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Applications · Language, Speech and Dialog

Chunsan Hong, Seonho An, Min-Soo Kim, Jong Chul YE

Masked diffusion models (MDMs) have recently emerged as a novel framework for language modeling. MDMs generate sentences by iteratively denoising masked sequences, filling in [MASK] tokens step by step. Although MDMs support any-order sampling, performance is highly sensitive to the choice of which position to unmask next. Prior work typically relies on rule-based schedules (e.g., max-confidence, max-margin), which provide ad hoc improvements. In contrast, we replace these heuristics with a learned scheduler. Specifically, we cast denoising as a KL–regularized Markov decision process (MDP) with an explicit reference policy and optimize a regularized objective that admits policy-improvement and convergence guarantees under standard assumptions. We prove that the optimized policy under this framework generates samples that more closely match the data distribution than heuristic schedules. Empirically, across four benchmarks, our learned policy consistently outperforms max-confidence: for example, on SUDOKU, where unmasking order is critical, it yields a 22% gain over random and a 12% gain over max-confidence.

Reinforcement Learning · Deep RL

Maksim Bobrin, Ilya Zisman, Alexander Nikulin, Vladislav Kurenkov, Dmitry Dylov

Behavioral Foundation Models (BFMs) proved successful in producing near-optimal policies for arbitrary tasks in a zero-shot manner, requiring no test-time retraining or task-specific fine-tuning. Among the most promising BFMs are the ones that estimate the successor measure learned in an unsupervised way from task-agnostic offline data. However, these methods fail to react to changes in the dynamics, making them inefficient under partial observability or when the transition function changes. This hinders the applicability of BFMs in a real-world setting, e.g., in robotics, where the dynamics can unexpectedly change at test time. In this work, we demonstrate that Forward–Backward (FB) representation, one of the methods from the BFM family, cannot produce reasonable policies under distinct dynamics, leading to an interference among the latent policy representations. To address this, we propose an FB model with a transformer-based belief estimator, which greatly facilitates zero-shot adaptation. Additionally, we show that partitioning the policy encoding space into dynamics-specific clusters, aligned with the context-embedding directions, yields additional gain in performance. Those traits allow our method to respond to the dynamics mismatches observed during training and to generalize to unseen ones. Empirically, in the changing dynamics setting, our approach achieves up to a 2x higher zero-shot returns compared to the baselines for both discrete and continuous tasks.

Applications · Chemistry and Drug Discovery

Yikai Liu, Haoyang Zheng, Lining Mao, Yanbin Wang, Ming Chen, Guang Lin

Molecular dynamics (MD) simulation has long been the principal computational tool for exploring protein conformational landscapes, but its application is limited by high computational cost. We present ProTDyn, a foundation protein language model that unifies conformational ensemble generation and multi-timescale dynamics modeling within a single framework. Unlike prior approaches that treat these tasks separately, ProTDyn allows flexible i.i.d ensemble sampling and dynamic trajectory simulation. Across diverse protein systems, ProTDyn yields thermodynamically consistent ensembles, faithfully reproduces dynamical properties over multiple timescales, and generalizes to proteins beyond its training data—offering a scalable and efficient alternative to conventional MD simulations.

Deep Learning · Generative Models and Autoencoders

Haoyang Zheng, Xinyang Liu, Xiangrui Kong, Nan Jiang, Zheyuan Hu, Weijian Luo, Wei Deng, Guang Lin

Fast and high-quality language generation is the holy grail that people pursue in the age of AI. In this work, we introduce **Di**screte **Di**ffusion Divergence **Instruct** (**DiDi-Instruct**), a training-based method that initializes from a pre-trained diffusion large language model (dLLM) and distills a few-step student for fast generation. The model distilled with DiDi-Instruct matches or surpasses its dLLM teacher and the GPT-2 baseline while providing up to **64$\times$ acceleration**. The theoretical foundation of DiDi-Instruct is a novel framework based on integral KL-divergence minimization, which leads to a practical training algorithm. We further introduce *grouped reward normalization, intermediate-state matching, and the reward-guided ancestral sampler* to improve *training stability, model coverage, and inference quality*. On the OpenWebText benchmark, DiDi-Instruct achieves perplexity ranging from 62.2 (8 NFEs) to 18.4 (128 NFEs), outperforming prior accelerated dLLMs and the GPT-2 baseline. These gains incur a negligible entropy loss (around $1$%) and reduce additional training wall-clock time by **more than $20\times$** compared to competing dLLM distillation methods. We further validate the robustness and effectiveness of DiDi-Instruct through extensive ablation studies, model scaling, downstream task evaluations, and unconditional protein sequence generation. In conclusion, DiDi-Instruct enables efficient and effective distillation for language generation in the blink of an eye.

Computer Vision · Vision Models & Multimodal

Tianci Luo, Jinpeng Wang, Shiyu Qin, Niu Lian, Yan Feng, Bin Chen, Chun Yuan, Shu-Tao Xia

Visual In-Context Learning (VICL) aims to complete vision tasks by imitating pixel demonstrations. Recent work Condenser pioneered prompt fusion that combines the advantages of various demonstrations, which shows a promising way to extend VICL. Unfortunately, the patch-wise fusion framework and model-agnostic supervision hinder the exploitation of informative cues, thereby limiting performance gains. To overcome this deficiency, we introduce PromptHub, a framework that holistically strengthens multi-prompting through locality-aware fusion, concentration and alignment. PromptHub exploits spatial priors to capture richer contextual information, employs complementary concentration, alignment, and prediction objectives to mutually guide training, and incorporates data augmentation to further reinforce supervision. Extensive experiments on three fundamental vision tasks demonstrate the superiority of PromptHub. Moreover, we validate its universality, transferability, and robustness across out-of-distribution settings, and various retrieval scenarios. This work establishes a reliable locality-aware paradigm for prompt fusion, moving beyond prior patch-wise approaches. Code is available at https://github.com/luotc-why/ICLR26-PromptHub.

Computer Vision · Vision Models & Multimodal

Lixin Xiu, Xufang Luo, Hideki Nakayama

Large vision-language models (LVLMs) achieve impressive performance, yet their internal decision-making processes remain opaque, making it difficult to determine if the success stems from true multimodal fusion or from reliance on unimodal priors. To address this attribution gap, we introduce a novel framework using partial information decomposition (PID) to quantitatively measure the ``information spectrum'' of LVLMs---decomposing a model's decision-relevant information into redundant, unique, and synergistic components. By adapting a scalable estimator to modern LVLM outputs, our model-agnostic pipeline profiles 26 LVLMs on four datasets across three dimensions---\emph{breadth} (cross-model \& cross-task), \emph{depth} (layer-wise information dynamics), and \emph{time} (learning dynamics across training). Our analysis reveals two key results: (i) two task regimes (synergy-driven vs.\ knowledge-driven) and (ii) two stable, contrasting family-level strategies (fusion-centric vs.\ language-centric). We also uncover a consistent three-phase pattern in layer-wise processing and identify visual instruction tuning as the key stage where fusion is learned. Together, these contributions provide a quantitative lens beyond accuracy-only evaluation and offer insights for analyzing and designing the next generation of LVLMs. Code and data are available at \url{https://github.com/RiiShin/pid-lvlm-analysis}.

Computer Vision · Vision Models & Multimodal

Changwoo Baek, Jouwon Song, Sohyeon Kim, Kyeongbo Kong

Large Vision-Language Models (LVLMs) have adopted visual token pruning strategies to mitigate substantial computational overhead incurred by extensive visual token sequences. While prior works primarily focus on either attention-based or diversity-based pruning methods, in-depth analysis of these approaches' characteristics and limitations remains largely unexplored. In this work, we conduct thorough empirical analysis using effective rank (erank) as a measure of feature diversity and attention score entropy to investigate visual token processing mechanisms and analyze the strengths and weaknesses of each approach. Our analysis reveals two insights: (1) Our erank-based quantitative analysis shows that many diversity-oriented pruning methods preserve substantially less feature diversity than intended; moreover, analysis using the CHAIR dataset reveals that the diversity they do retain is closely tied to increased hallucination frequency compared to attention-based pruning. (2) We further observe that attention-based approaches are more effective on simple images where visual evidence is concentrated, while diversity-based methods better handle complex images with distributed features. Building on these empirical insights, we show that incorporating image-aware adjustments into existing hybrid pruning strategies consistently improves their performance. We also provide a minimal instantiation of our empirical findings through a simple adaptive pruning mechanism, which achieves strong and reliable performance across standard benchmarks as well as hallucination-specific evaluations. Our project page available at https://cvsp-lab.github.io/AgilePruner.

Matteo Boglioni, Terrance Liu, Andrew Ilyas, Steven Wu

In this work we study black-box privacy auditing, where the goal is to lower bound the privacy parameter of a differentially private learning algorithm using only the algorithm’s outputs (i.e., final trained model). For DP-SGD (the most successful method for training differentially private deep learning models), the canonical auditing approach uses membership inference—an auditor comes with a small set of special “canary” examples, inserts a random subset of them into the training set, and then tries to discern which of their canaries were included in the training set (typically via a membership inference attack). The auditor’s success rate then provides a lower bound on the privacy parameters of the learning algorithm. Our main contribution is a method for optimizing the auditor’s canary set to improve privacy auditing, leveraging recent work on metagradient optimization (Engstrom et al., 2025). Our empirical evaluation demonstrates that in certain instances, using such optimized canaries can improve empirical lower bounds for differentially private image classification models by several times when compared to canaries proposed in prior work. Furthermore, we demonstrate that our method is DP-SGD agnostic and efficient: canaries optimized for non-private SGD with a small model architecture remain effective when auditing larger models trained with DP-SGD.

General Machine Learning · Representation Learning

Joonhyeong Park, Byoungwoo Park, Chang-Bae Bang, Jungwon Choi, Hyungjin Chung, Byung-Hoon Kim, Juho Lee

Learning robust representations from functional magnetic resonance imaging (fMRI) is fundamentally challenged by the temporal irregularity and noise inherent in data from heterogeneous sources. Existing self-supervised learning (SSL) methods often discard critical temporal information by discretizing or averaging fMRI signals. To address this, we introduce a novel framework that reframes SSL as a Stochastic Optimal Control (SOC) problem. Our approach models brain activity as continuous-time latent dynamics, learning a robust representation of brain dynamics by optimizing a control policy that is agnostic to the temporal irregularity. This SOC framework naturally unifies masked autoencoding (MAE) and joint-embedding prediction (JEPA) to extract compact, control-derived representations. Furthermore, a simulation-free inference strategy ensures computational efficiency and scalability for large-scale fMRI datasets. Our model demonstrates state-of-the-art performance across diverse downstream applications, highlighting the potential of the SOC-based continuous-time representation learning framework.

Social Aspects · Accountability, Transparency and Interpretability

Eric Todd, Jannik Brinkmann, Rohit Gandikota, David Bau

We investigate the mechanisms that arise when transformers are trained to solve arithmetic on sequences where tokens are variables whose meaning is determined only through their interactions in-context. While prior work has studied transformers in settings where the answer relies on fixed parametric or geometric information encoded in token embeddings, we devise a new in-context reasoning task where the assignment of tokens to specific algebraic elements varies from one sequence to another. Despite this challenging setup, transformers achieve near-perfect accuracy on the task and even generalize to unseen groups. We develop targeted data distributions to create causal tests of a set of hypothesized mechanisms, and we isolate three mechanisms models consistently learn: commutative copying where a dedicated head copies answers, identity element recognition that distinguishes identity-containing facts, and closure-based cancellation that tracks group membership to constrain valid answers. Our findings show that the kinds of reasoning strategies learned by transformers are dependent on the task structure and that models can develop symbolic reasoning mechanisms when trained to reason in-context about variables whose meanings are not fixed.

Applications · Language, Speech and Dialog

Minhua Lin, Enyan Dai, Hui Liu, Xianfeng Tang, Yuliang Yan, Zhenwei Dai, Jingying Zeng, Zhiwei Zhang, Fali Wang, Hongcheng Gao 等

As Large Language Models (LLMs) are increasingly applied in high-stakes domains, their ability to reason strategically under uncertainty becomes critical. Poker provides a rigorous testbed, requiring not only strong actions but also principled, game-theoretic reasoning. In this paper, we conduct a systematic study of LLMs in multiple realistic poker tasks, evaluating both gameplay outcomes and reasoning traces. Our analysis reveals LLMs fail to compete against traditional algorithms and identifies three recurring flaws: reliance on heuristics, factual misunderstandings, and a “knowing–doing” gap where actions diverge from reasoning. An initial attempt with behavior cloning and step-level reinforcement learning improves reasoning style but remains insufficient for accurate game-theoretic play. Motivated by these limitations, we propose ToolPoker, a tool-integrated reasoning framework that combines external solvers for GTO-consistent actions with more precise professional-style explanations. Experiments demonstrate that ToolPoker achieves state-of-the-art gameplay while producing reasoning traces that closely reflect game-theoretic principles.

Social Aspects · Privacy-preserving Statistics and Machine Learning

Aaradhya Pandey, Arnab Auddy, Haolin Zou, Arian Maleki, Sanjeev Kulkarni

Machine unlearning seeks to efficiently remove the influence of selected data while preserving generalization. Significant progress has been made in low dimensions, where the dimension of the parameter $p$ is much smaller than the sample size $n$, but high dimensions, including proportional regimes $p \sim n$, pose serious theoretical challenges as standard optimization assumptions of $\Omega(1)$ strong convexity and $O(1)$ smoothness of the per-example loss $f$ rarely hold simultaneously in proportional regimes $p\sim n$. In this work, we introduce $\varepsilon$-Gaussian certifiability, a canonical and robust notion well-suited to high-dimensional regimes, that optimally captures a broad class of noise adding mechanisms. Then we theoretically analyze the performance of a widely used unlearning algorithm based on one step of the Newton method in the high-dimensional setting described above. Our analysis shows that a single Newton step, followed by a well-calibrated Gaussian noise, is sufficient to achieve both privacy and accuracy in this setting. This result stands in sharp contrast to the only prior work that analyzes machine unlearning in high dimensions \citet{zou2025certified}, which relaxes some of the standard optimization assumptions for high-dimensional applicability, but operates under the notion of $\varepsilon$-certifiability. That work concludes %that a single Newton step is insufficient even for removing a single data point, and that at least two steps are required to ensure both privacy and accuracy. Our result leads us to conclude that the discrepancy in the number of steps arises because of the sub optimality of the notion of $\varepsilon$-certifiability and its incompatibility with noise adding mechanisms, which $\varepsilon$-Gaussian certifiability is able to overcome optimally.

Applications · Robotics

Amin Soleimani Abyaneh, Charlotte Morissette, Mohamad H. Danesh, Anas Houssaini, David Meger, Gregory Dudek, Hsiu-Chin Lin

Diffusion policies have emerged as powerful generative models for offline policy learning, whose sampling process can be rigorously characterized by a score function guiding a Stochastic Differential Equation (SDE). However, the same score-based SDE modeling that grants diffusion policies the flexibility to learn diverse behavior also incurs solver and score-matching errors, large data requirements, and inconsistencies in action generation. While less critical in image generation, these inaccuracies compound and lead to failure in continuous control settings. We introduce **C**ontractive **D**iffusion **P**olicies (CDPs) to induce contractive behavior in the diffusion sampling dynamics. Contraction pulls nearby flows closer to enhance robustness against solver and score-matching errors while reducing unwanted action variance. We develop an in-depth theoretical analysis along with a practical implementation recipe to incorporate CDPs into existing diffusion policy architectures with minimal modification and computational cost. We evaluate CDPs for offline learning by conducting extensive experiments in simulation and real world settings. Across benchmarks, CDPs often outperform baseline policies, with pronounced benefits under data scarcity. Project page: https://contractive-diffusion.github.io

General Machine Learning · Probabilistic Methods

Jiajun He, Paul Jeha, Peter Potaptchik, Leo Zhang, José Miguel Hernández Lobato, Yuanqi Du, Saifuddin Syed, Francisco Vargas

Inference-time control of diffusion models aims to steer model outputs to satisfy new constraints without retraining. Previous approaches have mostly relied on heuristic guidance or have been coupled with Sequential Monte Carlo (SMC) for bias correction. In this paper, we propose a flexible alternative based on replica exchange, an algorithm designed initially for sampling problems. We refer to this method as CREPE (Controlling with REPlica Exchange). Unlike SMC, CREPE: (i) generates particles sequentially, (ii) maintains high diversity in the generated samples after a burn-in period, and (iii) enables online refinement or early termination. We demonstrate its versatility across various tasks, including temperature annealing, reward tilting, model composition and classifier-free guidance debiasing, with competitive performance compared to prior SMC methods.

General Machine Learning · Representation Learning

Antonio Almudévar, José Miguel Hernández Lobato, Alfonso Ortega

Deep learning representations are often difficult to interpret, which can hinder their deployment in sensitive applications. Concept Bottleneck Models (CBMs) have emerged as a promising approach to mitigate this issue by learning representations that support target task performance while ensuring that each component predicts a concrete concept from a predefined set. In this work, we argue that CBMs do not impose a true bottleneck: the fact that a component can predict a concept does not guarantee that it encodes only information about that concept. This shortcoming raises concerns regarding interpretability and the validity of intervention procedures. To overcome this limitation, we propose Minimal Concept Bottleneck Models (MCBMs), which incorporate an Information Bottleneck (IB) objective to constrain each representation component to retain only the information relevant to its corresponding concept. This IB is implemented via a variational regularization term added to the training loss. As a result, MCBMs yield more interpretable representations, support principled concept-level interventions, and remain consistent with probability-theoretic foundations.

General Machine Learning · Probabilistic Methods

Jiajun He, José Miguel Hernández Lobato, Yuanqi Du, Francisco Vargas

Diffusion models generate data by removing noise gradually, which corresponds to the time-reversal of a noising process. However, access to only the denoising kernels is often insufficient. In many applications, we need the knowledge of the marginal densities along the generation trajectory, which enables tasks such as inference-time control. To address this gap, in this paper, we introduce the Radon-Nikodym Estimator (RNE). Based on the concept of the density ratio between path distributions, it reveals a fundamental connection between marginal densities and transition kernels, providing a flexible plug-and-play framework that unifies (1) diffusion density estimation, (2) inference-time control, and (3) energy-based diffusion training under a single perspective. Experiments demonstrated that RNE delivers strong results in inference-time control applications, such as annealing and model composition, with promising inference-time scaling performance, and achieves simple yet efficient regularisation for training energy-based diffusion models. Additionally, our proposed RNE is modality-agnostic and applicable not only to continuous diffusion models but also to their discrete diffusion counterparts.

Computer Vision · 3D Rendering & Reconstruction

Julian McGinnis, Suprosanna Shit, Florian A. Hölzl, Paul Friedrich, Paul Büschl, Vasiliki Sideri-Lampretsa, Mark Mühlau, Philippe Cattin, Bjoern Menze, Daniel Rueckert 等

Implicit Neural Representations (INRs) have shown great promise in solving inverse problems, but their lack of inherent regularization often leads to a trade-off between expressiveness and smoothness. While Lipschitz continuity presents a principled form of implicit regularization, it is often applied as a rigid, uniform 1-Lipschitz constraint, limiting its potential in inverse problems. In this work, we reframe Lipschitz regularization as a flexible *Lipschitz budget framework*. We propose a method to first derive a principled, task-specific total budget $K$, then proceed to distribute this budget *non-uniformly* across all network components, including linear weights, activations, and embeddings. Across extensive experiments on deformable registration and image inpainting, we show that non-uniform allocation strategies provide a measure to balance regularization and expressiveness within the specified global budget. Our *Lipschitz lens* introduces an alternative, interpretable perspective to Neural Tangent Kernel (NTK) and Fourier analysis frameworks in INRs, offering practitioners actionable principles for improving network architecture and performance. Code and experimental results are available at: [https://lipschitz-inrs.github.io](https://lipschitz-inrs.github.io).

Computer Vision · Image and Video Generation

Tatiana Gaintseva, Andreea-Maria Oncescu, Chengcheng Ma, Ziquan Liu, Martin Benning, Gregory Slabaugh, Jiankang Deng, Ismail Elezi

Diffusion models have transformed image generation, yet controlling their outputs for diverse applications, including content moderation and creative customization, remains challenging. Existing approaches usually require task-specific training and struggle to generalise across both concrete (e.g., objects) and abstract (e.g.,4 styles) concepts. We propose CASteer (Cross-Attention Steering), a training-free framework for controllable image generation using steering vectors to influence a diffusion model’s hidden representations dynamically. CASteer precomputes concept-specific steering vectors by averaging neural activations from images generated for each target concept. During inference, it dynamically applies these vectors to modify outputs only when necessary, either removing undesired concepts from images where they appear or adding desired concepts to images where they are absent. This selective activation ensures precise, context-aware adjustments without altering unaffected regions. This approach enables precise control over a wide range of tasks, including removing harmful content, interpolating between desired attributes, replacing objects, all without model retraining. CASteer outperforms state-of-the-art techniques while preserving unrelated content and minimising unintended effects.

Applications · Health

Alana Deng, Sugitha Janarthanan, Yan Sun, Zihao Jing, Pingzhao Hu

Multiplex Biological Networks (MBNs), which represent multiple interaction types between entities, are crucial for understanding complex biological systems. Yet, existing methods often inadequately model multiplexity, struggle to integrate structural and sequence information, and face difficulties in zero-shot prediction for unseen entities with no prior neighbourhood information. To address these limitations, we propose a novel framework for zero-shot interaction prediction in MBNs by leveraging context-aware representation learning and knowledge distillation. Our approach leverages domain-specific foundation models to generate enriched embeddings, introduces a topology-aware graph tokenizer to capture multiplexity and higher-order connectivity, and employs contrastive learning to align embeddings across modalities. A teacher–student distillation strategy further enables robust zero-shot generalization. Experimental results demonstrate that our framework outperforms state-of-the-art methods in interaction prediction for MBNs, providing a powerful tool for exploring various biological interactions and advancing personalized therapeutics.

Deep Learning · Generative Models and Autoencoders

Sonia Cromp, Satya Sai Srinath Namburi GNVV, Catherine Cao, Mohammed Alkhudhayri, Samuel Guo, Nicholas Roberts, Frederic Sala, Sonia Cromp

Large language models (LLMs) have greatly improved the quality of synthetic text data. We aim to extend these advances to tabular data with Tabby, a simple but powerful post-training modification to the standard Transformer language model architecture, enabling its use for tabular dataset synthesis. Tabby represents differences across columns using Gated Mixture-of-Experts, with column-specific sets of parameters. Empirically, Tabby results in data quality near or equal to that of real data. Pairing Tabby with Plain, our novel tabular training technique, we observe up to a $7\%$ improvement in quality (measured by MLE) over previous methods. Additionally, our approach is more flexible than prior strategies and extends beyond tables, to more general structured data. In a structured JSON setting, Tabby outperforms all other methods by $2$-$3$ points and is the only approach with MLE equal to the upper bound of non-synthetic data.