NeurIPS 2025 Papers

Inspired by the workings of biological brains, humans have designed artificial neural networks (ANNs), sparking profound advancements across various fields. However, the biological brain possesses high plasticity, enabling it to develop simple, efficient, and powerful structures to cope with complex external environments. In contrast, the superior performance of ANNs often relies on meticulously crafted architectures, which can make them vulnerable when handling complex inputs. Moreover, overparameterization often characterizes the most advanced ANNs. This paper explores the path toward building streamlined and plastic ANNs. Firstly, we introduce the Graph Perceptron (GP), which extends the most fundamental ANN, the Multi-Layer Perceptron (MLP). Subsequently, we incorporate a self-assembly mechanism on top of GP called Self-Assembling Graph Perceptron (SAGP). During training, SAGP can autonomously adjust the network's number of neurons and synapses and their connectivity. SAGP achieves comparable or even superior performance with only about 5% of the size of an MLP. We also demonstrate the SAGP's advantages in enhancing model interpretability and feature selection.

We study an extension of contextual stochastic linear optimization (CSLO) that, in contrast to most of the existing literature, involves inequality constraints that depend on uncertain parameters predicted by a machine learning model. To handle the constraint uncertainty, we use contextual uncertainty sets constructed via methods like conformal prediction. Given a contextual uncertainty set method, we introduce the "Smart Predict-then-Optimize with Robust Constraints" (SPO-RC) loss, a feasibility-sensitive adaptation of the SPO loss that measures decision error of predicted objective parameters. We also introduce a convex surrogate, SPO-RC+, and prove Fisher consistency with SPO-RC. To enhance performance, we train on truncated datasets where true constraint parameters lie within the uncertainty sets, and we correct the induced sample selection bias using importance reweighting techniques. Through experiments on fractional knapsack and alloy production problem instances, we demonstrate that SPO-RC+ effectively handles uncertainty in constraints and that combining truncation with importance reweighting can further improve performance.

Large language models are able to exploit in-context learning to access external knowledge beyond their training data through retrieval-augmentation. While promising, its inner workings remain unclear. In this work, we shed light on the mechanism of in-context retrieval augmentation for question answering by viewing a prompt as a composition of informational components. We propose an attribution-based method to identify specialized attention heads, revealing in-context heads that comprehend instructions and retrieve relevant contextual information, and parametric heads that store entities' relational knowledge. To better understand their roles, we extract function vectors and modify their attention weights to show how they can influence the answer generation process. Finally, we leverage the gained insights to trace the sources of knowledge used during inference, paving the way towards more safe and transparent language models.

We propose ***self-diffusion***, a novel framework for solving inverse problems without relying on pretrained generative models. Traditional diffusion-based approaches require training a model on a clean dataset to learn to reverse the forward noising process. This model is then used to sample clean solutions---corresponding to posterior sampling from a Bayesian perspective---that are consistent with the observed data under a specific task. In contrast, self-diffusion introduces a self-contained iterative process that alternates between noising and denoising steps to progressively refine its estimate of the solution. At each step of self-diffusion, noise is added to the current estimate, and a self-denoiser, which is a single untrained convolutional network randomly initialized from scratch, is continuously trained for certain iterations via a data fidelity loss to predict the solution from the noisy estimate. Essentially, self-diffusion exploits the spectral bias of neural networks and modulates it through a scheduled noise process. Without relying on pretrained score functions or external denoisers, this approach still remains adaptive to arbitrary forward operators and noisy observations, making it highly flexible and broadly applicable. We demonstrate the effectiveness of our approach on a variety of linear inverse problems, showing that self-diffusion achieves competitive or superior performance compared to other methods.

One of the principal challenges in building VLM-powered GUI agents is visual grounding—localizing the appropriate screen region for action execution based on both the visual content and the textual plans. Most existing work formulates this as a text-based coordinate generation task. However, these approaches suffer from several limitations: weak spatial-semantic alignment due to lack of explicit spatial supervision; inability to handle ambiguous supervision targets, as single-point predictions penalize valid variations; and a mismatch between the dense nature of screen coordinates and the coarse, patch-level granularity of visual features extracted by models like Vision Transformers. In this paper, we propose **GUI-Actor**, a VLM-based method for coordinate-free GUI grounding. At its core, **GUI-Actor** introduces an attention-based action head that learns to align a dedicated `<ACTOR>` token with all relevant visual patch tokens, enabling the model to propose one or more action regions in a single forward pass. In line with this, we further design a grounding verifier to evaluate and select the most plausible action region from the candidates proposed for action execution. Extensive experiments show that **GUI-Actor** outperforms prior state-of-the-art methods on multiple GUI action grounding benchmarks, with improved generalization to unseen screen resolutions and layouts. Notably, **GUI-Actor-7B** achieves scores of **40.7** with Qwen2-VL and **44.6** with Qwen2.5-VL as backbones, outperforming **UI-TARS-72B (38.1)** on ScreenSpot-Pro, with significantly fewer parameters and training data. Furthermore, by incorporating the verifier, we find that fine-tuning only the newly introduced action head (~100M parameters for 7B model) while keeping the VLM backbone frozen is sufficient to achieve performance comparable to previous state-of-the-art models, highlighting that **GUI-Actor** can endow the underlying VLM with effective grounding capabilities without compromising its general-purpose strengths. Project page: [https://aka.ms/GUI-Actor](https://aka.ms/GUI-Actor)

Real-world image super-resolution (RealSR) aims to enhance the visual quality of in-the-wild images, such as those captured by mobile phones. While existing methods leveraging large generative models demonstrate impressive results, the high computational cost and latency make them impractical for edge deployment. In this paper, we introduce PocketSR, an ultra-lightweight, single-step model that brings generative modeling capabilities to RealSR while maintaining high fidelity. To achieve this, we design LiteED, a highly efficient alternative to the original computationally intensive VAE in SD, reducing parameters by 97.5\% while preserving high-quality encoding and decoding. Additionally, we propose online annealing pruning for the U-Net, which progressively shifts generative priors from heavy modules to lightweight counterparts, ensuring effective knowledge transfer and further optimizing efficiency. To mitigate the loss of prior knowledge during pruning, we incorporate a multi-layer feature distillation loss. Through an in-depth analysis of each design component, we provide valuable insights for future research. PocketSR, with a model size of 146M parameters, processes 4K images in just 0.8 seconds, achieving a remarkable speedup over previous methods. Notably, it delivers performance on par with state-of-the-art single-step and even multi-step RealSR models, making it a highly practical solution for edge-device applications.

3D vector graphics play a crucial role in various applications including 3D shape retrieval, conceptual design, and virtual reality interactions due to their ability to capture essential structural information with minimal representation. While recent approaches have shown promise in generating 3D vector graphics, they often suffer from lengthy processing times and struggle to maintain view consistency. To address these limitations, we propose VC3D (**V**iew**C**raft**3D**), an efficient method that leverages 3D priors to generate 3D vector graphics. Specifically, our approach begins with 3D object analysis, employs a geometric extraction algorithm to fit 3D vector graphics to the underlying structure, and applies view-consistent refinement process to enhance visual quality. Our comprehensive experiments demonstrate that VC3D outperforms previous methods in both qualitative and quantitative evaluations, while significantly reducing computational overhead. The resulting 3D sketches maintain view consistency and effectively capture the essential characteristics of the original objects.

The reasoning capabilities of large language models (LLMs) have advanced rapidly, particularly following the release of DeepSeek-R1, which has inspired a surge of research into data quality and reinforcement learning (RL) algorithms. Despite the pivotal role diversity plays in RL, its influence on LLM reasoning remains largely underexplored. To bridge this gap, this work presents a systematic investigation into the impact of diversity in RL-based training for LLM reasoning, and proposes a novel diversity-aware policy optimization method. Across evaluations on 12 LLMs, we observe a strong positive correlation between the solution diversity and potential@k (a novel metric quantifying an LLM’s reasoning potential) in high-performing models. This finding motivates our method to explicitly promote diversity during RL training. Specifically, we design a token-level diversity and reformulate it into a practical objective, then we selectively apply it to positive samples. Integrated into the R1-zero training framework, our method achieves a 3.5\% average improvement across four mathematical reasoning benchmarks, while generating more diverse and robust solutions.

Modeling and reconstructing multidimensional physical dynamics from sparse and off-grid observations presents a fundamental challenge in scientific research. Recently, diffusion-based generative modeling shows promising potential for physical simulation. However, current approaches typically operate on on-grid data with preset spatiotemporal resolution, but struggle with the sparsely observed and continuous nature of real-world physical dynamics. To fill the gaps, we present SDIFT, Sequential DIffusion in Functional Tucker space, a novel framework that generates full-field evolution of physical dynamics from irregular sparse observations. SDIFT leverages the functional Tucker model as the latent space representer with proven universal approximation property, and represents sparse observations as latent functions and Tucker core sequences. We then construct a sequential diffusion model with temporally augmented UNet in the functional Tucker space, denoising noise drawn from a Gaussian process to generate the sequence of core tensors. At the posterior sampling stage, we propose a Message-Passing Posterior Sampling mechanism, enabling conditional generation of the entire sequence guided by observations at limited time steps. We validate SDIFT on three physical systems spanning astronomical (supernova explosions, light-year scale), environmental (ocean sound speed fields, kilometer scale), and molecular (organic liquid, millimeter scale) domains, demonstrating significant improvements in both reconstruction accuracy and computational efficiency compared to state-of-the-art approaches.

Enzyme-catalyzed protein cleavage is essential for many biological functions. Accurate prediction of cleavage sites can facilitate various applications such as drug development, enzyme design, and a deeper understanding of biological mechanisms. However, most existing models are restricted to an individual enzyme, which neglects shared knowledge of enzymes and fails to generalize to novel enzymes. Thus, we introduce a unified protein cleavage site predictor named UniZyme, which can generalize across diverse enzymes. To enhance the enzyme encoding for the protein cleavage site prediction, UniZyme employs a novel biochemically-informed model architecture along with active-site knowledge of proteolytic enzymes. Extensive experiments demonstrate that UniZyme achieves high accuracy in predicting cleavage sites across a range of proteolytic enzymes, including unseen enzymes. The code is available in https://github.com/Ao-LiChen/UniZyme

Detecting intrusions in network traffic is a challenging task, particularly under limited supervision and constantly evolving attack patterns. While recent works have leveraged graph neural networks for network intrusion detection, they often decouple representation learning from anomaly detection, limiting the utility of the embeddings for identifying attacks. We propose GraphIDS, a self-supervised intrusion detection model that unifies these two stages by learning local graph representations of normal communication patterns through a masked autoencoder. An inductive graph neural network embeds each flow with its local topological context to capture typical network behavior, while a Transformer‑based encoder-decoder reconstructs these embeddings, implicitly learning global co-occurrence patterns via self-attention without requiring explicit positional information. During inference, flows with unusually high reconstruction errors are flagged as potential intrusions. This end-to-end framework ensures that embeddings are directly optimized for the downstream task, facilitating the recognition of malicious traffic. On diverse NetFlow benchmarks, GraphIDS achieves up to 99.98% PR‑AUC and 99.61% macro F1-score, outperforming baselines by 5–25 percentage points.

In this manuscript, we analyze a solvable model of flow or diffusion-based generative model. We consider the problem of learning a model parametrized by a two-layer auto-encoder, trained with online stochastic gradient descent, on a high-dimensional target density with an underlying low-dimensional manifold structure. We derive a tight asymptotic characterization of low-dimensional projections of the distribution of samples generated by the learned model, ascertaining in particular its dependence on the number of training samples. Building on this analysis, we discuss how mode collapse can arise, and lead to model collapse when the generative model is re-trained on generated synthetic data.

This work studies a novel subset selection problem called *max-min diversification with monotone submodular utility* (MDMS), which has a wide range of applications in machine learning, e.g., data sampling and feature selection. Given a set of points in a metric space, the goal of MDMS is to maximize $f(S) = g(S) + \lambda \cdot \text{div}(S)$ subject to a cardinality constraint $|S| \le k$, where $g(S)$ is a monotone submodular function and $\text{div}(S) = \min_{u,v \in S : u \ne v} \text{dist}(u,v)$ is the *max-min diversity* objective. We propose the `GIST` algorithm, which gives a $\frac{1}{2}$-approximation guarantee for MDMS by approximating a series of maximum independent set problems with a bicriteria greedy algorithm. We also prove that it is NP-hard to approximate within a factor of $0.5584$. Finally, we show in our empirical study that `GIST` outperforms state-of-the-art benchmarks for a single-shot data sampling task on ImageNet.

Multi-view 3D reconstruction remains a core challenge in computer vision. Recent methods, such as DUSt3R and its successors, directly regress pointmaps from image pairs without relying on known scene geometry or camera parameters. However, the performance of these models is constrained by the diversity and scale of available training data. In this work, we introduce Puzzles, a data augmentation strategy that synthesizes an unbounded volume of high-quality, posed video-depth data from just a single image or video clip. By simulating diverse camera trajectories and realistic scene geometry through targeted image transformations, Puzzles significantly enhances data variety. Extensive experiments show that integrating Puzzles into existing video‑based 3D reconstruction pipelines consistently boosts performance, all without modifying the underlying network architecture. Notably, models trained on only 10% of the original data, augmented with Puzzles, achieve accuracy comparable to those trained on the full dataset.

Federated Continual Learning (FCL) aims to enable sequential privacy-preserving model training on streams of incoming data that vary in edge devices by preserving previous knowledge while adapting to new data. Current FCL literature focuses on restricted data privacy and access to previously seen data while imposing no constraints on the training overhead. This is unreasonable for FCL applications in real-world scenarios, where edge devices are primarily constrained by resources such as storage, computational budget, and label rate. We revisit this problem with a large-scale benchmark and analyze the performance of state-of-the-art FCL approaches under different resource-constrained settings. Various typical FCL techniques and six datasets in two incremental learning scenarios (Class-IL and Domain-IL) are involved in our experiments. Through extensive experiments amounting to a total of over 1,000+ GPU hours, we find that, under limited resource-constrained settings, existing FCL approaches, with no exception, fail to achieve the expected performance. Our conclusions are consistent in the sensitivity analysis. This suggests that most existing FCL methods are particularly too resource-dependent for real-world deployment. Moreover, we study the performance of typical FCL techniques with resource constraints and shed light on future research directions in FCL.

Long chain-of-thought (LongCoT) has emerged as a powerful reasoning paradigm for enabling large language models (LLMs) to solve complex tasks through a systematic and thorough thinking phase. Although supervised fine-tuning (SFT) on high-quality LongCoT traces has proven effective to activate LongCoT abilities, we find that models trained in this way tend to overfit problem-specific knowledge and heuristics, leading to degraded out-of-distribution performance. To address this issue, we propose a Decoupled LongCoT Fine-Tuning (DLoFT) algorithm, which enables the model to learn generalizable LongCoT reasoning abilities while preventing overfitting to the reasoning content with problem-specific information. The key idea is to decouple the gradient into two orthogonal components: 1) a paradigm-relevant gradient corresponding to the general LongCoT paradigm and 2) a content-relevant gradient reflecting the problem-specific information, where only the former gradient is used to update model parameters. Specifically, by leveraging the unique two-phase composition (thinking and solution) of the LongCoT response, our gradient decoupling mechanism isolates the content-relevant gradient via a projection operation and separates the paradigm-relevant gradient through orthogonalization. Our DLoFT ensures the model concentrate on internalizing the LongCoT paradigm rather than memorizing problem-specific knowledge and heuristics. Extensive experiments demonstrate that our DLoFT significantly improves the generalization behavior of LongCoT abilities compared to SFT while maintaining strong in-distribution performance.

Graph anomaly detection (GAD) has become a critical research area, with successful applications in financial fraud and telecommunications. Traditional Graph Neural Networks (GNNs) face significant challenges: at the topology level, they suffer from over-smoothing that averages out anomalous signals; at the feature level, discriminative models struggle when fraudulent nodes obfuscate their features to evade detection. In this paper, we propose a Conditional Graph Anomaly Diffusion Model (CGADM) that addresses these issues through the iterative refinement and denoising reconstruction properties of diffusion models. Our approach incorporates a prior-guided diffusion process that injects a pre-trained conditional anomaly estimator into both forward and reverse diffusion chains, enabling more accurate anomaly detection. For computational efficiency on large-scale graphs, we introduce a prior confidence-aware mechanism that adaptively determines the number of reverse denoising steps based on prior confidence. Experimental results on benchmark datasets demonstrate that CGADM achieves state-of-the-art performance while maintaining significant computational advantages for large-scale graph applications.

AI audits play a critical role in AI accountability and safety. They are particularly salient in anti-discrimination law. Several areas of anti-discrimination law implicate what is known as the "less discriminatory alternative" (LDA) requirement, under which a protocol is defensible if no less discriminatory model that achieves comparable performance can be found with reasonable effort. Notably, the burden of proving an LDA exists typically falls on the claimant (the party alleging discrimination). This creates a significant hurdle in AI cases, as the claimant would seemingly need to train a less discriminatory yet high-performing model, a task requiring resources and expertise beyond most litigants. Moreover, developers often restrict access to their models and data as trade secrets, hindering replicability. In this work, we present a procedure enabling claimants to determine if an LDA exists, even when they have limited compute, data, and model access. To illustrate our approach, we focus on the setting in which fairness is given by demographic parity and performance by binary cross-entropy loss. As our main result, we provide a novel closed-form upper bound for the loss-fairness Pareto frontier (PF). This expression is powerful because the claimant can use it to fit the PF in the ''low-resource regime," then extrapolate the PF that applies to the (large) model being contested, all without training a single large model. The expression thus serves as a scaling law for loss-fairness PFs. To use this scaling law, the claimant would require a small subsample of the train/test data. Then, for a given compute budget, the claimant can fit the context-specific PF by training as few as 7 (small) models. We stress test our main result in simulations, finding that our scaling law applies even when the exact conditions of our theory do not hold.

While Large Language Models (LLMs) show great promise, their tendencies to hallucinate pose significant risks in high-stakes domains like finance, especially when used for regulatory reporting and decision-making. Existing hallucination detection benchmarks fail to capture the complexities of financial benchmarks, which require high numerical precision, nuanced understanding of the language of finance, and ability to handle long-context documents. To address this, we introduce PHANTOM, a novel benchmark dataset for evaluating hallucination detection in long-context financial QA. Our approach first generates a seed dataset of high-quality "query-answer-document (chunk)" triplets, with either hallucinated or correct answers - that are validated by human annotators and subsequently expanded to capture various context lengths and information placements. We demonstrate how PHANTOM allows fair comparison of hallucination detection models and provides insights into LLM performance, offering a valuable resource for improving hallucination detection in financial applications. Further, our benchmarking results highlight the severe challenges out-of-the-box models face in detecting real-world hallucinations on long context data, and establish some promising directions towards alleviating these challenges, by fine-tuning open-source LLMs using PHANTOM.