NeurIPS 2026 论文列表

Conference on Neural Information Processing Systems

录用类型

6,437篇论文

按官方录用论文列表统计,可能与会议公布的数字略有出入。

  • Oral
    991.5%
  • Spotlight
    2403.7%
  • Poster
    6,09894.7%

浏览全部论文

主题: 图像生成 · 453 篇论文 · 重置筛选

Transforming Image Editors into Video Editors

Feng Wang, Zijie Li, Ceyuan Yang, Alan Yuille, Peng Wang

展开摘要

Recent image editing systems have achieved impressive semantic understanding, visual fidelity, and instruction-following ability, while video editing remains substantially more difficult and costly. In this paper, we present a simple alternative to end-to-end video editing: instead of training a monolithic video editor, we transform a strong image editor into a video editor through anchor-based generation. Our key insight is that video editing can be decomposed into two subproblems: editing a sparse set of keyframes and propagating those edits across time. Based on this observation, we propose Anchor-based Video Editing (AVE), a two-stage framework in which a powerful image editor first performs composed editing on selected keyframes, and a motion-guided image-to-video diffusion model then generates the final video by treating the edited keyframes as fixed anchors. This design directly inherits the strengths of modern image editors while avoiding expensive end-to-end video editing training. Experiments on IVEBench and VIE-Bench show that AVE achieves strong performance in instruction following, temporal consistency, and content fidelity. Further ablations reveal that final video editing quality is strongly correlated with the quality of the image editor, suggesting that future progress in video editing may come from stronger image editing foundations and lightweight transfer to video.

Poster
Topology-Reinforced Swin Transformer for Medical Image Analysis

Pengfei Gu, Huimin Li, Guangyu Meng, Hao ZHENG, Haoteng Tang, Bin Fu, Danny Z Chen

展开摘要

Topological patterns in medical images, such as connected components and loops, across multiple spatial scales carry critical structural information, from microaneurysm-scale lesions to organ-level boundaries. Despite the success of hierarchical Vision Transformers (e.g., Swin Transformer) in medical image analysis, existing methods lack an explicit architectural scheme to represent and incorporate multi-scale topological structures through the Transformer hierarchy. In this paper, we propose \emph{Topology-Reinforced Swin Transformer (TRiST)}, a new Swin Transformer model family for medical image analysis, which reinforces multi-scale hierarchical topology into the hierarchical Transformer architecture. Instead of treating topology as an auxiliary descriptor or post hoc fusion cues, TRiST takes topology as a native part of representation construction, refinement, and token interaction. First, because topology does not compose hierarchically through pooling or interpolation, we develop a Hierarchical Multi-Scale Topology Representation algorithm that computes 2D persistent homology ($H_0$ and $H_1$ on image patches) at each native scale of Swin Transformer, constructing four topological representations aligned 1-to-1 with the Swin token grid. Second, since the persistence axis has an intrinsic semantic structure (i.e., short-lifetime features mainly capture noise and fine texture, whereas long-lifetime features capture stable anatomical structures), we design a Band-Aware $H_0/H_1$ Residual Refinement module that independently adapts six persistence sub-bands using dedicated gated residual MLPs. Third, to make topology take part in token interaction inside the Transformer, we introduce a Persistence-Band Progressive Attention Bias that injects stage-corresponding topology as an additive key-highlighting prior into shifted-window self-attention. Based on these strategies, we instantiate two task-specific models: Topo-SwinV2-B for classification and Topo-Swin-UNet for segmentation. Both models retain the original Swin-based backbone structure while equipping it with native multi-scale topological features. Experiments on five medical image datasets show consistent improvements over strong Swin-based baselines and competitive performance as existing topology-augmented methods.

Poster
Tool-IQA: Augmenting Image Quality Assessment with Simple Tools

Guanyi Qin, Junjie Zhang, Chunming He, Yibing Fu, Jie Liang, Tianhe Wu, Lei Zhang

展开摘要

Vision-Language Models (VLMs) have been increasingly adopted for Image Quality Assessment (IQA). However, current methods typically employ a static one-shot scoring paradigm, despite the fact that humans assess image quality through dynamic visual inspection, e.g., selectively adjusting views to verify details and subtle artifacts. Specifically, relying solely on a single-pass observation introduces two primary limitations: first, perceiving the image only at a global scale restricts the assessment of finer local details; second, the original intensity distribution of the image may overwhelm the visibility, leading to insufficient inspection of image quality. To address these issues, we propose Tool-IQA, shifting the assessment mechanism from passive scoring to a tool-augmented workflow. In particular, we equip VLMs with simple yet effective view tools: a Magnifier to inspect local details, and a Gamma Corrector to uncover visibility and hidden artifacts. The assessment follows a structured pipeline that consists of an initial observation with rubric notes, a tool-augmented in-depth inspection, and a final quantification for calibrated quality score. Furthermore, to ensure efficient and purposeful tool callings, we introduce a batch-aware training strategy to reward tool interactions that can yield positive contributions rather than simply encouraging usage. Experiments on a variety of IQA benchmarks demonstrate that, with effective tool calling and calibrated assessment, our proposed Tool-IQA significantly outperforms existing state-of-the-art models, e.g., it achieves a PLCC of 0.854 on the challenging CLIVE dataset. The code and models will be released.

Poster
Tokenizer-Generator Coupling in Medical Image Generation

Liam Chalcroft

展开摘要

Latent medical image generators usually treat the tokenizer as fixed preprocessing. We test whether this separation is valid in a controlled ChestMNIST study at 64×64, crossing discrete tokenizers, generator families, and sampler settings under a shared latent grid, with continuous-latent reference cells. The results show that tokenizer, generator, and sampler cannot be ranked independently. LFQ is the strongest default discrete tokenizer in the matched VQ/LFQ/FSQ grid, but generator rankings change with quantizer family and categorical rate. On LFQ-1024, retuning D3PM and SEDD moves them from default FID-192 0.44/0.41 to 0.09/0.11 at lower NFE, approaching the strongest continuous references. Reconstruction quality is not a reliable selection criterion: the highest-PSNR tokenizers are not the best generation substrates, even when each tokenizer is paired with its best observed generator. We interpret these results as a rate-distortion-modelability tradeoff, where modelability is conditional on the generator, sampler, and inference budget. The study covers 54 discrete tokenizer-generator cells and 16 continuous reference cells, and its scope is deliberately limited: low resolution, one training seed, unconditional generation, and non-clinical FID-based evaluation.

Poster
TokenRepel: Generating Diverse Image Sets Without Sacrificing Quality

Qingtao Yu, Zhen Wang, Ning Lai, Boyang Hu, Hongdong Li, Dylan Campbell

展开摘要

We present an inference-time approach for enhancing the visual diversity of image sets generated by text-to-image (T2I) models, while preserving, or even improving, the average image quality. Our method leverages the intrinsic geometry of hidden latent representations in pretrained models to diversify a batch of images generated under the same prompt. First, we introduce a token repulsion mechanism to encourage diversity by increasing the angle between the tokens of hidden features across different samples. This is achieved via a negative Riemannian gradient step defined over a distribution on the unit hypersphere. Second, to preserve the quality and prompt adherence of the output images, we encourage the updates to remain within the high-density region learned by the generative model. Third, we extend this constraint to the output of each intermediate layer, enabling more fine-grained iterative guidance. We evaluate our method on three representative large-scale pretrained T2I models: Flux1.dev (flow matching), SDXL (diffusion), and Flux2.Klein (few-step distilled flow matching). Experimental results demonstrate substantial improvements in visual diversity under identical prompts, while maintaining averaged individual sample fidelity. Our approach is simple, effective, and broadly applicable. It requires no external models to guide the generation process and introduces only modest additional computation overhead during the early stages of sampling.

Poster
Token by Token, Compromised: Backdoor Vulnerabilities in Unified Autoregressive Models

Tobias Braun, Jonas Grebe, Hossein Shakibania, Anna Rohrbach, Marcus Rohrbach

展开摘要

Unified autoregressive models (UAMs) are transformer models that generate text as well as image tokens within a single autoregressive pass. Shared parameters and a multimodal vocabulary simplify the training pipeline and facilitate flexible multimodal generation, yet might introduce new vulnerabilities. In particular, we are the first to show that this unified architecture enables multimodal backdoor attacks, where a trigger can propagate malicious effects across multiple output modalities. Specifically, we present the Token by Token Backdoor Attack (ToBAC), the first backdoor attack targeting UAMs, exploring both data-based and model-based poisoning strategies. We demonstrate that innocuous characters or even common words can be transformed into triggers that elicit harmful behavior in autoregressive image generation. ToBAC can jointly manipulate visual outputs and accompanying text, increasing the perceived authenticity of fabricated content. With model access, ToBAC enables attacks on the unified Liquid model in which a subtle word (e.g., ``cool'') induces modality-aligned brand promotion or ideological influence in 55% of generations. Without model access, ToBAC can be induced through data poisoning, achieving an average success rate of 63.1% against JanusPro.

Poster
TimeTok: Granularity-Controllable Time-Series Generation via Hierarchical Tokenization

Seokhyun Lee, Jaeho Kim, Changjun Oh, Mihaela van der Schaar, Changhee Lee

展开摘要

Time-series data are inherently multiscale, spanning diverse temporal granularities from coarse trends to fine-scale dynamics. However, existing time-series generative models provide limited control over the temporal granularity of both inputs and outputs, restricting their ability to condition on user-provided coarse sketches and generate samples at a desired target granularity. To address this, we introduce TimeTok, a unified framework for Granularity-Controllable Time-Series Generation (GC-TSG), which generates time series at $any$ target granularity from $any$ coarser input (e.g., rough sketches) or without conditioning. At the core of TimeTok is a hierarchical tokenization strategy that maps time series into an ordered sequence of tokens, from coarse to fine temporal granularity. Our autoregressive generation process operates across these granularity levels, producing token blocks that are decoded back into continuous time series. This design naturally enables GC-TSG within a single framework, where controlling the number of token blocks provides explicit control over output detail. Experiments show that TimeTok excels at GC-TSG tasks while achieving state-of-the-art performance in standard generation. Furthermore, we showcase TimeTok's potential as a foundational tokenizer by training on multiple datasets with heterogeneous temporal granularities, verifying strong transferability that consistently outperforms models trained on individual datasets. To our knowledge, this is the first unified framework that covers the full generative spectrum for time series, offering a valuable foundation for models that benefit from diverse temporal granularities.

Poster
Thinking in Pictures: A Systematic Benchmark for Reasoning-driven Image Generation

Yutong Liu, Nan Huang, Xu Cao, James Rehg

展开摘要

Recent advancements in world models and unified generative models (UGMs) have achieved unprecedented results in visual perception and synthesis. However, these models primarily rely on surface-level alignment, leaving the capacity for high-level visual reasoning underexplored. True visual generative intelligence demands "Reasoning-to-Generation", an ability to infer latent rules from visual inputs and manifest solutions through precise, logically constrained visual outcomes. We introduce RIG-Bench, a novel comprehensive benchmark that systematically evaluates Reasoning-driven Image Generation (RIG) across four cognitively demanding domains: Concept-based, Transformation-based, Pattern & Structure, and Scenario-based. Featuring 2000 curated samples, RIG-Bench serves as a rigorous stress test for RIG. Our extensive evaluations of state-of-the-art UGMs and image/video generation models reveal a significant reasoning-generation gap, wherein models frequently produce locally plausible but globally illogical outputs. RIG-Bench provides a vital diagnostic framework to guide the development of next-generation, logically grounded world models.

Poster
Thinking in Boxes: 3D Editing in Real Images Made Easy

Pradhaan Bhat, Naveen Chandra R, Rishubh Parihar, Vaibhav Vavilala, Venkatesh Babu Radhakrishnan, David Forsyth, Anand Bhattad

展开摘要

Text and 2D-conditioning interfaces provide weak, ambiguous control over spatial transformations in image editing -- particularly under large object motions and camera changes. Prior work has used 3D primitives such as boxes, but only as loose conditioning signals indicating approximate object location rather than specifying the transformation. We instead use 3D boxes as structured specifications: the user provides the input and output boxes of the edit, casting editing as a well-posed geometry problem. This ``thinking in boxes'' interface, where each box face is color-coded to convey 3D orientation, gives precise control over translation, rotation, scaling, and viewpoint changes in real images while preserving scene and object identity, and recovering previously unseen object regions. To ground transformations in scene appearance, we introduce a depth-aligned planar floor as a global reference frame, shaded with depth-aware cues. Conditioned on this structure, an image generator produces consistent results under large transformations. Trained in two stages -- on synthetic multi-object scenes and a small set of real-world videos from Objectron -- the system generalizes to complex, in-the-wild real images. Our method operates directly on real photographs and substantially outperforms recent state-of-the-art methods on large 3D edits.

Poster
The road reaches every place, the short cut only one: Self-Adversarial Shortcut Mitigation for AI-Generated Image Detection

Haifeng Zhang, Qinghui He, Xiuli Bi, Bo Liu, Chi-man Pun, Bin Xiao

展开摘要

With the rapid advancement of generative models, AI-generated images (AIGIs) have become increasingly realistic, posing new challenges for reliable detection. In this work, we revisit the root causes of poor generalization in AIGI detectors from the perspective of shortcut learning. We find that detectors often rely on spurious semantic cues or a single prominent artifact, causing the feature space to collapse toward low diversity and severely limiting generalization. To characterize this issue, we propose the Generative Artifact Manifold Clustering (GAMC) hypothesis, which shows that although generative artifacts are multi-dimensional, different generators occupy distinct distributions along these dimensions, making detectors that rely on local artifact cues inherently fragile. To address this, we shift AIGI detection from “single-cue reliance” to “multi-dimensional discrimination” and introduce the Semantic–Artifact Self-Adversarial Feature Learning (SA-AFL) framework. SA-AFL progressively disentangles semantics from artifacts and employs a self-adversarial mechanism to balance learning across artifact dimensions, enabling the model to retain richer and more shared generative features. As a result, SA-AFL reduces shortcut reliance and learns more transferable evidence for cross-generator detection. Comprehensive experiments on images from 23 generative models show that SA-AFL improves ACC by 6.84\% and mAP by 8.25\% over state-of-the-art methods.

Poster
The limbic navigation system as a hierarchical RNN

Zilong Ji, Huiwen Zhang, Krishna Gorantla, Neil Burgess

展开摘要

Path-integration-trained recurrent neural networks (RNNs) can reproduce grid-like and head-direction-like representations, but most existing models rely on low-dimensional velocity inputs and do not capture the hierarchical organisation of the brain's self-localisation circuit. We introduce a hierarchical recurrent neural network (HRNN) that separately processes angular velocity and linear speed to perform simultaneous angular and positional path integration. Trained on these tasks, the HRNN generalises to longer timescales than seen during training and develops neural response properties resembling all the key cell types: angular velocity cells, head direction cells, speed cells, conjunctive and pure grid cells. The learned circuit also recovers key motifs of the navigation system, including attractor dynamics and asymmetric connectivity patterns. Perturbation analyses reveal functional information flow across the hierarchy, consistent with experimental observations. Finally, introducing theta-paced mutual inhibition between two learned angular-velocity subpopulations enables the HRNN to reproduce the bidirectional theta sweeps observed in empirical data. These results establish hierarchical task-driven RNNs as a biologically interpretable framework for linking neural representations, circuit motifs, and population dynamics in spatial navigation, while enabling targeted in silico perturbations and the generation of experimentally testable predictions.

Poster
The Sharp Directions Are Against You: Curvature Analysis of Activation Steering

Seyedarmin Azizi, Arya Fayyazi, Parsa Razmara, Erfan Baghaei Potraghloo, Souvik Kundu, Massoud Pedram

展开摘要

Activation steering adds a vector to a language model's internal representations at inference time. It is a lightweight alternative to fine-tuning for behavioral control. The standard construction, _contrastive activation addition_ (CAA), is fragile, as on many inputs it shifts behavior in the wrong direction. To explain this fragility, in this paper we first study the geometry of the steering vector. Specifically, we introduce **steering Hessian**, _the matrix of second order derivative of the model's behavioral loss with respect to the steering vector_. It captures the output behavior response sensitivity of the model under small perturbations of the steering vector along each direction. Its top eigenvectors are _sharp directions_: tiny perturbations along them can cause large, erratic, input-dependent behavioral swings. On the other hand, bottom eigenvectors are _flat directions_: behavior is robust along them. We identify that removing the sharp component of a steering vector approximately preserves its direction and magnitude (cosine $> 0.974$, norm reduction $< 3\%$ for typical settings) while reducing the vector's directional curvature by up to 12$\times$ (median 4$\times$ across 36 conditions). We evaluate on three model families (Qwen2.5-7B, Llama-3.1-8B, Mistral-7B), with four behavioral tasks, and 36 token-level conditions. Steering along sharp directions reverses the intended behavior in every condition tested, with anti-steer rates of 53--100\%. Sharp directions account for only 1--5\% of the CAA vector's squared norm. However, they drive a disproportionate share of the gap between the steered and unsteered next-token distributions during autoregressive generation. We term this one-line correction as _sharp removal_; it outperforms standard CAA in open-ended generation across all 25 conditions tested. A jailbreaking experiment further shows that sharp directions act as _noise_ rather than signal: they disrupt coherent behavioral control regardless of steering polarity.

Poster
The Future of Facts: Tracing the Factual Generation-Verification Gap

Tim R. Davidson, Anja Surina, Caglar Gulcehre

展开摘要

Language models are becoming the default interface to factual knowledge, yet they often verify outputs more reliably than they generate them. This generation-verification gap (GV-gap) underlies many recent advances in self-improvement and reasoning, but its dynamics on factual knowledge specifically remain poorly understood. We focus on the training mechanisms underlying _factual_ GV-gaps, distinguishing them from their computational and aesthetic counterparts. We trace generation and verification capabilities through three training phases (acquisition, continual learning, and updating) across four open-source model families at two scales each. Three findings recur across models: (i) verification is consistently learned before generation; (ii) verification is more robust to continual learning than generation; and (iii) factual updates can leave models in a _multi-verse_ state, simultaneously verifying both old and new answers as correct. Natural experiments on frontier models reproduce these dynamics at scale and reveal residual verification biases on well-covered facts.

Poster
The Fault in Our Metrics: Revisiting Generative Model Evaluation with Chamfer Distance

Chirag Vashist, Vaibhav Santhosh, Tristan Engst, Yanshu Zhang, Ke Li

展开摘要

Reliable evaluation is essential for progress in image generation, yet widely used metrics rely on assumptions that are misaligned with the geometry of real data. We revisit two dominant families of metrics: Fréchet-based metrics such as FID, and precision/recall-style metrics based on KNN balls. We show that FID reduces complex feature distributions to a Gaussian moment summary, making it blind to differences beyond mean and covariance. We further show that KNN-ball metrics construct inflated isotropic support estimates in high-dimensional feature spaces, causing binary membership queries to accept off-manifold samples and making recall unstable under standard finite-sample evaluations. We propose Chamfer distance as a simple alternative: instead of constructing inflated support estimates, it directly measures cross-set nearest-neighbor distances between real and generated samples. The resulting one-sided distances provide interpretable signals for fidelity and coverage, while reducing sensitivity to the neighborhood hyperparameter and remaining computationally efficient.

Poster
Text-Vision Co-Instructed Image Editing

Chenxi Xie, Yuhui Wu, Qiaosi Yi, Lei Zhang

展开摘要

Existing image editing methods can be generally categorized into textual instruction-based and visual prompt-based ones. Textual instructions are semantically expressive, but are limited by the coarse granularity of spatial control of the editing results. In contrast, visual prompts such as drag and point can provide precise spatial guidance, but are limited by the inherent ambiguity in semantic intent. To unify the strength of textual and visual prompts, we present Text-Vision Co-Instructed Image Editing, which jointly models textual instructions as semantic intent and sparse visual instructions as spatial guidance, aiming to achieve precise and intent-faithful image manipulation. To this end, we first construct a textual-visual instruction paired dataset with more than 23K samples derived from dynamic videos, enabling aligned supervision for cross-modal instruction. We then propose TV-Edit, a Textual-Visual instruction unified Editing framework to contextualize drag or point-based visual instructions with image-text semantics and lift them into semantic-aware control representations for pretrained editing backbones. By integrating semantic intent and spatial constraints, TV-Edit leads to more precise spatial control, less instruction ambiguity, and stronger structural consistency than text-only or drag-based alternatives. Finally, we establish TV-Edit-Bench, a deliberately designed benchmark to evaluate semantic faithfulness, spatial alignment, and visual consistency with ground-truth references and controlled textual–visual variations for reliable assessment. Our experiments across multiple editing backbones demonstrate that TV-Edit consistently yields more precise and intent-faithful edits, significantly outperforming state-of-the-art instruction-based and drag-based baselines. Data, model, and codes will be released.

Poster
Tethered Predictive-Inertial Proposals with Objective Verification for Diffusion-Prior Inverse Problems

Minwoo Kim, Seunghyeok Shin, Dabin Kim, Hongki Lim

展开摘要

Training-free diffusion priors are powerful for inverse problems, but measurement guidance during reverse sampling is local: aggressive updates can improve immediate data fit while disrupting later denoising. We introduce a tethered predictive-inertial correction rule that separates proposal generation from acceptance. At each corrected step, the denoiser prediction anchors a frozen clean-space objective combining measurement fit with a noise-level-dependent tether. Heavy-ball dynamics with diffusion-scale predictive smoothing generate clean-state candidates; a separate verifier evaluates a finite dyadic set using the original unsmoothed objective, with the denoiser prediction retained as fallback. The accepted clean state is re-noised to continue sampling. The rule applies to pixel and latent diffusion with differentiable measurement operators, requires no retraining, and adds no denoiser calls inside the correction loop. We analyze when smoothing is inactive, how it changes nonlinear or decoder-composed proposal landscapes, and how objective verification yields local nonincrease, scale robustness, and displacement control. Across natural-image and accelerated MRI benchmarks, the method achieves competitive reconstruction quality with favorable speed--quality trade--offs, often reducing runtime relative to optimization-heavy diffusion solvers. On fastMRI knee reconstruction, it attains the strongest PSNR among compared methods at both acceleration factors.

Poster
TerraVis: Towards Evaluation of World-Grounded Visual Consistency in Text-to-Image Generation via MLLM Workflows

Shuai Fu, Jing Gu, Yunxiang Liu, Zicheng Duan, Gengze Zhou, Qi Wu

展开摘要

Recent text-to-image models have made substantial progress in realism, aesthetics, and prompt-image alignment. Yet visually appealing images can still violate real-world plausibility, exhibiting malformed object structures, impossible anatomy, physically implausible interactions, or impossible spatial relationships. These failures are not well captured by existing quality, aesthetics, preference, or alignment metrics. To address this gap, we introduce __TerraVis__, a framework for evaluating __world-grounded visual consistency__ in generated images. TerraVis defines a structured taxonomy of world-consistency violations covering object-, interaction-, and scene-level failures, and evaluates images through a multi-stage workflow. Specifically, TerraVis uses an MLLM to first perform eligibility checking, determining whether an image is suitable for world-consistency evaluation. It then conducts taxonomy-guided violation detection over fine-grained violation types and classifies detected violations as minor or severe to derive an overall world-consistency score. Across diverse open-source and proprietary text-to-image models on two widely used benchmarks, TerraVis shows the strongest correlation with human judgments of world consistency among the evaluated metrics. Our results further reveal that models with high quality, aesthetics, preference or alignment scores can still exhibit frequent world-consistency failures. TerraVis therefore provides a complementary evaluation perspective, enabling fine-grained diagnosis of generated images and model comparison beyond existing evaluation dimensions.

Poster
Tempered Guided Diffusion

Andreas Makris, Paul Fearnhead, Christopher Nemeth

展开摘要

Training-free conditional diffusion provides a flexible alternative to task-specific conditional model training, but existing samplers often allocate computation inefficiently: independent guided trajectories can vary widely in quality, and additional function evaluations along a single trajectory may not recover from poor early decisions. We propose **Tempered Guided Diffusion (TGD)**, an annealed sequential Monte Carlo framework for training-free conditional sampling with diffusion priors. TGD targets tempered posterior distributions over the clean signal, using noisy diffusion states only as auxiliary variables for proposing reconstructions and propagating particles. Particles are reweighted by incremental likelihood ratios, resampled, and propagated across noise levels, concentrating computation on trajectories plausible under both the prior and observation. Under idealized exact-reconstruction assumptions, full TGD yields a consistent particle approximation to the posterior as the number of particles grows. For expensive reconstruction tasks, **Accelerated TGD (A-TGD)** retains early particle exploration but prunes to a single high-likelihood trajectory partway through sampling. Experiments on a controlled two-dimensional inverse problem and image inverse problems show improved posterior approximation and favorable wall-clock speed-quality tradeoffs over independent multi-trajectory baselines.

Poster
Temperature-Regulated Stochastic Sampling for Diffusion-Based High-Quality Molecular Generation

Yuyan Ni, Haoming Kong, Bo Qiang, Yanjing Li, Xin Hong, Shikun Feng, Wen Yan, Yanyan Lan

展开摘要

Despite the strong performance of diffusion models in molecular generation, the sampling process itself remains largely understudied, with most existing methods adopt off-the-shelf sampling strategies developed for natural images. Yet unlike natural images, molecular distributions are governed by physical laws and are sharply concentrated, making them particularly challenging for standard samplers, which frequently produce invalid or unphysical structures. In this work, we revisit diffusion sampling from a unified stochastic differential equation (SDE) perspective and introduce a general framework parameterized by two interpretable controls: \emph{stochasticity} and \emph{temperature}. Our theoretical analysis reveals that stochasticity accelerates the decay of sampling error, while temperature directly controls distribution sharpness, enabling concentration on physically plausible configurations. Building on these insights, we develop \textsc{TReaSSure} (Temperature-Regulated Stochastic Sampling), a lightweight, training-free strategy that combines stochasticity scheduling with temperature annealing to better capture the sharply concentrated distributions of molecular data. Extensive experiments on small molecule generation, protein structure prediction, and protein design demonstrate that \textsc{TReaSSure} consistently improves generation quality and produces more physically valid structures. Empirical analyses further corroborate our theoretical findings. The method harnesses pretrained models without retraining, underscoring its generality and practical value across diverse molecular domains.

Poster
TaxaAdapter: Scaling Fine-grained Species Image Generation To the Tree of Life

Mridul Khurana, Amin Karimi Monsefi, Justin Lee, Medha Sawhney, David Carlyn, Julia Chae, Jianyang Gu, Rajiv Ramnath, Sara Beery, Wei-Lun (Harry) Chao, Anuj Karpatne, Cheng Zhang

展开摘要

Accurately generating images across the Tree of Life is difficult: there are over 10M distinct species on Earth, many of which differ only by subtle visual traits. Despite the remarkable progress in text-to-image synthesis, existing models often fail to capture the fine-grained visual cues that define species identity, even when their outputs appear photo-realistic. To this end, we propose TaxaAdapter, a simple and lightweight adapter that incorporates the taxonomic embeddings of Vision Taxonomy Models (VTMs) such as BioCLIP to perform scalable fine-grained species generation over the entire Tree of Life. TaxaAdapter injects VTM embeddings using taxonomy-text dual conditioning into a frozen text-to-image diffusion model, improving species-level fidelity while preserving flexible text control over attributes such as pose, style, and background. Extensive experiments demonstrate that TaxaAdapter consistently improves morphology fidelity and species-identity accuracy over strong baselines. To better evaluate these improvements, we also introduce a multimodal Large Language Model-based metric that summarizes trait-level descriptions from generated and real images, providing a more interpretable measure of morphological consistency. Beyond showing improvements over standard benchmarking experiments, we observe that TaxaAdapter exhibits strong generalization capabilities in open-world settings, enabling species synthesis in challenging regimes such as few-shot species with only a handful of training images and even species unseen during training. Overall, our results highlight that VTMs are a key ingredient for scalable, fine-grained species generation.

Poster