise standard deviation. This is favorable compared to the Euclidean metric that scales linearly, and thus provides a theoretical basis for the benefits of optimal transport distances in noisy settings. We present experiments that support our theoretical findings and point to a peculiar phenomenon where increasing the level of noise can decrease the Wasserstein distance. A case study on cryo-electron microscopy images demonstrates that the Wasserstein metric can capture the geometry of the data manifold in high noise settings even when the Euclidean metric fails.

Shirou Jing, Chunshu Wu, Chuan Liu, Arghavan Bahadorinejad, Feitong Qiao, Dongfang Liu, Tony Geng

Diffusion language models (DLMs) can match or surpass similarly sized autoregressive language models on language understanding and reasoning. However, their mask-and-denoise pretraining relies on heuristic random masking, which fails to target the most informative tokens. Consequently, the model spends significant computational effort on redundant or trivial tokens. To address this, we propose InfoDLM, an adaptive DLM pretraining framework that reformulates mask selection as an active, feedback-driven process. InfoDLM targets tokens that offer the highest measurable information gain during mask selection. Specifically, we: (1) introduce a Trainable Information-Gain (TIG) signal to quantify information gain of each masking configuration; (2) develop a feedback mechanism that adapts the masking policy to the model’s evolving state with a maturity indicator; and (3) jointly optimize the DLM and masking policy through an interleaved training flow with minimal computational overhead. Across reasoning-oriented benchmarks, InfoDLM achieves up to 13\% improvement in reasoning accuracy over a small variant of LLaDA under comparable pretraining budgets.

Deep Learning · Generative Models and Autoencoders

Paul Caucheteux, Clément Bonet, Anna Korba

Many modern generative models can be viewed as minimizing divergences between probability distributions, yet they rely on different algorithmic and geometric principles. Wasserstein gradient flows provide a continuous-time formulation for optimizing over distributions, and can be approximated through their implicit discretization via the Jordan–Kinderlehrer–Otto (JKO) scheme. In this work, we present a unified theoretical framework for generative modeling based on Wasserstein gradient flows, which we refer to as Generative Wasserstein Flows. We show that a broad class of existing methods can be derived as instances of parametric JKO schemes for f-divergences objectives, and we establish equivalences between several recently proposed algorithms. We extend this framework beyond f-divergences to integral probability metrics, deriving new JKO-based generative algorithms for objectives such as Maximum Mean Discrepancy. We also clarify their connections with GANs. Finally, we analyze parametric Wasserstein flows, where the evolution is restricted to distributions generated by parameterized maps. We characterize the resulting dynamics as projected or preconditioned Wasserstein gradient flows, highlighting the role of the Wasserstein geometry in shaping the learning dynamics of generative models.

Deep Learning · Large Language Models

Mikołaj Zasada, Łukasz Struski, Jacek Tabor, Marcin Kurdziel

Sparse Mixture-of-Experts (MoE) architectures enable scaling LLM parameters under a fixed inference budget by activating only a small subset of experts via top-k routing. While this preserves causality and suits autoregressive language models, the discrete top-k operator is not differentiable, forcing a fixed number of active experts per input and resulting in inefficient use of computation. We propose SoftMoE, which replaces discrete routing with a truncated soft top-k LapSum relaxation, allowing gradient-based optimization of expert routing. We further parameterize the mean number of active experts per layer and impose a global budget constraint, enabling the model to learn how to allocate expert capacity across layers. SoftMoE remains fully compatible with autoregressive modeling and achieves performance comparable to or better than sparse MoE on language modeling and downstream tasks, while activating significantly fewer experts. Notably, the learned allocation is highly non-uniform, with later layers activating more experts.

Optimization · Discrete and Combinatorial Optimization

Shengyu Feng, Tarun Suresh, Yiming Yang

Neural solvers have recently emerged as powerful tools for combinatorial optimization (CO). Among them, diffusion models have shown strong promise due to their ability to capture highly multimodal solution distributions in CO through iterative generative processes. However, training diffusion models typically requires large collections of near-optimal solutions, which limits their scalability and generalization. We address this fundamental challenge by extending adjoint matching, a powerful unsupervised diffusion training framework based on chain-rule–style gradient propagation in continuous spaces, to discrete combinatorial domains. Our approach resolves the broken-gradient issue inherent to discrete data and unifies local and global training objectives within a single principled framework. Empirically, our method consistently outperforms existing unsupervised baselines and achieves performance comparable to supervised diffusion models.

Optimization · Discrete and Combinatorial Optimization

Xinyi Ke, Kai Li, Junliang Xing, Yifan Zhang, Jian Cheng

Large language models (LLMs) have enabled rapid progress in automatic heuristic discovery (AHD), yet most existing methods are predominantly limited by static evaluation against fixed instance distributions, leading to potential overfitting and poor generalization under distributional shifts. We propose Algorithm Space Response Oracles (ASRO), a game-theoretic framework that reframes heuristic discovery as a program level co-evolution between solver and instance generator. ASRO models their interaction as a two-player zero-sum game, maintains growing strategy pools on both sides, and iteratively expands them via LLM-based best-response oracles against mixed opponent meta-strategies, thereby replacing static evaluation with an adaptive, self-generated curriculum. Across multiple combinatorial optimization domains, ASRO consistently outperforms static-training AHD baselines built on the same program search mechanisms, achieving substantially improved generalization and robustness on diverse and out-of-distribution instances.

Optimization · Discrete and Combinatorial Optimization

Achref Jaziri, Thibaut Cuvelier, Bruno De Backer

Large-scale Set Cover Problems (SCP) with millions of variables and complex cost structures require high-quality solutions within seconds, yet remain beyond the reach of exact solvers and pose severe generalization challenges for neural methods. Such problems necessitate decomposition into bounded subproblems; however, when the induced subproblem topology differs from that observed during training, existing neural approaches often fail to transfer reliably. We introduce Generative Large Neighborhood Search (GLNS), which reframes neighborhood selection as generation using a discrete diffusion model. Our key insight is that the diffusion denoising trajectory exposes variables exhibiting high prediction instability across timesteps and identifies regions where local repair yields downstream improvement. GLNS exploits this trajectory-level signal to construct high-impact neighborhoods via a localized, bounded-complexity generative sampling procedure, enabling robust neighborhood selection without retraining. As a result, GLNS transfers effectively across cost regimes and instance scales within SCP. Under tight and equal wall-clock budgets, GLNS consistently outperforms established neural baselines and achieves competitive performance with state-of-the-art MIP solvers. These results demonstrate trajectory-guided generation as a scalable framework for large-scale SCP and suggest potential relevance to other constrained optimization settings.

Applications · Computer Vision

Yuchen Xian, Yunqiu Xu, Yang He, Yi Yang

Multimodal image fusion (MMIF) aims to integrate complementary information from different modalities into a single fused image that preserves *fine local details* while maintaining *globally consistent appearance*. Most existing approaches build shared representations on 2D feature grids, which excel at modeling local structures but offer limited leverage over image-level appearance factors. To better optimize two objectives jointly, we redesign the shared representation by mapping inputs into a compact sequence of discrete *1D image tokens*, and instantiate this design with TiTok as a lightweight tokenizer, decoupling the shared representation from fixed pixel locations and concentrating image-level attributes into a small set of global tokens. We propose *Selective Token Editing* (STE): we sparsely update/replace only a small set of critical shared tokens, providing a lightweight token-level mechanism to steer global appearance coherence while keeping the fusion backbone unchanged and avoiding complex loss designs. Experiments on multiple benchmarks show that our method delivers *consistent, multi-metric improvements*—enhancing global coherence and local fidelity simultaneously—and achieves the *best overall performance* under comprehensive evaluation.

Social Aspects · Alignment

Yuanshuai Li, Yuping Yan, Jirui Han, Fei Ming, Lingjuan Lyu, Yaochu Jin

Hallucination remains a fundamental challenge for Multimodal Large Language Models (MLLMs). While Direct Preference Optimization (DPO) is a key alignment framework, existing approaches often rely heavily on costly external evaluators for scoring or rewriting, incurring off-policy learnability gaps and discretization loss. Due to the lack of access to internal states, such feedback overlooks the fine-grained conflicts between different modalities that lead to hallucinations during generation. To address this issue, we propose IRIS (Implicit Reward-Guided Internal Sifting), which leverages continuous implicit rewards in the native log-probability space to preserve full information density and capture internal modal competition. This on-policy paradigm eliminates learnability gaps by utilizing self-generated preference pairs. By sifting these pairs based on multimodal implicit rewards, IRIS ensures that optimization is driven by signals that directly resolve modal conflicts. Extensive experiments demonstrate that IRIS achieves highly competitive performance on key hallucination benchmarks using only 5.7k samples, without requiring any external feedback during preference alignment. These results confirm that IRIS provides an efficient and principled paradigm for mitigating MLLM hallucinations.

Applications · Chemistry, Physics, and Earth Sciences

Robin Winter, Julian Cremer, Djork-Arné Clevert

Virtual screening of billion-scale molecular libraries based on 3D shape similarity remains computationally prohibitive, requiring expensive conformational sampling and alignment, as done by established tools like *ROCS*. Here, we introduce *SAND* (**S**hape-**A**ware **N**eural **D**escriptor), a method that can retrieve shape similar molecules from their 2D graph alone. Our approach makes two key contributions: (1) a rank-preserving contrastive learning framework using differentiable Spearman correlation that results into representations where similarity strongly correlates with 3D molecular shape overlap (R=0.86), and (2) an end-to-end learned quantization-aware training scheme that jointly optimizes the encoder with a two-level IVF-PQ discretization step, achieving approximately $4\times$ better compression than post-hoc quantization at equivalent retrieval quality. We demonstrate that *SAND* enables searching over 10 billion molecules in less than a second on a single GPU node - a speedup of $>10^{8} \times$ compared to traditional methods. We release open-source code and trained weights to facilitate adoption.

Ruiqi Wu, Xuanhua He, Meng Cheng, Tianyu Yang, Yong Zhang, Zhuoliang Kang, Xunliang Cai, Xiaoming Wei, Chunle Guo, Chongyi Li 等

We propose **Infinite-World**, a robust interactive world model capable of maintaining coherent visual memory over **1000+ frames** in complex real-world environments. While existing world models can be efficiently optimized on synthetic data with perfect ground-truth, they lack an effective training paradigm for real-world videos due to noisy pose estimations and the scarcity of viewpoint revisits. To bridge this gap, we first introduce a **Hierarchical Pose-free Memory Compressor (HPMC)** that recursively distills historical latents into a fixed-budget representation. By jointly optimizing the compressor with the generative backbone, HPMC enables the model to autonomously anchor generations in the distant past with bounded computational cost, eliminating the need for explicit geometric priors. Second, we propose an **Uncertainty-aware Action Abstraction** module that discretizes continuous motion into a tri-state logic. This strategy maximizes the utilization of raw video data while shielding the deterministic action space from being corrupted by noisy trajectories, ensuring robust action-response learning. Furthermore, guided by insights from a pilot toy study, we employ a **Revisit-Dense Finetuning Strategy** using a compact, 30-minute dataset to efficiently activate the model’s long-range loop-closure capabilities. Extensive experiments, including objective metrics and user studies, demonstrate that Infinite-World achieves superior performance in visual quality, action controllability, and spatial consistency. Our code and data will be released.

Deep Learning · Sequential Models, Time series

Shohaib Shaffiey, Massimiliano Pierobon

The fields of AI-based disease fingerprinting, drug discovery and repurposing are currently among the emerging frontiers of machine learning applied to medicine. One major challenge is to obtain robust $\textit{in-silico}$ modeling of disease progression while accounting for the vastly different time scales of biochemical interactions, from gene expression to protein abundance and metabolic flux. Discrete sequence models inadequately represent such multi-scale interactions, and standard Neural Ordinary Differential Equations (NODEs) often fail to train stably under stiffness (different time scales). To address this, in this paper a Tri-Scale Stiff NODE is introduced, defined by hierarchically coupled latent differential equations that model the causal flow from genes to proteins and metabolites, and optimized using reconstruction error and information-theoretic mutual information. This enables continuous-time modeling of cellular responses to identify not only disease dynamics, but also drug perturbations that act within narrow time windows, often invisible to discrete-time approaches. Lyapunov analysis provides a theoretical guarantee that the modeled trajectories remain stable and well-behaved even under extreme stiffness. The developed modeling methodology is tested upon a public dataset (STATegra B-cell differentiation) and utilized for a proof-of-concept drug repurposing pipeline.

Social Aspects · Safety

Daizong Liu, Xiaowen Cai, Junhao Dong, Zhongliang Guo, Xiaoye Qu, Runwei Guan, Xiang Fang, Dengpan Ye

Large vision-language models (LVLMs) have demonstrated remarkable capabilities across a wide range of multimodal reasoning tasks. However, recent research shows that they are susceptible to adversarial examples. Existing LVLM attack methods are generally deployed in the white- or black-box setting, which severely rely on full-model gradients or elaborated transfer strategies, resulting in large resource costs. To this end, this paper focuses on a more efficient gray-box attack setting by solely accessing LVLM's vision encoder. Instead of using target images as the adversarial guidance, our main goal is to perturb the visual feature to best match more natural attacker-chosen target texts. Specifically, we develop a global semantic alignment module to project the visual features onto the SVD-structured subspace spanned by the textual semantics. We also propose to align detailed visual features with multi-context semantic texts extended by LLMs over discrete distributions via optimal transport. Extensive experiments demonstrate the superiority of the proposed method, while our attack is further proven to achieve great transferability across various LVLMs with CLIP-aware transfer designs.

Yitian Gong, Kuangwei Chen, Zhaoye Fei, Xiaogui Yang, Ke Chen, Yang Wang, Kexin Huang, Mingshu Chen, Ruixiao Li, Qinyuan Cheng 等

Discrete audio tokenizers are fundamental to empowering large language models with native audio processing and generation capabilities. Despite recent progress, existing approaches often rely on pretrained encoders, semantic distillation, or heterogeneous CNN-based architectures. These designs introduce fixed inductive biases that limit reconstruction fidelity and hinder effective scaling. In this paper, we argue that discrete audio tokenization should be learned fully end-to-end using a homogeneous and scalable architecture. Based on this perspective, we propose $\textbf{TAC}$, a Transformer-based audio tokenizer that jointly optimizes the encoder, quantizer, and decoder from scratch for high-fidelity reconstruction of general audio. We show that a simple, fully end-to-end learned tokenizer built from homogeneous, causal Transformer blocks scales gracefully and supports high-fidelity reconstruction across diverse audio domains. Across speech, sound, and music, the proposed tokenizer consistently outperforms prior codecs over a wide range of bitrates, while exhibiting predictable improvements with increased scale. Notably, leveraging TAC’s discrete tokens, we develop the first purely autoregressive TTS model that surpasses prior non-autoregressive and cascaded systems. Furthermore, TAC enables competitive ASR performance without auxiliary encoders. Our findings position TAC as a unified, scalable interface for the next generation of native audio foundation models.

Theory · Learning Theory

Andrea Della Vecchia, Damir Filipovic

This paper investigates theoretical and methodological foundations for stochastic optimal control (SOC) in discrete time. We start formulating the control problem in a general dynamic programming framework, introducing the mathematical structure needed for a detailed convergence analysis. The associate value function is estimated through a sequence of approximations combining nonparametric regression methods and Monte Carlo subsampling. The regression step is performed within reproducing kernel Hilbert spaces (RKHSs), exploiting the classical KRR algorithm, while Monte Carlo sampling methods are introduced to estimate the continuation value. To assess the accuracy of our value function estimator, we propose a natural error decomposition and rigorously control the resulting error terms at each time step. We then analyze how this error propagates backward in time-from maturity to the initial stage-a relatively underexplored aspect of the SOC literature. Finally, we illustrate how our analysis naturally applies to a key financial application: the pricing of American options.