NeurIPS 2025 论文列表

Even in low dimensions, sampling from multi-modal distributions is challenging. We provide the first sampling algorithm for a broad class of distributions --- including all Gaussian mixtures --- with a query complexity that is polynomial in the parameters governing multi-modality, assuming fixed dimension. Our sampling algorithm simulates a time-reversed diffusion process, using a self-normalized Monte Carlo estimator of the intermediate score functions. Unlike previous works, it avoids metastability, requires no prior knowledge of the mode locations, and relaxes the well-known log-smoothness assumption which excluded general Gaussian mixtures so far.

Real-world scenes, such as those in ScanNet, are difficult to capture, with highly limited data available. Generating realistic scenes with varied object poses remains an open and challenging task. In this work, we propose FactoredScenes, a framework that synthesizes realistic 3D scenes by leveraging the underlying structure of rooms while learning the variation of object poses from lived-in scenes. We introduce a factored representation that decomposes scenes into hierarchically organized concepts of room programs and object poses. To encode structure, FactoredScenes learns a library of functions capturing reusable layout patterns from which scenes are drawn, then uses large language models to generate high-level programs, regularized by the learned library. To represent scene variations, FactoredScenes learns a program-conditioned model to hierarchically predict object poses, and retrieves and places 3D objects in a scene. We show that FactoredScenes generates realistic, real-world rooms that are difficult to distinguish from real ScanNet scenes.

Training multi-modal large language models (MLLMs) that align with human intentions is a long-term challenge. Traditional score-only reward models for alignment suffer from low accuracy, weak generalization, and poor interpretability, blocking the progress of alignment methods, \textit{e.g.,} reinforcement learning from human feedback (RLHF). Generative reward models (GRMs) leverage MLLMs' intrinsic reasoning capabilities to discriminate pair-wise responses, but their pair-wise paradigm makes it hard to generalize to learnable rewards. We introduce Generative RLHF-V, a novel alignment framework that integrates GRMs with multi-modal RLHF. We propose a two-stage pipeline: \textbf{multi-modal generative reward modeling from RL}, where RL guides GRMs to actively capture human intention, then predict the correct pair-wise scores; and \textbf{RL optimization from grouped comparison}, which enhances multi-modal RL scoring precision by grouped responses comparison. Experimental results demonstrate that, besides out-of-distribution generalization of RM discrimination, our framework improves 4 MLLMs' performance across 7 benchmarks by 18.1\%, while the baseline RLHF is only 5.3\%. We further validate that Generative RLHF-V achieves a near-linear improvement with an increasing number of candidate responses.

Simulating society with large language models (LLMs), we argue, requires more than generating plausible behavior; it demands cognitively grounded reasoning that is structured, revisable, and traceable. LLM-based agents are increasingly used to emulate individual and group behavior, primarily through prompting and supervised fine-tuning. Yet current simulations remain grounded in a behaviorist “demographics in, behavior out” paradigm, focusing on surface-level plausibility. As a result, they often lack internal coherence, causal reasoning, and belief traceability—making them unreliable for modeling how people reason, deliberate, and respond to interventions. To address this, we present a conceptual modeling paradigm, Generative Minds (GenMinds), which draws from cognitive science to support structured belief representations in generative agents. To evaluate such agents, we introduce the RECAP (REconstructing CAusal Paths) framework, a benchmark designed to assess reasoning fidelity via causal traceability, demographic grounding, and intervention consistency. These contributions advance a broader shift: from surface-level mimicry to generative agents that simulate thought—not just language—for social simulations.

Deep neural networks trained to predict neural activity from visual input and behaviour have shown great potential to serve as digital twins of the visual cortex. Per-neuron embeddings derived from these models could potentially be used to map the functional landscape or identify cell types. However, state-of-the-art predictive models of mouse V1 do not generate functional embeddings that exhibit clear clustering patterns which would correspond to cell types. This raises the question whether the lack of clustered structure is due to limitations of current models or a true feature of the functional organization of mouse V1. In this work, we introduce DECEMber -- Deep Embedding Clustering via Expectation Maximization-based refinement -- an explicit inductive bias into predictive models that enhances clustering by adding an auxiliary $t$-distribution-inspired loss function that enforces structured organization among per-neuron embeddings. We jointly optimize both neuronal feature embeddings and clustering parameters, updating cluster centers and scale matrices using the EM-algorithm. We demonstrate that these modifications improve cluster consistency while preserving high predictive performance and surpassing standard clustering methods in terms of stability. Moreover, DECEMber generalizes well across species (mice, primates) and visual areas (retina, V1, V4). The code is available at https://github.com/Nisone2000/DECEMber, https://github.com/ecker-lab/cnn-training.

Dataset distillation aims to synthesize a small dataset from a large dataset, enabling the model trained on it to perform well on the original dataset. With the blooming of large language models and multimodal large language models, the importance of multimodal datasets, particularly image-text datasets, has grown significantly. However, existing multimodal dataset distillation methods are constrained by the Matching Training Trajectories algorithm, which significantly increases the computing resource requirement, and takes days to process the distillation. In this work, we introduce EDGE, a generative distillation method for efficient multimodal dataset distillation. Specifically, we identify two key challenges of distilling multimodal datasets with generative models: 1) The lack of correlation between generated images and captions. 2) The lack of diversity among generated samples. To address the aforementioned issues, we propose a novel generative model training workflow with a bi-directional contrastive loss and a diversity loss. Furthermore, we propose a caption synthesis strategy to further improve text-to-image retrieval performance by introducing more text information. Our method is evaluated on Flickr30K, COCO, and CC3M datasets, demonstrating superior performance and efficiency compared to existing approaches. Notably, our method achieves results 18$\times$ faster than the state-of-the-art method. Our code will be made public at https://github.com/ichbill/EDGE.

Oligonucleotide therapeutics offer great potential to address previously undruggable targets and enable personalized medicine. However, their progress is often hindered by insufficient safety and efficacy profiles. Predictive modeling and machine learning could significantly accelerate oligonucleotide drug discovery by identifying suboptimal compounds early on, but their application in this area lags behind other modalities. A key obstacle to the adoption of machine learning in the field is the scarcity of readily accessible and standardized datasets for model development, as data are often scattered across diverse experiments with inconsistent molecular representations. To overcome this challenge, we introduce OligoGym, a curated collection of standardized, machine learning-ready datasets encompassing various oligonucleotide therapeutic modalities and endpoints. We used OligoGym to benchmark diverse classical and deep learning methods, establishing performance baselines for each dataset across different featurization techniques, model configurations, and splitting strategies. Our work represents a crucial first step in creating a more unified framework for oligonucleotide therapeutic dataset generation and model training.

Discrete diffusion models are a class of generative models that construct sequences by progressively denoising samples from a categorical noise distribution. Beyond their rapidly growing ability to generate coherent natural language, these models present a new and important opportunity to enforce sequence-level constraints, a capability that current autoregressive models cannot natively provide. This paper capitalizes on this opportunity by introducing $\textit{Constrained Discrete Diffusion}$ (CDD), a novel integration of differentiable constraint optimization within the diffusion process to ensure adherence to constraints, logic rules, or safety requirements for generated sequences. Unlike conventional text generators that often rely on post-hoc filtering or model retraining for controllable generation, CDD directly imposes constraints into the discrete diffusion sampling process, resulting in a training-free and effective approach. Experiments in toxicity-controlled text generation, property-constrained molecule design, and instruction-constrained text completion demonstrate that CDD achieves $\textit{zero constraint violations}$ in a diverse array of tasks while preserving fluency, novelty, and coherence, and outperforming autoregressive and existing discrete diffusion approaches.

We contribute to the growing body of knowledge on more powerful and adaptive stepsizes for convex optimization, empowered by local curvature information. We do not go the route of fully-fledged second-order methods, which require the expensive computation of the Hessian. Instead, our key observation is that, for some problems (e.g., when minimizing the sum of squares of absolutely convex functions), local curvature information is readily available, and can be used to obtain surprisingly powerful matrix-valued stepsizes, and meaningful theory. In particular, we develop three new methods — LCD1, LCD2, and LCD3 — where the abbreviation stands for local curvature descent. While LCD1 generalizes gradient descent with fixed stepsize, LCD2 generalizes gradient descent with Polyak stepsize. Our methods enhance these classical gradient descent baselines with local curvature information, and our theory recovers the known rates in the special case when no curvature information is used. Our last method, LCD3, is a variable-metric version of LCD2; this feature leads to a closed-form expression for the iterates. Our empirical results are encouraging and show that the local curvature descent improves upon gradient descent.

Training language models on long sequence data is a demanding requirement for enhancing the model's capability on complex tasks, e.g., long-chain reasoning. However, as the sequence length scales up, the memory cost for storing activation values becomes huge during the Backpropagation (BP) process, even with the application of gradient checkpointing technique. To tackle this challenge, we propose a *memory-efficient* and *exact* BP method called **StreamBP**, which performs a linear decomposition of the chain rule along the sequence dimension in a layer-wise manner, significantly reducing the memory cost of activation values and logits. The proposed method is applicable to common objectives such as SFT, GRPO, and DPO. From an implementation perspective, StreamBP achieves less computational FLOPs and faster BP speed by leveraging the causal structure of the language model. Compared to gradient checkpointing, StreamBP scales up the maximum sequence length of BP by $2.8-5.5 \times$ larger, while using comparable or even less BP time. Note that StreamBP's sequence length scaling ability can be directly transferred to batch size scaling for accelerating training. We further develop a communication-efficient distributed StreamBP to effectively support multi-GPU training and broaden its applicability. Our code can be easily integrated into the training pipeline of any transformer models and is available at https://github.com/Ledzy/StreamBP.

Graph anomaly detection (GAD) is widely prevalent in scenarios such as financial fraud detection, anti-money laundering, and social bot detection. However, structural distribution shifts are commonly observed in real-world GAD data due to selection bias, resulting in reduced homophily. Existing GAD methods tend to rely on homophilic shortcuts when trained on high-homophily structures, limiting their ability to generalize well to data with low homophily under structural distribution shifts. In this study, we propose to handle structural distribution shifts by generating novel environments characterized by diverse homophilic structures and utilizing invariant patterns, i.e., features and structures with the capability of stable prediction across structural distribution shifts, which face two challenges: (1) How to discover invariant patterns from entangled features and structures, as structures are sensitive to varying homophilic distributions. (2) How to systematically construct new environments with diverse homophilic structures. To address these challenges, we propose the Ego-Neighborhood Disentangled Encoder with Homophily-aware Environment Mixup (HEM), which effectively handles structural distribution shifts in GAD by discovering invariant patterns. Specifically, we first propose an ego-neighborhood disentangled encoder to decouple the learning of feature embeddings and structural embeddings, which facilitates subsequent improvements in the invariance of structural embeddings for prediction. Next, we introduce a homophily-aware environment mixup that dynamically adjusts edge weights through adversarial learning, effectively generating environments with diverse structural distributions. Finally, we iteratively train the classifier and environment mixup via adversarial training, simultaneously improving the diversity of constructed environments and discovering invariant patterns under structural distribution shifts. Extensive experiments on real-world datasets demonstrate that our method outperforms existing baselines and achieves state-of-the-art performance under structural distribution shift conditions.

Graph Neural Networks (GNNs) have demonstrated strong performance across tasks such as node classification, link prediction, and graph classification, but remain vulnerable to backdoor attacks that implant imperceptible triggers during training to control predictions. While node-level attacks exploit local message passing, graph-level attacks face the harder challenge of manipulating global representations while maintaining stealth. We identify two main sources of anomaly in existing graph classification backdoor methods: structural deviation from rare subgraph triggers and semantic deviation caused by label flipping, both of which make poisoned graphs easily detectable by anomaly detection models. To address this, we propose DPSBA, a clean-label backdoor framework that learns in-distribution triggers via adversarial training guided by anomaly-aware discriminators. DPSBA effectively suppresses both structural and semantic anomalies, achieving high attack success while significantly improving stealth. Extensive experiments on real-world datasets validate that DPSBA achieves a superior balance between effectiveness and detectability compared to state-of-the-art baselines. The code is available at https://github.com/TheCoderOfs/DPSBA.

We study the problem of differentially private second moment estimation and present a new algorithm that achieve strong privacy-utility trade-offs even for worst-case inputs under subsamplability assumptions on the data. We call an input $(m,\alpha,\beta)$-subsamplable if a random subsample of size $m$ (or larger) preserves w.p $\geq 1-\beta$ the spectral structure of the original second moment matrix up to a multiplicative factor of $1\pm \alpha$. Building upon subsamplability, we give a recursive algorithmic framework similar to Kamath et al (2019) that abides zero-Concentrated Differential Privacy (zCDP) while preserving w.h.p the accuracy of the second moment estimation upto an arbitrary factor of $(1\pm\gamma)$. We then show how to apply our algorithm to approximate the second moment matrix of a distribution $\mathcal{D}$, even when a noticeable fraction of the input are outliers.

With the growing size of data and models in Large Recommendation Models, the time required for debugging has become increasingly prohibitive, underscoring the urgent need for effective guidance in parameter configuration. The Scaling Law (SL) offers analogous guidance in the Sequential Language domain, having achieved significant success by predicting model loss when scaling model size. However, the existing guidance from SL for Sequential Recommendation (SR) remains qualitative, which is because quantitative analysis of SL on SR encounters challenges with quality measurement on redundant sequences along with loss-performance discrepancy. In response, we introduce the Performance Law (P-Law) for SR models, which predicts model performance across various settings, intending to provide a quantitative framework for guiding the parameter optimization of future models. Initially, Performance Law utilizes Real Entropy to measure data quality, aiming to remove the low-quality influence of low-entropy redundant sequences. Subsequently, Performance Law investigates a fitting decay term, which facilitated the prediction of the major loss-performance discrepancy phenomena of overfitting, ultimately achieving quantitative performance prediction. Extensive experiment on various datasets demonstrates the effectiveness of Performance Law by displaying exceptional quantitative prediction ability against the original and modified qualitative SL. Additional application experiments on optimal parameter prediction and model expansion potential prediction also demonstrated the broad applicability of the Performance Law. Our code is available at https://github.com/USTC-StarTeam/P-Law.

Text-guided image editing has been allowing users to transform and synthesize images through natural language instructions, offering considerable flexibility. However, most existing image editing models naively attempt to follow all user instructions, even if those instructions are inherently infeasible or contradictory, often resulting in nonsensical output. To address these challenges, we propose a context-aware method for image editing named as CAMILA (Context-Aware Masking for Image Editing with Language Alignment). CAMILA is designed to validate the contextual coherence between instructions and the image, ensuring that only relevant edits are applied to the designated regions while ignoring non-executable instructions. For comprehensive evaluation of this new method, we constructed datasets for both single- and multi-instruction image editing, incorporating the presence of infeasible requests. Our method achieves better performance and higher semantic alignment than state-of-the-art models, demonstrating its effectiveness in handling complex instruction challenges while preserving image integrity.

We study how to fine-tune LLMs using user-edit deployment data consisting of a set of context, an agent's response, and user edits. This deployment data is naturally generated by users in applications such as LLMs-based writing assistants and coding agents. The _natural_ origin of user edits makes it a desired source for adapting and personalizing of LLMs. In this setup, there emerges a unification of various feedback types namely preferences, supervised labels, and cost that are typically studied separately in the literature. In this paper, we initiate the theoretical investigation of learning from user edits. We first derive bounds for learning algorithms that learn from each of these feedback types. We prove that these algorithms have different trade-offs depending upon the user, data distribution, and model class. We then propose a simple ensembling procedure to jointly learn from these feedback types. On two domains from Gao et al. 2024, we show our ensembling procedure outperforms these methods that learn from individual feedback. Further, we show that our proposed procedure can robustly adapt to different user-edit distributions at test time.

Visual personalization is essential in user-facing AI systems such as smart homes and healthcare, where aligning model behavior with user-centric concepts is critical. However, recent large Vision-Language Models (VLMs), despite their broad applicability, remain underexplored in their ability to adapt to individual users. In this paper, we introduce MMPB, the first extensive benchmark for evaluating VLMs on personalization. MMPB comprises 10k image-query pairs and includes 111 personalizable concepts across four categories: humans, animals, objects, and characters, with the human category enriched with preference-grounded queries. We structure personalization into three main task types, each highlighting a different key property of VLMs. Using 23 widely used VLMs including both open- and closed-source models, we evaluate personalization performance via a three-stage protocol: concept injection, multi-turn dialogue, and personalized querying. Our findings indicate that most VLMs (including some closed-source models) struggle with personalization, particularly in maintaining consistency over dialogue, handling user preferences, and adapting to visual cues. Our analysis reveals that the challenges in VLM personalization (such as refusal behaviors and long-context forgetting) highlight substantial room for improvement. By identifying these limitations and offering a scalable benchmark, MMPB offers valuable insights and a solid foundation for future research toward truly personalized multi-modal AI.

Unsupervised anomaly detection of multivariate time series remains challenging in complex nonstationary dynamics, due to the high false-positive rates and limited interpretability. We propose PhysDiff, combining physics-guided decomposition with diffusion-based reconstruction, to address these issues. The physics-guided signal decomposition is introduced to disentangle overlapping dynamics by isolating high frequency oscillations and low frequency trends, which can reduce interference and provide meaningful physical priors. The reconstruction through conditional diffusion modeling captures deviations from learned normal behavior, making anomalies more distinguishable. Notably, PhysDiff introduces an amplitude-sensitive permutation entropy criterion to adaptively determine the optimal decomposition depth, and automatically extract adaptive frequency components used as explicit physics-based constraints for the diffusion process. Furthermore, the proposed conditional diffusion network employs a dual-path conditioning mechanism that integrates high-frequency and low-frequency physical priors, dynamically regulating the denoising process via a novel time frequency energy routing mechanism. By weighting reconstruction errors across frequency bands, our method improves anomaly localization and enhances interpretability. Extensive experiments on five benchmark datasets and two NeurIPS-TS scenarios demonstrate that PhysDiff outperforms 18 state-of-the-art baselines, with average F1-score improvements on both standard and challenging datasets. Experimental results validate the advantages of combining principled signal decomposition with diffusion-based reconstruction for robust, interpretable anomaly detection in complex dynamic systems.

Pathology whole slide image (WSI) analysis is vital for disease diagnosis and understanding. While foundation models (FMs) have driven recent advances, their scalability in pathology remains a key challenge. In particular, vision-language (VL) pathology FMs align visual features with language annotation for downstream tasks, but they rely heavily on large-scale image-text paired data, which is scarce thus limiting generalization. On the other hand, vision-only pathology FMs can leverage abundant unlabeled data via self-supervised learning (SSL). However, current approaches often use the [CLS] token from tile-level ViTs as slide-level input for efficiency (a tile with 224×224 pixels composed of 196 patches with 16×16 pixels). This SSL pretrained [CLS] token lacks alignment with downstream objectives, limiting effectiveness. We find that spatial patch tokens retain a wealth of informative features beneficial for downstream tasks, but utilizing all of them incurs up to 200× higher computation and storage costs compared [CLS] token only (e.g., 196 tokens per ViT$_{224}$). This highlights a fundamental trade-off between efficiency and representational richness to build scalable pathology FMs. To address this, we propose a feature distillation framework via vector-quantization (VQ) that compresses patch tokens into discrete indices and reconstructs them via a decoder, achieving 64× compression (1024 → 16 dimensions) while preserving fidelity. We further introduce a multi-scale VQ (MSVQ) strategy, enhancing both reconstruction and providing SSL supervision for slide-level pretraining. Built upon MSVQ features and supervision signals, we design a progressive convolutional module and a slide-level SSL objective to learn spatially rich representations for downstream WSI tasks. Extensive experiments across multiple datasets demonstrate that our approach achieves state-of-the-art performance, offering a scalable and effective solution for high-performing pathology FMs in WSI analysis.