ICML 2026 Papers

Many scientific problems are underdetermined: multiple distinct hypotheses are equally consistent with the same observations. In such settings, effective inference requires not only producing valid explanations, but also systematically exploring and covering the admissible hypothesis set. We introduce HypoSpace, a benchmark that treats large language models (LLMs) as samplers over finite hypothesis spaces and evaluates them on three metrics: Validity, Uniqueness, and Recovery. HypoSpace spans three structured domains (causal graph inference, gravity-constrained 3D voxel reconstruction, and Boolean genetic interaction modeling) with deterministic validators and exactly enumerable solution spaces, plus real-world anchored case studies. Empirically, HypoSpace reveals a capability- and scale-dependent coverage failure: models can maintain high Validity while exhibiting reduced Uniqueness and Recovery as admissible hypothesis spaces become larger or more combinatorial. We further show that the analysis on stratified decoding partially mitigates this collapse, demonstrating HypoSpace's utility as a diagnostic benchmark for set-valued inference. Code is available at: https://github.com/CTT-Pavilion/_HypoSpace.

While Large Language Models (LLMs) hold promise for automating science and education, generating interactive scientific demonstrations demands a complex synthesis of deep domain knowledge and precise reactive coding. Current benchmarks fail to capture this synergy, largely bifurcating into static code generation or text-only reasoning. To address this, we introduce \textsc{InteractScience}, the first benchmark dedicated to evaluating the holistic creation of interactive scientific applications. We propose a novel hybrid framework that integrates programmatic functional testing for logic verification with visually-grounded qualitative assessment for rendering fidelity. Our evaluation of 30 leading models across five disciplines reveals critical gaps in grounding scientific reasoning within interactive interfaces. By standardizing this combined capability, \textsc{InteractScience} establishes a crucial foundation for reliable AI-driven tools in science and education.

Distribution Matching Distillation (DMD) is a powerful acceleration paradigm, yet its stability is often compromised in **Forbidden Zones**—regions where the real teacher provides unreliable guidance while the fake teacher exerts insufficient repulsive force. In this work, we propose a unified optimization framework that reinterprets prior art as implicit strategies to avoid these corrupted regions. Based on this insight, we introduce Adaptive Matching Distillation (**AMD**), a self-correcting mechanism that utilizes reward proxies to explicitly detect and escape Forbidden Zones. AMD dynamically prioritizes corrective gradients via structural signal decomposition and introduces Repulsive Landscape Sharpening to enforce steep energy barriers against failure mode collapse. Extensive experiments across image and video generation tasks (e.g., SDXL, Wan2.1) and rigorous benchmarks (e.g., VBench, GenEval) demonstrate that AMD significantly enhances sample fidelity and training robustness. For instance, AMD improves the HPSv2 score on SDXL from **30.64** to **31.25**, outperforming state-of-the-art baselines. These findings validate that explicitly rectifying optimization trajectories within Forbidden Zones is essential for pushing the performance ceiling of few-step generative models.

Text-to-image (T2I) systems increasingly rely on upstream prompters, either humans or multimodal large language models (MLLMs), to translate user intent into detailed prompts. Yet current benchmarks fix the prompt and only evaluate T2I models, leaving the prompting proficiency of this upstream component entirely unmeasured. We introduce AtelierEval, the first unified benchmark that quantifies prompting proficiency across 360 expert-crafted tasks. Grounded in a cognitive view, it spans three task categories and instantiates tasks using a taxonomy of real-world challenges, with a dual interface for both humans and MLLMs. To enable scalable and reliable evaluation, we propose AtelierJudge, a skill-based, memory-augmented agentic evaluator. It produces subjective and objective scores for prompt–image pairs, achieving a Spearman correlation of 0.79 with human experts, approaching human performance. Extensive experiments benchmark 8 MLLMs against 48 human users across 4 T2I backends, validate AtelierEval as a robust diagnostic tool, and reveal the superiority of mimicry over planning, advocating for an image-augmented direction for future prompters. Our work is released to support future research.

Without incurring significant computational overhead, train-free long video generation aims to enable foundation video generation models to produce longer videos. Frame-level autoregressive frameworks, e.g., FIFO-diffusion, offer the advantage of generating infinitely long videos with constant memory consumption. However, the mismatch between training and inference, coupled with the challenge of maintaining long-term consistency, limits the effective utilization of foundation models. To mitigate these concerns, we propose MIGA, a novel infinite-frame long video generation method. Firstly, we propose an effective two-stage alignment mechanism that mitigates the training-inference gap by reducing the excessive noise span fed to the model. We then introduce an innovative dual consistency enhancement mechanism, where the self-reflection approach corrects early high-noise frames and the long-range frame guidance approach leverages later low-noise frames with broad coverage to steer generation, jointly improving temporal consistency. Extensive experiments on VBench and NarrLV demonstrate the state-of-the-art performance of MIGA. Our project page is available at https://xiaokunfeng.github.io/miga_homepage/.

Recent advancements in large multimodal models (LMMs) have driven substantial progress in both text-to-video (T2V) generation and video-to-text (V2T) interpretation tasks. However, current AI-generated videos (AIGVs) still exhibit limitations in terms of perceptual quality and text-video alignment. To this end, we present **AIGVE-60K**, a comprehensive dataset and benchmark for AI-Generated Video Evaluation, which features **(i)** comprehensive tasks, encompassing 3,050 extensive prompts across 20 fine-grained task dimensions, **(ii)** the largest human annotations, including 120K mean-opinion scores (MOSs) and 60K question-answering (QA) pairs annotated on 58,500 videos generated from 30 T2V models, and **(iii)** bidirectional benchmarking and evaluating for both T2V generation and V2T interpretation capabilities. Based on AIGVE-60K, we propose **LOVE**, a LMM-based metric for AIGV Evaluation from multiple dimensions including perceptual preference, text-video correspondence, and task-specific accuracy. Building upon LOVE, we further introduce **LOVE-Reward** to optimize T2V models through reinforcement learning, effectively enhancing both the perceptual quality and text-video correspondence of generated videos. Comprehensive experiments demonstrate that LOVE achieves state-of-the-art performance and generalizes effectively to various AIGV benchmarks. LOVE-Reward significantly improves video generation quality. These findings highlight the effectiveness of the AIGVE-60K dataset and our proposed methods. The database and codes are available at https://github.com/IntMeGroup/LOVE.

We propose a training-free conditional sampling method for flow matching models based on importance sampling. Because a naïve application of importance sampling suffers from weight degeneracy in high-dimensional settings, we modify and incorporate a resampling technique in sequential Monte Carlo (SMC) during intermediate stages of the generation process. To encourage the generated samples to diverge along distinct trajectories, we derive a stochastic flow with adjustable noise strength to replace the deterministic flow at the intermediate stage. Our framework requires no additional training, while providing theoretical guarantees of asymptotic accuracy. Experimentally, our method significantly outperforms existing approaches on conditional sampling tasks for MNIST and CIFAR-10. We further demonstrate the applicability of our approach in higher-dimensional, multimodal settings through text-to-image generation experiments on CelebA-HQ.

To deploy large language models (LLMs) in high-stakes application domains that require substantively accurate responses to open-ended prompts, we need reliable, computationally inexpensive methods that assess the trustworthiness of long-form responses generated by LLMs. However, existing approaches often rely on claim-by-claim fact-checking, which is computationally expensive and brittle in long-form responses to open-ended prompts. In this work, we introduce semantic isotropy---the degree of uniformity across normalized text embeddings on the unit sphere---and use it to assess the trustworthiness of long-form responses generated by LLMs. To do so, we generate several long-form responses, embed them, and estimate the level of semantic isotropy of these responses as the angular dispersion of the embeddings on the unit sphere. We find that higher semantic isotropy---that is, greater embedding dispersion---reliably signals lower factual consistency across samples. Our approach requires no labeled data, no fine-tuning, and no hyperparameter selection, and can be used with open- or closed-weight embedding models. Across multiple domains, our method consistently outperforms existing aggregate trust signals in predicting nonfactuality using only a handful of samples, offering a practical, low-cost first-pass signal that complements claim-level verification in real-world LLM workflows.

Generative modeling of neural network parameters is often tied to architectures because standard parameter representations rely on known weight-matrix dimensions. Generation is further complicated by permutation symmetries that allow networks to model similar input-output functions while having widely different, unaligned parameterizations. In this work, we introduce Neural Network Diffusion Transformers (NNiTs), which generate weights in a width-agnostic manner by tokenizing weight matrices into patches and modeling them as locally structured fields. We establish that Graph HyperNetworks (GHNs) with a convolutional neural network (CNN) decoder structurally align the weight space, creating the local correlation necessary for patch-based processing. Focusing on Multilayer Perceptrons (MLPs), where permutation symmetry is especially apparent, NNiTs generate fully functional networks across a range of architectures. Our approach jointly models discrete architecture tokens and continuous weight patches within a single sequence model. On ManiSkill3 robotics tasks, NNiT achieves $>85\%$ success on architecture topologies unseen during training, while baseline approaches fail to generalize; the same pipeline also generalizes to MNIST classification beyond the robotic control setting.

The application of generative models for experimental drug discovery campaigns is severely limited by the difficulty of designing molecules de novo that can be synthesized in practice. Previous works have leveraged Generative Flow Networks (GFlowNets) to impose hard synthesizability constraints through the design of state and action spaces based on predefined reaction templates and building blocks. Despite the promising prospects of this approach, it currently lacks flexibility and scalability. As an alternative, we propose S3-GFN, which generates synthesizable SMILES molecules via simple soft regularization of a sequence-based GFlowNet. Our approach leverages rich molecular priors learned from large-scale SMILES corpora to steer molecular generation towards high-reward, synthesizable chemical spaces. The model induces constraints through off-policy replay training with a contrastive learning signal based on separate buffers of synthesizable and unsynthesizable samples. Our experiments show that S3-GFN learns to generate synthesizable molecules ($\geq 95$%) with higher rewards in diverse tasks.

Despite remarkable progress in text-to-image diffusion models, accurately generating the specified number of objects remains a persistent challenge. We identify the initial noise as a primary determinant of spatial layout formation, with early-stage cross-attention serving as the key mechanism that mediates the propagation of noise-induced structures throughout the denoising process. We characterize this phenomenon as \textbf{\textit{Noise-Induced Layout Prior}}. Leveraging this insight, we propose a novel training-free framework for object counting in diffusion models. Our approach consists of two key components: (1) a \emph{Count-Aware Noise Adjustment Strategy}, which explicitly manipulates the initial latent noise to align layout formation with the target object count, and (2) an \emph{Attention-Guided Layout Consistency Strategy}, which performs test-time optimization on early-stage cross-attention to further stabilize layout formation during denoising. Extensive experiments on both single-category and multi-category benchmarks demonstrate that our method consistently outperforms strong diffusion baselines and state-of-the-art object count control methods in terms of counting accuracy and image quality. Code Release: \url{https://github.com/lxlong1201/Mitigate_Noise_Prior}.

Recent studies have demonstrated the efficacy of integrating Group Relative Policy Optimization (GRPO) into flow matching models, particularly for text-to-image and text-to-video generation. However, we find that directly applying these techniques to image-to-video (I2V) models often fails to yield consistent reward improvements. To address this limitation, we present TAGRPO, a robust post-training framework for I2V models inspired by contrastive learning. Our approach is grounded in the observation that rollout videos generated from identical initial noise provide superior guidance for optimization. Leveraging this insight, we propose a novel GRPO loss applied to intermediate latents, encouraging direct alignment with high-reward trajectories while maximizing distance from low-reward counterparts. Furthermore, we introduce a memory bank for rollout videos to enhance diversity and reduce computational overhead. Despite its simplicity, TAGRPO achieves significant improvements over DanceGRPO in I2V generation.

Generating periodic data---such as fractional atomic coordinates in crystal structures and phase patterns in compressive light-field (CLF) displays---is challenging because wrap-around boundaries complicate probabilistic modeling and learning. While Bayesian Flow Networks (BFNs) offer a powerful generative framework with strictly additive accuracy in Euclidean space, existing periodic adaptations typically sacrifice additivity and become sensitive to schedule heuristics. We introduce \emph{PeriodicBFN}, which embeds each periodic scalar into a two-dimensional unit-circle representation and performs Gaussian Bayesian updates in the resulting Cartesian space, thereby restoring strictly additive accuracy. To address invariance in periodic generative modeling, we further derive a Rao--Blackwellized objective that analytically marginalizes global periodic translations, producing a translation-invariant target with reduced gradient variance. Experiments on crystal structure prediction and multi-layer phase synthesis for CLF displays demonstrate improved training stability and strong performance. To our knowledge, this is the first work to extend periodic-data generative modeling to phase synthesis for modern glasses-free 3D display systems.

Deep neural networks have recently advanced infrared and visible image fusion (IVIF), but most existing methods rely on sophisticated yet redundant designs, which hinder real-time deployment on mobile devices with limited compute and memory. In this paper, we present MobileFusion, an extremely lightweight and effective convolutional framework that achieves high-quality fusion under strict resource constraints. MobileFusion leverages a novel re-parameterizable multi-branch convolution module to promote cross-modal interactions during training while collapsing into a single-path operator for fast inference. It further incorporates a lightweight attention module to enhance context awareness, together with a re-parameterized feed-forward network to improve feature expressiveness. Extensive experiments demonstrate that MobileFusion delivers a favorable trade-off between fusion quality and computational efficiency, enabling real-time and high-quality IVIF on resource-constrained platforms. The source code is available at https://github.com/sucessfullys/MobileFusion.

Conditional time series generation plays a critical role in addressing data scarcity and enabling causal analysis in real-world applications. Despite its increasing importance, the field lacks a standardized and systematic benchmarking framework for evaluating generative models across diverse conditions. To address this gap, we introduce the **Con**ditional **T**ime **S**eries **G**eneration **Bench**mark (ConTSG-Bench). ConTSG-Bench comprises a suite of large-scale, well-aligned datasets spanning diverse conditioning modalities and levels of semantic abstraction, enabling systematic evaluation of representative generation methods across these dimensions with a comprehensive suite of metrics for generation fidelity and condition adherence. Both the quantitative benchmarking and in-depth analyses of conditional generation behaviors have revealed the traits and limitations of the current approaches, highlighting critical challenges and promising research directions, particularly with respect to precise structural controllability and downstream task utility under complex conditions.

Training-free diffusion guidance offers a flexible framework for leveraging off-the-shelf classifiers without additional training. Yet, current approaches hinge on posterior approximations via Tweedie’s formula, which often yield unreliable guidance, particularly in low-density regions. Stochastic optimal control (SOC), in contrast, enables principled posterior sampling but remains computationally prohibitive for efficient inference. In this work, we reconcile the strengths of these paradigms by introducing Stein Diffusion Guidance (SDG), a novel training-free framework grounded in a surrogate SOC objective. We establish a new theoretical bound on the SOC value function, revealing the necessity of correcting approximate posteriors to reflect true diffusion dynamics. Building on Stein variational inference, SDG computes the steepest descent direction that minimizes the Kullback-Leibler divergence between approximate and true posteriors. By integrating a principled Stein correction mechanism along with a novel running cost functional, SDG enables effective guidance in low-density regions. Our experiments on diverse image-guidance tasks and on challenging small-ligand sampling for protein docking suggest that SDG consistently outperforms standard training-free guidance methods and highlights its potential for broader posterior sampling problems beyond high-density regimes.

Many natural dynamic processes –such as in vivo cellular differentiation or disease progression– can only be observed through the lens of static sample snapshots. While challenging, reconstructing their temporal evolution to decipher underlying dynamic properties is of major interest to scientific research. Existing approaches enable data transport along a temporal axis but are poorly scalable in high dimension and require restrictive assumptions to be met. To address these issues, we propose Multi-Marginal temporal Schrödinger Bridge Matching (MMtSBM) from unpaired data, extending the theoretical guarantees and empirical efficiency of Diffusion Schrödinger Bridge Matching (Shi et al., 2023) by deriving the Iterative Markovian Fitting algorithm to multiple marginals in a novel factorized fashion. Experiments show that MMtSBM retains theoretical properties on toy examples, achieves state-of-the-art performance on real-world datasets such as transcriptomic trajectory inference in 100 dimensions, and, for the first time, recovers couplings and dynamics in very high-dimensional image settings. Our work establishes multi-marginal Schrödinger bridges as a practical and principled approach for recovering hidden dynamics from static data.

Generations from large language models often fail to conform to desired constraints such as JSON schema. Existing locally constrained decoding (LCD) approaches enforce constraints by myopically masking out next tokens, resulting in biased sampling and degradation in performance. Recent work uses sequential Monte Carlo (SMC) methods to mitigate such biases, but designing effective proposal distributions or potential functions remains a key challenge. In this work, we propose a generic approach to construct proposals and potentials for SMC sampling from $p_{\mathrm{lm}}( \cdot \mid \mathrm{constraint})$. First, we show that constraints specified as finite automata can be tensorized for efficient execution on GPUs, which we use to construct globally constrained decoding (GCD) proposals. In addition, leveraging the fact that tensorized finite automata share the same circuit structure as hidden Markov models, we circuit-multiply them to obtain the probabilistic GCD (P-GCD) proposals encoding both logical and probabilistic information about the target distributions. We evaluate (P-)GCD on the tasks of function calling, keyword-based generation, and SQL generation. Experiments show that under the same SMC sampling setup, compared to LCD proposals, (P-)GCD converges faster to the target distribution with significantly fewer particles.

Generating executable CAD programs from images requires alignment between visual geometry and symbolic program representations, a capability that current methods fail to learn reliably as design complexity increases. Existing fine-tuning approaches rely on either limited supervised datasets or expensive post-training pipelines, resulting in brittle systems that restrict progress in generative CAD design. We argue that the primary bottleneck lies not in model or algorithmic capacity, but in the scarcity of diverse training examples that align visual geometry with program syntax. This limitation is especially acute because the collection of diverse and verified engineering datasets is both expensive and difficult to scale, constraining the development of robust generative CAD models. We introduce Geometric Inference Feedback Tuning (GIFT), a data augmentation framework that leverages geometric feedback to turn test-time compute into a bootstrapped set of high-quality training samples. GIFT combines two mechanisms: Soft-Rejection Sampling (GIFT-REJECT), which retains diverse high-fidelity programs beyond exact ground-truth matches, and Failure-Driven Augmentation (GIFT-FAIL), which converts near-miss predictions into synthetic training examples that improve robustness on challenging geometries. By amortizing inference-time search into the model parameters, GIFT captures the benefits of test-time scaling while reducing inference compute by 80%. It improves mean IoU by 12% over a strong supervised baseline and remains competitive with more complex multimodal systems, without requiring additional human annotation or specialized architectures.