ICLR 2026 论文列表

Many proteins useful in modern medicine or bioengineering are challenging to make in the lab, fuse with other proteins in cells, or deliver to tissues in the body because their sequences are too long. Shortening these sequences typically involves costly, time-consuming experimental campaigns. Ideally, we could instead use modern models of massive databases of sequences from nature to learn how to propose shrunken proteins that resemble sequences found in nature. Unfortunately, these models struggle to efficiently search the combinatorial space of all deletions, and are not trained with inductive biases to learn how to delete. To address this gap, we propose SCISOR, a novel discrete diffusion model that deletes letters from sequences to generate protein samples that resemble those found in nature. To do so, SCISOR trains a de-noiser to reverse a forward noising process that adds random insertions to natural sequences. As a generative model, SCISOR fits evolutionary sequence data competitively with previous large models. In evaluation, SCISOR achieves state-of-the-art predictions of the functional effects of deletions on ProteinGym. Finally, we use the SCISOR de-noiser to shrink long protein sequences, and show that its suggested deletions result in significantly more realistic proteins and more often preserve functional motifs than previous models of evolutionary sequences.

The past two years have witnessed the meteoric rise of Large Language Model (LLM)-powered multi-agent systems (MAS), which harness collective intelligence and exhibit a remarkable trajectory toward self-evolution. This paradigm has rapidly progressed from manually engineered systems that require bespoke configuration of prompts, tools, roles, and communication protocols toward frameworks capable of automated orchestration. Yet, dominant automatic multi-agent systems, whether generated by external modules or a single LLM agent, largely adhere to a rigid \textit{generate-once-and-deploy} paradigm, rendering the resulting systems brittle and ill-prepared for the dynamism and uncertainty of real-world environments. To transcend this limitation, we introduce MAS$^2$, a paradigm predicated on the principle of recursive self-generation: a multi-agent system that autonomously architects bespoke multi-agent systems for diverse problems. Technically, we devise a ``\textit{generator-implementer-rectifier}'' tri-agent team capable of dynamically composing and adaptively rectifying a target agent system in response to real-time task demands. Collaborative Tree Optimization is proposed to train and specialize these meta-agents. Extensive evaluation across seven benchmarks reveals that MAS$^2$ achieves performance gains of up to $19.6\\%$ over state-of-the-art MAS in complex scenarios such as deep research and code generation. Moreover, MAS$^2$ exhibits superior cross-backbone generalization, effectively leveraging previously unseen LLMs to yield improvements of up to $15.1\\%$. Crucially, these gains are attained without incurring excessive token costs, as MAS$^2$ consistently resides on the Pareto frontier of cost-performance trade-offs.

Guided diffusion sampling relies on approximating intractable likelihood scores, which introduces significant noise into the sampling dynamics. We propose using adaptive moment estimation to stabilize these noisy likelihood scores during sampling. Despite its simplicity, our approach achieves state-of-the-art results on image restoration and class-conditional generation tasks, outperforming more complicated methods, which are often computationally more expensive. We provide empirical analysis of our method on both synthetic and real data, demonstrating that mitigating gradient noise through adaptive moments offers an effective way to improve alignment.

Noise Contrastive Estimation (NCE) has fueled major breakthroughs in representation learning and generative modeling. Yet a long-standing challenge remains: accurately estimating ratios between distributions that differ substantially, which significantly limits the applicability of NCE on modern high-dimensional and multimodal datasets. We revisit this problem from a less explored perspective: the magnitude of the noise distribution. Specifically, we show that with a virtually scaled (i.e., artificially increased) noise magnitude, the gradient of the NCE objective can closely align with that of Maximum Likelihood, enabling a trajectory-wise approximation from NCE to MLE, and faster convergence both theoretically and empirically. Building on this insight, we introduce "Noisier" NCE, a simple drop-in modification to vanilla NCE that incurs little to no extra computational cost, while effectively handling density-ratio estimation in challenging regimes where traditional MLE and NCE struggle. Beyond improving classical density-ratio learning, "Noisier" NCE proves broadly applicable: it achieves strong results across image modeling, anomaly detection, and offline black-box optimization. On CIFAR-10 and ImageNet64×64 datasets, it yields 10-step and even 1-step samplers that match or surpass state-of-the-art methods, while cutting training iterations by up to half.

We present a novel geometric perspective on the latent space of diffusion models. We first show that the standard pullback approach, utilizing the deterministic probability flow ODE decoder, is fundamentally flawed. It provably forces geodesics to decode as straight segments in data space, effectively ignoring any intrinsic data geometry beyond the ambient Euclidean space. Complementing this view, diffusion also admits a stochastic decoder via the reverse SDE, which enables an information geometric treatment with the Fisher-Rao metric. However, a choice of $\mathbf{x}_T$ as the latent representation collapses this metric due to memorylessness. We address this by introducing a latent spacetime $\mathbf{z}=(\mathbf{x}_t,t)$ that indexes the family of denoising distributions $p(\mathbf{x}_0 | \mathbf{x}_t)$ across all noise scales, yielding a nontrivial geometric structure. We prove these distributions form an exponential family and derive simulation-free estimators for curve lengths, enabling efficient geodesic computation. The resulting structure induces a principled Diffusion Edit Distance, where geodesics trace minimal sequences of noise and denoise edits between data. We also demonstrate benefits for transition path sampling in molecular systems, including constrained variants such as low-variance transitions and region avoidance. Code is available at: https://github.com/rafalkarczewski/spacetime-geometry.

This paper studies Distributionally Robust Optimization (DRO), a fundamental framework for enhancing the robustness and generalization of statistical learning and optimization. An effective ambiguity set for DRO must involve distributions that remain consistent to the nominal distribution while being diverse enough to account for a variety of potential scenarios. Moreover, it should lead to tractable DRO solutions. To this end, we propose generative model-based ambiguity sets that capture various adversarial distributions beyond the nominal support space while maintaining consistency with the nominal distribution. Building on this generative ambiguity modeling, we propose DRO with Generative Ambiguity Set (GAS-DRO), a tractable DRO algorithm that solves the inner maximization over the parameterized generative model space. We formally establish the stationary convergence performance of GAS-DRO. We implement GAS-DRO with a diffusion model and empirically demonstrate its superior Out-of-Distribution (OOD) generalization performance in ML tasks.

Although Diffusion Transformer (DiT) has emerged as a predominant architecture for image and video generation, its iterative denoising process results in slow inference, which hinders broader applicability and development. Caching-based methods achieve training-free acceleration, while suffering from considerable computational error. Existing methods typically incorporate error correction strategies such as pruning or prediction to mitigate it. However, their fixed caching strategy fails to adapt to the complex error variations during denoising, which limits the full potential of error correction. To tackle this challenge, we propose a novel fidelity-optimization plugin for existing error correction methods via cumulative error minimization, named CEM. CEM predefines the error to characterize the sensitivity of model to acceleration jointly influenced by timesteps and cache intervals. Guided by this prior, we formulate a dynamic programming algorithm with cumulative error approximation for strategy optimization, which achieves the caching error minimization, resulting in a substantial improvement in generation fidelity. CEM is model-agnostic and exhibits strong generalization, which is adaptable to arbitrary acceleration budgets. It can be seamlessly integrated into existing error correction frameworks and quantized models without introducing any additional computational overhead. Extensive experiments conducted on nine generation models and quantized methods across three tasks demonstrate that CEM significantly improves generation fidelity of existing acceleration models, and outperforms the original generation performance on FLUX.1-dev, PixArt-$\alpha$, StableDiffusion1.5 and Hunyuan. The code will be made publicly available.

Deep generative models often face a fundamental tradeoff: high sample quality can come at the cost of memorisation, where the model reproduces training data rather than generalising across the underlying data geometry. We introduce Carré du champ flow matching (CDC-FM), a generalisation of flow matching (FM), that improves the quality-generalisation tradeoff by regularising the probability path with a geometry-aware noise. Our method replaces the homogeneous, isotropic noise in FM with a spatially varying, anisotropic Gaussian noise whose covariance captures the local geometry of the latent data manifold. We prove that this geometric noise can be optimally estimated from the data and is scalable to large data. Further, we provide an extensive experimental evaluation on diverse datasets (synthetic manifolds, point clouds, single-cell genomics, animal motion capture, and images) as well as various neural network architectures (MLPs, CNNs, and transformers). We demonstrate that CDC-FM consistently offers a better quality-generalisation tradeoff, even when used as a latent space generation model. We observe significant improvements over standard FM in data-scarce regimes and in highly non-uniformly sampled datasets, which are often encountered in AI for science applications. Our work provides a mathematical framework for studying the interplay between data geometry, generalisation and memorisation in generative models, as well as a robust and scalable algorithm that can be readily integrated into existing flow matching pipelines.

Multimodal Large Language Models (MLLMs) have advanced open-world action understanding and can be adapted as generative classifiers for closed-set settings by autoregressively generating action labels as text. However, this approach is inefficient, and shared subwords across action labels introduce semantic overlap, leading to ambiguity in generation. In contrast, discriminative classifiers learn task-specific representations with clear decision boundaries, enabling efficient one-step classification without autoregressive decoding. We first compare generative and discriminative classifiers with MLLMs for closed-set action understanding, revealing the superior accuracy and efficiency of the latter. To bridge the performance gap, we design strategies that elevate generative classifiers toward performance comparable with discriminative ones. Furthermore, we show that generative modeling can complement discriminative classifiers, leading to better performance while preserving efficiency. To this end, we propose Generation-Assisted Discriminative (GAD) classifier for closed-set action understanding. GAD operates only during fine-tuning, preserving full compatibility with MLLM pretraining. Extensive experiments on temporal action understanding benchmarks demonstrate that GAD improves both accuracy and efficiency over generative methods, achieving state-of-the-art results on four tasks across five datasets, including an average 2.5\% accuracy gain and 3$\times$ faster inference on our largest COIN benchmark.

We propose Terminal Velocity Matching (TVM), a generalization of flow matching that enables high-fidelity one- and few-step generative modeling. TVM models the transition between any two diffusion timesteps and regularizes its behavior at its terminal time rather than at the initial time. We prove that TVM provides an upper bound on the $2$-Wasserstein distance between data and model distributions when the model is Lipschitz continuous. However, since Diffusion Transformers lack this property, we introduce minimal architectural changes that achieve stable, single-stage training. To make TVM efficient in practice, we develop a fused attention kernel that supports backward passes on Jacobian-Vector Products, which scale well with transformer architectures. On ImageNet-256x256, TVM achieves 3.29 FID with a single function evaluation (NFE) and 1.99 FID with 4 NFEs. It similarly achieves 4.32 1-NFE FID and 2.94 4-NFE FID on ImageNet-512x512, representing state-of-the-art performance for one/few-step models from scratch.

We consider the problem of transfer learning in Neyman–Pearson classification, where the objective is to minimize the error w.r.t. a distribution $\mu_1$, subject to the constraint that the error w.r.t. a distribution $\mu_0$ remains below a prescribed threshold. While transfer learning has been extensively studied in traditional classification, transfer learning in imbalanced classification such as Neyman–Pearson classification has received much less attention. This setting poses unique challenges, as both types of errors must be simultaneously controlled. Existing works address only the case of distribution shift in $\mu_1$, whereas in many practical scenarios shifts may occur in both $\mu_0$ and $\mu_1$. We derive an adaptive procedure that not only guarantees improved Type-I and Type-II errors when the source is informative, but also automatically adapt to situations where the source is uninformative, thereby avoiding negative transfer. In addition to such statistical guarantees, the procedures is efficient, as shown via complementary computational guarantees.

Diffusion models have achieved remarkable success in tasks ranging from image generation to inverse problems. However, training diffusion models typically requires clean ground-truth images, which are unavailable in many applications. We introduce the Measurement Score-based diffusion Model (MSM), a novel framework that learns partial measurement scores directly from noisy and subsampled measurements. By aggregating these scores in expectation, MSM synthesizes fully sampled measurements without requiring access to clean images. To make this practical, we develop a stochastic sampling variant of MSM that approximates the expectation efficiently and analyze its asymptotic equivalence to the exact formulation. We further extend MSM to posterior sampling for linear inverse problems, enabling accurate image reconstruction directly from partial scores. Experiments on natural images and multi-coil MRI demonstrate that MSM achieves state-of-the-art performance in unconditional generation and inverse problem solving---all while being trained exclusively on degraded measurements.

Existing AI-based film generation systems can generate high-quality videos, but struggle to design expressive camera language and establish cinematic rhythm. This deficiency leads to templated visuals and unengaging narratives. To address these limitations, we introduce FilMaster, an end-to-end automated film generation system that integrates real-world cinematic principles to generate professional-grade, editable films. Inspired by professional filmmaking, FilMaster is built on two key cinematic principles: (1) camera language design by learning cinematography from extensive real-world film references, and (2) cinematic rhythm by emulating professional post-production workflows. For camera language, our Multi-shot Synergized Camera Language Design module introduces a novel scene-level Retrieval-Augmented Generation (RAG) framework. Unlike shot-level RAG which retrieves references independently and often leads to visual incoherence, our approach treats an entire scene, comprising multiple shots with a shared spatio-temporal context and narrative objective, as a single, unified query. This holistic query retrieves a consistent set of semantically similar shots with cinematic techniques from a large corpus of 440,000 real film clips. These references then guide an LLM to synergistically plan coherent and expressive camera language for all shots within that scene. To achieve cinematic rhythm, our Audience-Aware Cinematic Rhythm Control module emulates professional post-production, featuring a Rough Cut assembly followed by a Fine Cut process that uses simulated audience feedback to optimize the integration of video and sound for cinematic rhythm. Extensive experiments show superior performance in camera language and cinematic rhythm, paving the way for generative AI in professional filmmaking.

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.

Existing large language model (LLM)-based embeddings typically adopt an encoder-only paradigm, treating LLMs as static feature extractors and overlooking their core gener- ative strengths. We introduce GIRCSE (Generative Iterative Refinement for Contrastive Sentence Embeddings), a novel framework that leverages autoregressive generation to iter- atively refine semantic representations. By producing sequences of soft tokens optimized under a contrastive objective, GIRCSE captures latent concepts and implicit semantics that encoder-only methods often miss. To guide this process, we propose an Iterative Contrastive Refinement (ICR) objective that encourages each refinement step to yield bet- ter representations. Extensive experiments show that GIRCSE outperforms strong LLM- based embedding baselines on the MTEB embedding benchmark. Moreover, GIRCSE ex- hibits an emergent test-time scaling property: generating more tokens at inference steadily improves embedding quality. Our results establish generative iterative refinement as a new paradigm for representation learning.

We present self-speculative masked diffusions, a new class of masked diffusion generative models for discrete data that require significantly fewer function evaluations to generate samples. Standard masked diffusion models predict factorized logits over currently masked positions. A number of masked positions are then sampled, however, the factorization approximation means that sampling too many positions in one go leads to poor sample quality. As a result, many simulation steps and therefore neural network function evaluations are required to generate high-quality data. We reduce the computational burden by generating \emph{non-factorized} predictions over masked positions. This is achieved by modifying the final transformer attention mask from non-causal to causal, enabling draft token generation and parallel validation via a novel, model-integrated speculative sampling mechanism. This results in a non-factorized predictive distribution over masked positions in a single forward pass. We apply our method to GPT2 scale text modelling and protein sequences generation, finding that we can achieve a ~2x reduction in the required number of network forward passes relative to standard masked diffusion models.

The expansion of generative AI services highlights the growing need for adaptive mechanisms to select an appropriate generative model for responding to a user's prompts. Recent works have proposed offline and online learning formulations to identify the optimal generative model for an input prompt, based solely on maximizing prompt-based fidelity evaluation scores, e.g., CLIP-Score in text-to-image generation. However, such fidelity-based selection methods overlook the diversity of generated outputs, and hence, they can fail to address potential diversity shortcomings in the generated responses. In this paper, we introduce the *Diversity-Aware Kernelized Upper Confidence Bound (DAK-UCB)* method as a contextual bandit algorithm for the online selection of generative models with diversity considerations. The proposed DAK-UCB method incorporates both fidelity and diversity-related metrics into the selection process. We design this framework based on prompt-aware diversity score functions that decompose to a two-sample-based expectation over prompt-output pairs in the previous generation rounds. Specifically, we illustrate the application of our framework using joint kernel distance and kernel entropy measures. Our experimental results demonstrate the effectiveness of DAK-UCB in promoting diversity-aware model selection while maintaining fidelity in the generations for a sequence of prompts.

Flow-based Generative Models (FGMs) effectively transform noise into a data distribution, and coupling the noise and data in the training of FGM by Optimal Transport (OT) improves the straightness of the flow paths. However, existing OT- based couplings are difficult to combine with modern models and/or to scale to large datasets due to the curse of dimensionality in the sample complexity of (batch) OT. This paper introduces AlignFlow, a new approach using Semi-Discrete Optimal Transport (SDOT) to enhance FGM training by establishing explicit alignment between noise and data pairs. SDOT computes a transport map by partitioning the noise space into Laguerre cells, each mapped to a corresponding data point. During the training of FGM, i.i.d.-sampled noise is matched with corresponding data by the SDOT map. AlignFlow bypasses the curse of dimensionality and scales effectively to large datasets and models. Our experiments demonstrate that AlignFlow improves a wide range of state-of-the-art FGM algorithms and can be integrated as a plug-and-play solution with negligible additional cost.

The fidelity with which neural networks can now generate content such as music presents a scientific opportunity: these systems appear to have learned implicit theories of such content's structure through statistical learning alone. This offers a potentially new lens on theories of human-generated media. When internal representations align with traditional constructs (e.g. chord progressions in music), they show how such categories can emerge from statistical regularities; when they diverge, they expose limits of existing frameworks and patterns we may have overlooked but that nonetheless carry explanatory power. In this paper, focusing on music generators, we introduce a method for discovering interpretable concepts using sparse autoencoders (SAEs), extracting interpretable features from the residual stream of a transformer model. We make this approach scalable and evaluable using automated labeling and validation pipelines. Our results reveal both familiar musical concepts and coherent but uncodified patterns lacking clear counterparts in theory or language. As an extension, we show such concepts can be used to steer model generations. Beyond improving model transparency, our work provides an empirical tool for uncovering organizing principles that have eluded traditional methods of analysis and synthesis.