NeurIPS 2026 论文列表

Simulating in silico cellular responses to interventions is a promising direction to accelerate high-content image-based assays, critical for advancing drug discovery and gene editing. To support this, we introduce MorphGen, a state-of-the-art diffusion-based generative model for fluorescent microscopy that enables controllable generation across multiple cell types and perturbations. MorphGen is trained with an alignment loss that matches its representations to phenotypic embeddings from a biology foundation model, encouraging meaningful morphological patterns consistent with real cell images. Unlike prior approaches that compress multichannel stains into RGB images, sacrificing organelle-specific detail and focusing on a single cell type, MorphGen generates the complete set of fluorescent channels jointly, preserving per-organelle structure and enabling post-generation interpretation. We demonstrate biological consistency with real images via CellProfiler features, and MorphGen attains an FID score over 35% lower than the prior state-of-the-art MorphoDiff. Finally, in a compositional generalization test that holds out cell type--perturbation combinations during training, MorphGen achieves in-distribution quality on 55% of unseen pairs under a seen-calibrated criterion.

Molecular generation with diffusion models has emerged as a promising direction for AI-driven drug discovery and materials science. While graph diffusion models have been widely adopted due to the discrete nature of 2D molecular graphs, existing models suffer from low chemical validity and struggle to meet the desired properties compared to 1D modeling. In this work, we introduce MolHIT, a powerful molecular graph generation framework that overcomes long-standing performance limitations in existing methods. MolHIT is based on the Hierarchical Discrete Diffusion Model, which generalizes discrete diffusion to additional categories that encode chemical priors, and decoupled atom encoding that splits the atom types according to their chemical roles. Overall, MolHIT achieves new state-of-the-art performance on the MOSES dataset with near-perfect validity for the first time in graph diffusion, surpassing strong 1D baselines across multiple metrics. We further demonstrate strong performance in downstream tasks, including multi-property guided generation and scaffold extension.

A central goal of safety research is determining whether a model is misaligned. Prior work has largely focused on detecting concerning behavior, but behavior alone is not sufficient to establish misalignment: a concerning action can arise from benign causes such as confusion. This raises the problem of determining whether malign intent underlies such behavior, a process we term model incrimination. The goal of this paper is to develop effective methods for doing so. To enable this, we create a suite of six agentic environments where models exhibit concerning behavior as practice grounds, and follow a simple two-step protocol for investigating the causes behind model behavior: hypothesis generation via reading the chain of thought -- which, while not always faithful, is a rich source of hypotheses about what drives model behavior -- followed by hypothesis validation via environment interventions and additional methods as appropriate. As we do not have access to ground truth about why a model takes an action, we rely on convergent findings across independent experiments as our standard of evidence. By following our protocol, we learn effective methods for concretely determining motivations: for example, we use predictions to back out latent properties of model behavior, like the fact that Kimi K2 Thinking takes shortcuts due to a legitimate disposition towards less effortful courses of action, and that reward hacking in frontier models is strategic, while in weaker models it is not. However, some unanswered questions require further methodological development: we construct an absence-of-evidence case against Kimi K2 Thinking believing it is going against the user's wishes while taking shortcuts, but run into confounds that limit our confidence in its absence. Overall, a key takeaway is that simple methods like reading the CoT and environment interventions are highly effective. More broadly, our work shows model incrimination is a tractable empirical problem with significant room for progress, and establishes a baseline for future work.

Mobility trajectory data provide essential support for smart city applications. However, such data are often difficult to obtain. Meanwhile, most existing trajectory generation methods implicitly assume that at least a subset of real mobility data from target city is available, which limits their applicability in data-inaccessible scenarios. In this work, we propose a new problem setting, called bus-conditioned zero-shot trajectory generation, where no mobility trajectories from a target city are accessible. The generation process relies solely on source city mobility data and publicly available bus timetables from both cities. Under this setting, we propose MobTA, the first approach to introduce task arithmetic into trajectory generation. MobTA models the parameter shift from bus-timetable-based trajectory generation to mobility trajectory generation in source city, and applies this shift to target city through arithmetic operations on task vectors. This enables trajectory generation that reflects target-city mobility patterns without requiring any real mobility data from it. Furthermore, we theoretically analyze MobTA's stability across base and instruction-tuned LLMs. Extensive experiments show that MobTA significantly outperforms existing methods, and achieves performance close to models finetuned using target city mobility trajectories.

Compositionality is critical for 3D object and scene generation, but existing part-aware 3D generation methods suffer from poor scalability due to quadratic global attention costs when increasing the number of components. In this work, we present MoCA, a compositional 3D generative model based on a novel component-level sparse attention that explicitly models inter-component dependencies. The attention mechanism features two key designs: 1) importance-based component routing that utilizes a lightweight router module for cross-component importance estimation and selects top-k relevant components for fine-grained interaction, and 2) distant components compression that preserves spatial priors while reducing computational complexity of global attention, by including compressed distant components into attention calculation instead of discarding them. With these designs, MoCA enables intricate compositional 3D asset creation with scalable number of components. Extensive experiments show MoCA outperforms baselines on both compositional object and scene generation tasks. Code and models will be made publicly available.

Composed Image Retrieval (CIR) enables users to express specific search intent by combining a reference image with manipulation text. Despite its promise for e-commerce, existing methods ignore readily available item textual descriptions, suffer from multi-attribute confounding where samples exhibit uncontrolled variations in unrelated attributes, and lack explicit fine-grained attribute modeling. We propose $\textbf{MoA}^{3}\textbf{CIR}$, featuring an asymmetric five-tower architecture that incorporates item descriptions on both query and target sides, a self-reflective data augmentation pipeline generating controlled attribute modifications through LVLM-driven refinement, and a Mixture of Attribute-Aware Attention mechanism with grouped multi-head attention and dynamic routing coupled with a two-phase training strategy. Besides, we contribute ECCIR, the first dual-modal e-commerce CIR benchmark with 110K samples featuring authentic item descriptions. Extensive experiments demonstrate that \method~achieves SoTA performance on ECCIR, FashionIQ, and Shoes datasets, with substantial improvements over existing methods. Code and datasets will be made publicly available.

Existing latent graph diffusion models often learn graph representations and generative priors within a homogeneous latent geometry. This assumption is restrictive for graph generation with structural heterogeneity, where hierarchical, cyclic, locally regular, and densely connected patterns may coexist within the target distribution. Under such conditions, forcing all structural patterns into one latent geometry can introduce representation distortion, which may then propagate to generation. We propose CurvDiff, a latent graph generation framework based on mixed-curvature latent diffusion. The main idea is to model structurally different graph patterns in geometry-compatible latent factors rather than representing them in a single-curvature space. Specifically, CurvDiff learns graph embeddings in a product latent geometry consisting of hyperbolic, spherical, and Euclidean components, and maps the resulting representation to a shared tangent-space interface on which latent diffusion is defined. This provides a consistent latent pathway from representation learning to generation. To further preserve topology-relevant structure, CurvDiff uses Ricci-derived structural signals as topology-aware priors. These signals regularize latent representation learning and condition the diffusion prior, helping maintain structural consistency across representation learning and generation. Experiments on synthetic and real-world graph benchmarks show that CurvDiff achieves competitive or superior graph distribution matching compared with strong baselines, with improved fidelity on degree, clustering, and spectral statistics. These results support mixed-curvature latent diffusion as an effective approach to graph generation with structural heterogeneity.

Memory-efficient personalization is essential for adapting text-to-image diffusion models while preserving user privacy and operating within the limited computational resources of edge devices. To this end, we propose Mix-Opt, a novel mixed optimization framework that adaptively chooses between backpropagation on low-resolution images (BP-low) and zeroth-order optimization on high-resolution images (ZO-high), guided by the characteristics of the diffusion process. As observed in our experiments, BP-low efficiently adapts the model to target-specific features, but suffers from structural distortions due to resolution mismatch. Conversely, ZO-high refines high-resolution details with minimal memory overhead but faces slow convergence when applied without prior adaptation. By complementing both methods, our framework leverages BP-low for effective personalization while using ZO-high for structural consistency, achieving memory-efficient and high-quality fine-tuning. To maximize the efficacy of both BP-low and ZO-high, we introduce a timestep-aware probabilistic function that dynamically selects the appropriate optimization strategy during training. This function mitigates the overfitting from BP-low at high timesteps, where structural information is critical, while ensuring ZO-high is applied more effectively as training progresses. Experimental results demonstrate that our method achieves competitive performance while significantly reducing memory consumption, enabling scalable, high-quality personalization without increasing inference latency.

Instruction-guided image editing models are mostly trained and evaluated on executable requests, yet many real user instructions are non-operative for the given image. Reliable editing therefore requires reasoning not only about how to edit, but also whether to edit and what to ignore. We introduce \bench{}, a large-scale benchmark for non-operative image editing, with 1.1M instructions over 31K images across seven categories spanning symbolic, grounded, physical, and logical non-executability, plus a 35K-sample partial-edit test set evaluating selective execution when one clause is feasible and another is not. A 700-sample internal audit confirms a 94.9\% true no-op rate with $\kappa=0.87$. Evaluating 13 systems reveals a clear action--abstention dissociation: frontier editors achieve strong standard editing quality but still over-edit more than 40\% of no-op samples. Three complementary perceptual, feature-level, and vision-language metrics further surface distinct failure modes across architectures. As a reference baseline, JUDGE-THEN-EDIT BAGEL—a feasibility-aware BAGEL variant trained on a 150K mixture of full-edit, partial-edit, and no-op data—reduces over-edit rate from 41.7\% to 12.6\%. Our results show that abstention is a distinct capability that current benchmarks fail to measure.

Test-time scaling (TTS) improves text-to-image (T2I) generation in unified multimodal models (UMMs), but existing TTS methods typically rely on frozen-parameter search or sampling, yielding only ephemeral, instance-level improvements. We propose Meta-TTRL, a metacognitive test-time reinforcement learning (TTRL) framework that converts test-time generation experience into learning signals, enabling UMMs to self-improve during T2I generation without external reward models. Meta-TTRL formulates test-time learning as a closed-loop interaction between an object-level generator and a meta-level introspector. The introspector decomposes prompts into structured verification rubrics and produces confidence-enhanced intrinsic monitoring signals, which are used to optimize the generator policy through reinforcement learning (RL). Extensive experiments demonstrate that Meta-TTRL generalizes well across three representative UMMs, including Janus-Pro-7B, BAGEL, and Qwen-Image, achieving significant gains on compositional reasoning tasks and multiple T2I benchmarks with limited data. Further analyses with external introspectors, RL leakage, and alternative monitoring signals reveal a key principle for effective TTRL: metacognitive synergy, where monitoring signals must align with the model's own optimization regime.

Autoregressive (AR) modeling has recently achieved remarkable progress in native 3D mesh generation, largely due to its natural ability to handle variable-length, discrete data structures. However, the inherent constraints of the AR paradigm severely restrict the generated meshes, leading to limited face counts, bounded vertex resolutions, and difficulties in supporting textures. To overcome these bottlenecks, we propose the Barycentric Dominance Field (BDF), a continuous representation defined on triangular mesh surfaces that elegantly encodes vertex topological connectivity. BDF bridges the fundamental gap between discrete mesh topology and continuous diffusion-based generative modeling by transforming connectivity into a continuous surface signal. As an intrinsic mesh property, BDF shares strong similarities with texture maps, enabling its seamless integration into existing 3D diffusion pipelines without requiring architectural modifications. Extensive experiments demonstrate that BDF empowers diffusion models to generate native meshes with significantly higher quality, greater scalability, and stronger robustness compared to state-of-the-art autoregressive methods.

In this paper, we introduce MegaStyle, a novel and scalable data curation pipeline that constructs an intra-style consistent, inter-style diverse and high-quality style dataset. We achieve this by leveraging the consistent text-to-image style mapping capability of current large generative models, which can generate images in the same style from a given style description. Building on this foundation, we curate a diverse and balanced prompt gallery with 170K style prompts and 400K content prompts, and generate a large-scale style dataset MegaStyle-1.4M via content–style prompt combinations. With MegaStyle-1.4M, we propose style-supervised contrastive learning to fine-tune a style encoder MegaStyle-Encoder for extracting expressive, style-specific representations, and we also train a FLUX-based style transfer model MegaStyle-FLUX. Extensive experiments demonstrate the importance of maintaining intra-style consistency, inter-style diversity and high-quality for style dataset, as well as the effectiveness of the proposed MegaStyle-1.4M. Moreover, when trained on MegaStyle-1.4M, MegaStyle-Encoder and MegaStyle-FLUX provide reliable style similarity measurement and generalizable style transfer, making a significant contribution to the style transfer community.

Medical illustration generation is not merely domain-specific text-to-image (T2I) generation, but a high-constraint visual reasoning problem where visually plausible images can be invalid due to anatomical and structural errors. Existing T2I models largely rely on one-pass generation and lack an internal mechanism to inspect and correct such biomedical inconsistencies. We introduce **MedIGen**, a unified medical illustration generation model that transforms one-pass synthesis into an **interleaved introspection-aware refinement** process, coupling generation with self-reflection and re-generation through “generate–reflect–refine” cycles. MedIGen is trained with three progressive stages: (1) large-scale medical illustration pretraining on 1.21M samples, (2) mixture training over generation, reflection, and refinement sub-skills, and (3) reinforcement learning with dual-level rewards that optimize both reasoning validity and final visual correctness. We further present **IlluGenBench**, an expert-aligned, rubric-driven benchmark with 296 diverse tasks and 9,015 criteria, evaluating scientific accuracy, structural correctness, and semantic alignment beyond coarse visual plausibility. Experiments show that MedIGen substantially outperforms strong open-source unified and reasoning-based baselines, establishing a new open-source frontier. All resources will be open-sourced to facilitate future research.

Recently, Noise2Noise provides a powerful principle for learning image denoising without clean data. However, zero-shot methods for 2D images often rely on local similarity or non-local self-similarity to construct image pair for training, which is unreliable in complex scenes with highly textures. Different from 2D image, 4D Light Field (LF) captures multiple views for one specific scene. The multiple views with independent noises provides make it possible to find image pair across views. In this paper, we exploit the inter-view correspondence in LF and propose a novel way to implement the Noise2Noise in 4D LF. Specifically, we design a Matching2Matching (M2M) framework to construct matching views for each view in LF. This framework generates geometrically consistent training samples by searching for corresponding patches along the epipolar line, crucially enforcing both visible and disparity consistency constraints. The constructed views enable the network to train the denoised network in a zero-shot way without any other data. Experimental results show that our method effectively suppresses noise while outstandingly preserving the consistency and fine details. Our M2M framework significantly outperforms existing zero-shot methods in both quantitative and qualitative evaluations on synthetic and real-world noise, demonstrating superior generalization ability without relying on external training datasets.

Large language models are increasingly deployed for open-ended question answering, yet their answers rarely come with calibrated uncertainty. We propose CAELUM, a framework that builds semantic prediction sets and separates aleatoric from epistemic uncertainty in their construction. CAELUM samples answers under prompt-ensembled clarifications, clusters them by semantic equivalence, estimates aleatoric and epistemic components via kernel Von Neumann entropy, and calibrates cluster-APS nonconformity scores with split conformal prediction. A per-instance weight $w_\lambda(x)=1+U_{\mathrm{ale}}(x)+\lambda\,U_{\mathrm{epi}}(x)$ controls how epistemic uncertainty enters the set, and a per-cell coefficient $\lambda^\star$ is fit on a held-out split to minimise prediction-set size. Our central observation is that, in open-ended generation, coverage on cluster-APS scores is silently capped by \emph{matchability}: the fraction of items whose reference answer appears in any sampled cluster. We make this dependence verifiable with a Mondrian split-conformal bound on a learned stratum, where matchability is predicted from pre-generation question features by a lightweight classifier. Across $18$ (model, dataset) cells and four split seeds on three open-weight 4--9B LLMs, the learned classifier lifts predicted-matchable coverage from $0.61$ overall to $0.71$ on non-fallback rows ($0.82$ vs $0.63$ when oracle-fallback rows are included as upper bounds), and the classifier transfers across LLMs at AUC $0.78$ (in-sample $0.80$). The cell-level $\lambda^\star$ doubles as a regime diagnostic: large values flag epistemic dominance (retrieve, abstain) and $\lambda^\star\to 0$ flags aleatoric dominance (clarify), with a per-instance log-ratio $R(x)$ extending the read-out to individual queries.

Hyperspectral Image (HSI) reconstruction has made substantial progress with the deep unfolding framework by decomposing the problem into a projection module and a denoiser module. Nevertheless, existing methods still exhibit limitations of insufficient matching with HSI data. The issues lie in two aspects: 1) the data-consistency projection module applies a fixed gradient descent step while ignoring the spectral content adaptivity of HSI; 2)the denoiser module either suffers from high computational complexity or is limited to the local receptive field, failing to efficiently capture the global spatial-spectral dependencies. In this paper, we propose a deep unfolding framework centered on a two-stage manifold learning strategy to obtain a degradation-free structural prior, which is then strategically injected into both the projection and denoiser modules. In the data-consistency projection, a prior-guided spectral weight mechanism is introduced to adaptively modulate the weight of spectral band. In the denoiser module, a manifold-guided Mamba is proposed to achieve the structure-aware extraction of spatial-spectral features through prior modulation. Quantitative and visual comparisons on synthetic and real-world datasets show that the proposed method significantly outperforms existing state-of-the-art approaches, while maintaining the structural interpretability of the unfolding framework. To support reproducibility, the code will be publicly released upon acceptance.

Estimating semantic correspondences between different object instances of similar categories in real-world images is a fundamental challenge in computer vision. While the recent progress in foundation models has significantly advanced solutions for such difficult image correspondence problems, respective methods are often insufficiently regularised. For example, common nearest-neighbour matching with foundation model features often results in noisy correspondences, which is particularly prominent when solving for dense correspondences. In this work, we tackle image matching via functional maps, which have been popularised for 3D shape matching due to their powerful spectral formalism utilising an efficient low-dimensional linear representation. However, functional maps require that domains (in our cases the rectangular image grids) are equipped with an informative and non-trivial geometry. To define a meaningful manifold structure for images, we use Galerkin's method from finite elements to derive a discrete Laplace-Beltrami operator (LBO) based on a manifold embedding of deep image features. Further, we leverage a neural adjoint map that allows to represent non-linear mappings. We demonstrate that our method sets the new state of the art among zero-shot image correspondence methods on multiple dense correspondence benchmarks of real-world images.

Unpaired image translation is a critical preprocessing strategy for synthesizing missing sequences and harmonizing contrast variability in magnetic resonance (MR) imaging. However, in medical image processing, distribution-level translation is insufficient; it is vitally important that the anatomy is not distorted, corrupted, or lost after translation. Previous methods, like diffusion Schrödinger bridge matching (DSBM) achieve image translation, but do not preserve anatomy. We introduce the pseudometric Schrödinger bridge (PMSB), which trains two independent volume-preserving, isometry-regularized diffeomorphisms to map data from each domain to a latent anatomic pseudometric space. Then, DSBM is used within that space, explicitly minimizing the transport gap while preserving anatomy. Extensive experiments on the multi-contrast OASIS-3 dataset demonstrate that PMSB establishes a new state-of-the-art in structural consistency for cross-contrast synthesis. PMSB outperforms other leading methods and drastically reduces anatomical hallucinations, notably yielding a mean PSNR of 26.70 dB, a mean SSIM of 0.86, and a mean LNCC of 0.24.

We introduce $\texttt{MUNI}$, an end-to-end multimodal latent diffusion framework for any-to-any generation that unifies subset-conditioned cross-modal generation and unconditional joint sampling through a shared stochastic latent. Existing multimodal generative models are largely LLM-based, which limits leveraging modality-specific generators and requires text-paired data for training. Recent diffusion- and flow-based any-to-any extensions take a different direction but still rely on text-aligned embeddings, fully-paired training, or matched-dimensionality deterministic mappings. $\texttt{MUNI}$ rests on two complementary contributions, one architectural and one in the training objective. First, we extend latent diffusion to multimodal any-to-any generation *end-to-end*: instead of the standard two-stage recipe that precomputes a frozen latent space and then fits a prior over it, $\texttt{MUNI}$ jointly trains modality-specific encoders, expressive decoders, and a single shared flow-based prior under one objective. Second, we identify that the standard aggregation rules of multimodal variational inference are insufficient once coupled with a learned prior and expressive decoders. A suitable shared latent must simultaneously satisfy *coherence* across generated modalities, *predictive sufficiency* of subset latents, and *minimality* of the latent content. We propose a routed training objective whose structural choices align the latent with these criteria and admit a minimal-sufficiency characterization in the realizable setting. Experiments on PolyMNIST-Quadrant-Labels and a large-scale image-text-audio benchmark show $\texttt{MUNI}$ matching or exceeding the strongest baselines on conditional generation while opening its largest margins on unconditional coherence.