ICLR 2026 论文列表

International Conference on Learning Representations

录用类型

5,358篇论文

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  • Oral
    2244.2%
  • Poster
    5,13495.8%

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Refine Drugs, Don’t Complete Them: Uniform-Source Discrete Flows for Fragment-Based Drug Discovery

Benno Kaech, Luis Wyss, Karsten Borgwardt, Gianvito Grasso

展开摘要

We introduce InVirtuoGen, a discrete flow generative model for fragmented SMILES for de novo and fragment-constrained generation, and target-property/lead optimization of small molecules. The model learns to transform a uniform source over all possible tokens into the data distribution. Unlike masked models, its training loss accounts for predictions on all sequence positions at every denoising step, shifting the generation paradigm from completion to refinement, and decoupling the number of sampling steps from the sequence length. For \textit{de novo} generation, InVirtuoGen achieves a stronger quality-diversity pareto frontier than prior fragment-based models and competitive performance on fragment-constrained tasks. For property and lead optimization, we propose a hybrid scheme that combines a genetic algorithm with a Proximal Property Optimization fine-tuning strategy adapted to discrete flows. Our approach sets a new state-of-the-art on the Practical Molecular Optimization benchmark, measured by top-10 AUC across tasks, and yields higher docking scores in lead optimization than previous baselines. InVirtuoGen thus establishes a versatile generative foundation for drug discovery, from early hit finding to multi-objective lead optimization. We further contribute to open science by releasing pretrained checkpoints and code, making our results fully reproducible.

Poster
Much Ado About Noising: Dispelling the Myths of Generative Robotic Control

Chaoyi Pan, Giri Anantharaman, Nai-Chieh Huang, Claire Jin, Daniel Pfrommer, Chenyang Yuan, Frank Permenter, Guannan Qu, Nicholas Matthew Boffi, Guanya Shi, Max Simchowitz

展开摘要

Generative models, like flows and diffusions, have recently emerged as popular and efficacious policy parameterizations in robotics. There has been much speculation as to the factors underlying their successes, ranging from capturing multimodal action distributions to expressing more complex behaviors. In this work, we perform a comprehensive evaluation of popular generative control policies (GCPs) on common behavior cloning (BC) benchmarks. We find that GCPs do not owe their success to their ability to capture multimodality or to express more complex observation-to-action mappings. Instead, we find that their advantage stems from iterative computation, provided that intermediate steps are supervised during training and this supervision is paired with a suitable level of stochasticity. As a validation of our findings, we show that a minimal iterative policy (MIP), a lightweight two-step regression-based policy, essentially matches the performance of flow GCPs. Our results suggest that the distribution-fitting component of GCPs is less salient than commonly believed and point toward new design spaces focusing solely on control performance. Videos and supplementary materials are available at https://anonymous.4open.science/w/mip-anonymous/.

Poster
Regulating Internal Evidence Flows for Robust Learning Under Spurious Correlations

Rajeev Ranjan Dwivedi, Mohammedkaif Mohammedrafiq Kalagond, Niramay M.Patel, Vinod K. Kurmi

展开摘要

Deep models often exploit spurious correlations (e.g., backgrounds or dataset artifacts), hurting worst-group performance. We propose \textbf{Evidence-Gated Suppression (EGS)}, a lightweight, plug-in regularizer that intervenes inside the network during training. EGS tracks a class-conditional, confidence-weighted contribution for each neuron (more negative $\Leftrightarrow$ stronger support) and applies a percentile-based, multiplicative decay to the most extreme contributors, reducing overconfident shortcut pathways while leaving other features relatively more influential. EGS integrates with standard ERM, requires no group labels, and adds $<5\%$ training overhead. We provide analysis linking EGS to minority-margin gains, path-norm-like capacity control, and stability benefits via EMA-smoothed gating. Empirically, EGS improves worst-group accuracy and calibration vs.\ ERM and is competitive with state-of-the-art methods across spurious-correlation benchmarks (e.g., Waterbirds, CelebA, BAR, COCO), while maintaining strong average accuracy. These results suggest that regulating internal evidence flow is a simple and scalable route to robustness without group labels.

Poster
What happens when generative AI models train recursively on each others' outputs?

Hung Anh Vu, Galen Reeves, Emily Wenger

展开摘要

The internet serves as a common source of training data for generative AI (genAI) models but is increasingly populated with AI-generated content. This duality raises the possibility that future genAI models may be trained on other models' generated outputs. Prior work has studied consequences of models training on their own generated outputs, but limited work has considered what happens if models ingest content produced by other models. Given society's increasing dependence on genAI tools, understanding such data-mediated model interactions is critical. This work provides empirical evidence for how data-mediated interactions might unfold in practice, develops a theoretical model for this interactive training process, and experimentally validates the theory. We find that data-mediated interactions can benefit models by exposing them to novel concepts perhaps missed in original training data, but also can homogenize their performance on shared tasks.

Poster
GenCtrl -- A Formal Controllability Toolkit for Generative Models

Emily Cheng, Carmen Amo Alonso, Federico Danieli, Arno Blaas, Luca Zappella, Pau Rodriguez, Xavier Suau

展开摘要

As generative models become ubiquitous, there is a critical need for fine-grained control over the generation process. Yet, while controlled generation methods from prompting to fine-tuning proliferate, a fundamental question remains unanswered: are these models truly controllable in the first place? In this work, we provide a theoretical framework to formally answer this question. Framing human-model interaction as a control process, we propose a novel algorithm to estimate the controllable sets of models in a dialogue setting. Notably, we provide formal guarantees on the estimation error as a function of sample complexity: we derive probably-approximately correct bounds for controllable set estimates that are distribution-free, employ no assumptions except for output boundedness, and work for any black-box nonlinear control system (i.e., any generative model). We empirically demonstrate the theoretical framework on different tasks in controlling dialogue processes, for both language models and text-to-image generation. Our results show that model controllability is surprisingly fragile and highly dependent on the experimental setting. This highlights the need for rigorous controllability analysis, shifting the focus from simply attempting control to first understanding its fundamental limits.

Poster
Gen-DFL: Decision-Focused Generative Learning for Robust Decision Making

Prince Zizhuang Wang, Shuyi Chen, Jinhao Liang, Ferdinando Fioretto, Shixiang Zhu

展开摘要

Decision-focused learning (DFL) integrates predictive models with downstream optimization, directly training machine learning models to minimize decision errors. While DFL has been shown to provide substantial advantages when compared to a counterpart that treats the predictive and prescriptive models separately, it has also been shown to struggle in high-dimensional and risk-sensitive settings, limiting its applicability in real-world settings. To address this limitation, this paper introduces Decision-Focused Generative Learning (Gen-DFL), a novel framework that leverages generative models to adaptively model uncertainty and improve decision quality. Instead of relying on fixed uncertainty sets, Gen-DFL learns a structured representation of the optimization parameters and samples from the tail regions of the learned distribution to enhance robustness against worst-case scenarios. This approach mitigates over-conservatism while capturing complex dependencies in the parameter space. The paper shows, theoretically, that Gen-DFL achieves improved worst-case performance bounds compared to traditional DFL. Empirically, it evaluates Gen-DFL on various scheduling and logistics problems, demonstrating its strong performance against existing DFL methods.

Poster
FALCON: Few-step Accurate Likelihoods for Continuous Flows

Danyal Rehman, Tara Akhound-Sadegh, Artem Gazizov, Yoshua Bengio, Alexander Tong

展开摘要

Scalable sampling of molecular states in thermodynamic equilibrium is a long-standing challenge in statistical physics. Boltzmann Generators tackle this problem by pairing a generative model, capable of exact likelihood computation, with importance sampling to obtain consistent samples under the target distribution. Current Boltzmann Generators primarily use continuous normalizing flows (CNFs) trained with flow matching for efficient training of powerful models. However, likelihood calculation for these models is extremely costly, requiring thousands of function evaluations per sample, severely limiting their adoption. In this work, we propose Few-step Accurate Likelihoods for Continuous Flows (FALCON), a method which allows for few-step sampling with a likelihood accurate enough for importance sampling applications by introducing a hybrid training objective that encourages invertibility. We show FALCON outperforms state-of-the-art normalizing flow models for molecular Boltzmann sampling and is \emph{two orders of magnitude faster} than the equivalently performing CNF model.

Oral
Generative Universal Verifier as Multimodal Meta-Reasoner

Xinchen Zhang, Xiaoying Zhang, Youbin Wu, Yanbin Cao, Renrui Zhang, Ruihang Chu, Ling Yang, Yujiu Yang, Guang Shi

展开摘要

We introduce *Generative Universal Verifier*, a novel concept and plugin designed for next-generation multimodal reasoning in vision-language models and unified multimodal models, providing the fundamental capability of reflection and refinement on visual outcomes during the reasoning and generation process. This work makes three main contributions: (1) We build **ViVerBench**, a comprehensive benchmark spanning $16$ categories of critical tasks for evaluating visual outcomes in multimodal reasoning. Results show that existing VLMs consistently underperform across these tasks, underscoring a substantial gap from human-level capability in reliable visual verification. (2) We design two automated pipelines to construct large-scale visual verification data and train **OmniVerifier-7B**, the first omni-capable generative verifier trained for universal visual verification and achieves notable gains on ViVerBench(+$8.3$). Through training, we identify three atomic capabilities in visual verification and demonstrate how they generalize and interact synergistically. (3) We propose **OmniVerifier-TTS**, a sequential test-time scaling paradigm that leverages the universal verifier to bridge image generation and editing within unified models, enhancing the upper bound of generative ability through iterative fine-grained optimization. Beyond generation, we extend universal verifier to broader world-modeling interleaved reasoning scenarios. Empirically, OmniVerifier-TTS achieves improvements on T2I-ReasonBench(+$3.7$), and GenEval++(+$4.3$), outperforming existing parallel test-time scaling methods, such as Best-of-N. By endowing multimodal reasoning with reliable visual verification, OmniVerifier advances both reliable reflection during generation and scalable test-time refinement, marking a step toward more trustworthy and controllable next-generation reasoning systems.

Oral
Accelerated Parallel Tempering via Neural Transports

Leo Zhang, Peter Potaptchik, Jiajun He, Yuanqi Du, Arnaud Doucet, Francisco Vargas, Hai-Dang Dau, Saifuddin Syed

展开摘要

Markov Chain Monte Carlo (MCMC) algorithms are essential tools in computational statistics for sampling from unnormalised probability distributions, but can be fragile when targeting high-dimensional, multimodal, or complex target distributions. Parallel Tempering (PT) enhances MCMC's sample efficiency through annealing and parallel computation, propagating samples from tractable reference distributions to intractable targets via state swapping across interpolating distributions. The effectiveness of PT is limited by the often minimal overlap between adjacent distributions in challenging problems, which requires increasing the computational resources to compensate. We introduce a framework that accelerates PT by leveraging neural samplers---including normalising flows, diffusion models, and controlled diffusions---to reduce the required overlap. Our approach utilises neural samplers in parallel, circumventing the computational burden of neural samplers while preserving the asymptotic consistency of classical PT. We demonstrate theoretically and empirically on a variety of multimodal sampling problems that our method improves sample quality, reduces the computational cost compared to classical PT, and enables efficient free energy/normalising constant estimation.

Poster
Antithetic Noise in Diffusion Models

Jing Jia, Sifan Liu, Bowen Song, Wei Yuan, Liyue Shen, Guanyang Wang

展开摘要

We systematically study antithetic initial noise in diffusion models, discovering that pairing each noise sample with its negation consistently produces strong negative correlation. This universal phenomenon holds across datasets, model architectures, conditional and unconditional sampling, and even other generative models such as VAEs and Normalizing Flows. To explain it, we combine experiments and theory and propose a \textit{symmetry conjecture} that the learned score function is approximately affine antisymmetric (odd symmetry up to a constant shift), supported by empirical evidence. This negative correlation leads to substantially more reliable uncertainty quantification with up to $90\%$ narrower confidence intervals. We demonstrate these gains on tasks including estimating pixel-wise statistics and evaluating diffusion inverse solvers. We also provide extensions with randomized quasi-Monte Carlo noise designs for uncertainty quantification, and explore additional applications of the antithetic noise design to improve image editing and generation diversity. Our framework is training-free, model-agnostic, and adds no runtime overhead. Code is available at \url{https://anonymous.4open.science/r/Antithetic-Noise-in-Diffusion-Models-8B54}.

Poster
FlowBind: Efficient Any-to-Any Generation with Bidirectional Flows

Yeonwoo Cha, Semin Kim, Jinhyeon Kwon, Seunghoon Hong

展开摘要

Any-to-any generation seeks to translate between arbitrary subsets of modalities, enabling flexible cross-modal synthesis. Despite recent success, existing flow-based approaches are challenged by its inefficiency, as they require large-scale datasets often with restrictive pairing constraints, incur high computation cost from modeling joint distribution, and multi-stage training pipeline. We propose \textbf{FlowBind}, an efficient framework for any-to-any generation. Our approach is distinguished by its simplicity: it learns a shared latent space capturing cross-modal information, with modality-specific invertible flows bridging this latent to each modality. Both components are optimized jointly under a single flow-matching objective, and at inference the invertible flows act as encoders and decoders for direct translation across modalities. By factorizing interactions through the shared latent, FlowBind naturally leverages arbitrary subsets of modalities for training, and achieves competitive generation quality while substantially reducing data requirements and computational cost. Experiments on text, image, and audio demonstrate that FlowBind attains comparable quality while requiring up to 6× fewer parameters and training 10× faster than prior methods.

Poster
SESaMo: Symmetry-Enforcing Stochastic Modulation for Normalizing Flows

Janik Kreit, Dominic Schuh, Kim Andrea Nicoli, Kim A. Nicoli, Lena Funcke

展开摘要

Deep generative models have recently garnered significant attention across various fields, from physics to chemistry, where sampling from unnormalized Boltzmann-like distributions represents a fundamental challenge. In particular, autoregressive models and normalizing flows have become prominent due to their appealing ability to yield closed-form probability densities. Moreover, it is well-established that incorporating prior knowledge—such as symmetries—into deep neural networks can substantially improve training performances. In this context, recent advances have focused on developing symmetry-equivariant generative models, achieving remarkable results. Building upon these foundations, this paper introduces Symmetry-Enforcing Stochastic Modulation (SESaMo). Similar to equivariant normalizing flows, SESaMo enables the incorporation of inductive biases (e.g., symmetries) into normalizing flows through a novel technique called \textit{stochastic modulation}. This approach enhances the flexibility of the generative model by enforcing exact symmetries while, for the first time, enabling the model to learn broken symmetries during training. Our numerical experiments benchmark SESaMo in different scenarios, including an 8-Gaussian mixture model and physically relevant field theories, such as the $\phi^4$ theory and the Hubbard model.

Poster
Topological Flow Matching

Kacper Wyrwal, Ismail Ilkan Ceylan, Alexander Tong

展开摘要

Flow matching is a powerful generative modeling framework, valued for its simplicity and strong empirical performance. However, its standard formulation treats signals on structured spaces---such as fMRI data on brain graphs---as points in Euclidean space, overlooking the rich topological features of their domains. To address this, we introduce \emph{topological flow matching}, a topology-aware generalization of flow matching. We interpret flow matching as a framework for solving a degenerate Schrödinger bridge problem and inject topological information by augmenting the reference process with a Laplacian-derived drift. This principled modification captures the structure of the underlying domain while preserving the desirable properties of flow matching: a stable, simulation-free objective and deterministic sample paths. As a result, our framework serves as a plug-and-play replacement for standard flow matching. We demonstrate its effectiveness on diverse structured datasets, including brain fMRIs, ocean currents, seismic events, and traffic flows.

Poster
JAPAN: Joint Adaptive Prediction Areas with Normalising Flow

Eshant English, Christoph Lippert

展开摘要

Conformal prediction provides a model-agnostic framework for uncertainty quantification with finite-sample validity guarantees, making it an attractive tool for constructing reliable prediction sets. However, existing approaches commonly rely on residual-based conformity scores, which impose geometric constraints and struggle when the underlying distribution is multimodal. In particular, they tend to produce overly conservative prediction areas centred around the mean, often failing to capture the true shape of complex predictive distributions. In this work, we introduce JAPAN (Joint Adaptive Prediction Areas with Normalising-Flows), a flow-based framework that uses density estimates for several conformal scores. By leveraging flow-based models, JAPAN estimates the (predictive) density and constructs prediction areas by thresholding on the estimated density scores, enabling compact, potentially disjoint, and context-adaptive regions that retain finite-sample coverage guarantees. We theoretically motivate the efficiency of JAPAN and empirically validate it across multivariate regression and forecasting tasks, demonstrating good calibration and tighter prediction areas compared to existing baselines. Furthermore, several density-based conformity scores showcase the flexibility of our proposed framework.

Poster
Frozen Priors, Fluid Forecasts: Prequential Uncertainty for Low-Data Deployment with Pretrained Generative Models

Fernando Ruiz-Mazo, Vikas K Garg

展开摘要

Deploying ML systems with only a few real samples makes operational metrics (such as alert rates or mean scores) highly unstable. Existing uncertainty quantification (UQ) methods fail here: frequentist intervals ignore the deployed predictive rule, Bayesian posteriors assume continual refitting, and conformal methods offer per-example rather than long-run guarantees. We introduce a forecast-first UQ framework that blends the empirical distribution with a frozen pretrained generator using a unique Dirichlet schedule, ensuring time-consistent forecasts. Uncertainty is quantified via martingale posteriors: a lightweight, likelihood-free resampling method that simulates future forecasts under the deployed rule, yielding sharp, well-calibrated intervals for both current and long-run metrics without retraining or density evaluation. A single hyperparameter, set by a small-$n$ minimax criterion, balances sampling variance and model--data mismatch; for bounded scores, we provide finite-time drift guarantees. We also show how this framework informs optimal retraining decisions. Applicable off-the-shelf to frozen generators (flows, diffusion, autoregressive models, GANs) and linear metrics (means, tails, NLL), it outperforms bootstrap baselines across vision and language benchmarks (WikiText-2, CIFAR-10, and SVHN datasets); e.g., it achieves $\sim$90\% coverage on GPT-2 with 20 samples vs.\ 37\% for bootstrap. Importantly, our uncertainty estimates are operational under the deployed forecasting rule agnostic of the population parameters, affording practicable estimators for deployment in real world settings.

Poster
HoloPart: Generative 3D Part Amodal Segmentation

Yunhan Yang, Yuan-Chen Guo, Yukun Huang, Zi-Xin Zou, Zhipeng Yu, Yangguang Li, Yan-Pei Cao, Xihui Liu

展开摘要

3D part amodal segmentation--decomposing a 3D shape into complete, semantically meaningful parts, even when occluded--is a challenging but crucial task for 3D content creation and understanding. Existing 3D part segmentation methods only identify visible surface patches, limiting their utility. Inspired by 2D amodal segmentation, we introduce this novel task to the 3D domain and propose a practical, two-stage approach, addressing the key challenges of inferring occluded 3D geometry, maintaining global shape consistency, and handling diverse shapes with limited training data. First, we leverage existing 3D part segmentation to obtain initial, incomplete part segments. Second, we introduce HoloPart, a novel diffusion-based model, to complete these segments into full 3D parts. HoloPart utilizes a specialized architecture with local attention to capture fine-grained part geometry and global shape context attention to ensure overall shape consistency. We introduce new benchmarks based on the ABO and PartObjaverse-Tiny datasets and demonstrate that HoloPart significantly outperforms state-of-the-art shape completion methods. By incorporating HoloPart with existing segmentation techniques, we achieve promising results on 3D part amodal segmentation, opening new avenues for applications in geometry editing, animation, and material assignment.

Poster
ToonComposer: Streamlining Cartoon Production with Generative Post-Keyframing

Lingen Li, Guangzhi Wang, Zhaoyang Zhang, Yaowei Li, Xiaoyu Li, Qi Dou, Jinwei Gu, Tianfan Xue, Ying Shan

展开摘要

Traditional cartoon and anime production involves keyframing, inbetweening, and colorization stages, which require intensive manual effort. Despite recent advances in AI, existing methods often handle these stages separately, leading to error accumulation and artifacts. For instance, inbetweening approaches struggle with large motions, while colorization methods require dense per-frame sketches. To address this, we introduce ToonComposer, a generative model that unifies inbetweening and colorization into a single post-keyframing stage. ToonComposer employs a sparse sketch injection mechanism to provide precise control using keyframe sketches. Additionally, we propose a novel cartoon adaptation method with the spatial low-rank adapter (SLRA) to effectively tailor a modern video foundation model to the cartoon domain while keeping its temporal prior intact. Requiring as few as a single sketch and a colored reference frame, ToonComposer excels with sparse inputs, while also supporting multiple sketches at any temporal location for more precise motion control. This dual capability reduces manual workload and improves flexibility, empowering artists in real-world scenarios. To evaluate our model, we further created PKBench, a benchmark featuring human-drawn sketches that simulate real-world use cases. Our evaluation demonstrates that ToonComposer outperforms existing methods in visual quality, motion consistency, and production efficiency, offering a superior and more flexible solution for AI-assisted cartoon production.

Poster