NeurIPS 2025 论文列表

The distribution of data changes over time; models operating in dynamic environments need retraining. But knowing when to retrain, without access to labels, is an open challenge since some, but not all shifts degrade model performance. This paper formalizes and addresses the problem of post-deployment deterioration (PDD) monitoring. We propose D3M, a practical and efficient monitoring algorithm based on the disagreement of predictive models, achieving low false positive rates under non-deteriorating shifts and provides sample complexity bounds for high true positive rates under deteriorating shifts. Empirical results on both standard benchmark and a real-world large-scale internal medicine dataset demonstrate the effectiveness of the framework and highlight its viability as an alert mechanism for high-stakes machine learning pipelines.

We study the task of panoptic symbol spotting, which involves identifying both individual instances of countable \textit{things} and the semantic regions of uncountable \textit{stuff} in computer-aided design (CAD) drawings composed of vector graphical primitives. Existing methods typically rely on image rasterization, graph construction, or point-based representation, but these approaches often suffer from high computational costs, limited generality, and loss of geometric structural information. In this paper, we propose \textit{VecFormer}, a novel method that addresses these challenges through \textit{line-based representation} of primitives. This design preserves the geometric continuity of the original primitive, enabling more accurate shape representation while maintaining a computation-friendly structure, making it well-suited for vector graphic understanding tasks. To further enhance prediction reliability, we introduce a \textit{Branch Fusion Refinement} module that effectively integrates instance and semantic predictions, resolving their inconsistencies for more coherent panoptic outputs. Extensive experiments demonstrate that our method establishes a new state-of-the-art, achieving 91.1 PQ, with Stuff-PQ improved by 9.6 and 21.2 points over the second-best results under settings with and without prior information, respectively—highlighting the strong potential of line-based representation as a foundation for vector graphic understanding.

Organisms constantly pivot between tasks such as evading predators, foraging, traversing rugged terrain, and socializing, often within milliseconds. Remarkably, they preserve knowledge of once-learned environments sans catastrophic forgetting, a phenomenon neuroscientists hypothesize, is due to a singular neural circuitry dynamically overlayed by neuromodulatory agents such as dopamine and acetylcholine. In parallel, deep learning research addresses analogous challenges via domain generalization ($\textbf{DG}$) and continual learning ($\textbf{CL}$), yet these methods remain siloed, despite the brain’s ability to perform them seamlessly. In particular, prior work has not explored architectures involving associative memories ($\textbf{AM}$s), which are an integral part of biological systems, to jointly address these tasks. We propose Memory-Integrated Reconfigurable Adapters ($\textbf{MIRA}$), a unified framework that integrates Hopfield-style associative memory modules atop a shared backbone. These memory modules store adapter-weight updates as values and retrieve them via learned keys. Associative memory keys are learned post-hoc to index and retrieve an affine combination of stored adapter updates for any given task or domain on a per-sample basis. By varying only the task-specific objectives, we demonstrate that $\textbf{MIRA}$ seamlessly accommodates domain shifts and sequential task exposures under one roof. Empirical evaluations on standard benchmarks confirm that our $\textbf{AM}$-augmented architecture significantly enhances adaptability and retention: in $\textbf{DG}$, $\textbf{MIRA}$ achieves SoTA out-of-distribution accuracy, and in incremental learning settings, it outperforms architectures explicitly designed to handle catastrophic forgetting using generic $\textbf{CL}$ algorithms. Extensive ablation studies validate the necessity of both associative memory storage and post-hoc key learning for robust interpolated retrieval of adapters. By unifying adapter-based modulation with biologically inspired associative memory, $\textbf{MIRA}$ delivers rapid task switching and enduring knowledge retention in a single extensible architecture, charting a path toward more versatile and memory-augmented AI systems.

Flexible docking, which predicts the binding conformations of both proteins and small molecules by modeling their structural flexibility, plays a vital role in structure-based drug design. Although recent generative approaches, particularly diffusion-based models, have shown promising results, they require iterative sampling to generate candidate structures and depend on separate scoring functions for pose selection. This leads to an inefficient pipeline that is difficult to scale in real-world drug discovery workflows. To overcome these challenges, we introduce FIGRDock, a fast and accurate flexible docking framework that understands complicated interactions between molecules and proteins with a regression-based approach. FIGRDock leverages initial docking poses from conventional tools to distill interaction-aware distance patterns, which serve as explicit structural conditions to directly guide the prediction of the final protein-ligand complex via a regression model. This one-shot inference paradigm enables rapid and precise pose prediction without reliance on multi-step sampling or external scoring stages. Experimental results show that FIGRDock achieves up to 100× faster inference than diffusion-based docking methods, while consistently surpassing them in accuracy across standard benchmarks. These results suggest that FIGRDock has the potential to offer a scalable and efficient solution for flexible docking, advancing the pace of structure-based drug discovery.

System identification involving the geometry, appearance, and physical properties from video observations is a challenging task with applications in robotics and graphics. Recent approaches have relied on fully differentiable Material Point Method (MPM) and rendering for simultaneous optimization of these properties. However, they are limited to simplified object-environment interactions with planar colliders and fail in more challenging scenarios where objects collide with non-planar surfaces. We propose AS-DiffMPM, a differentiable MPM framework that enables physical property estimation with arbitrarily shaped colliders. Our approach extends existing methods by incorporating a differentiable collision handling mechanism, allowing the target object to interact with complex rigid bodies while maintaining end-to-end optimization. We show AS-DiffMPM can be easily interfaced with various novel view synthesis methods as a framework for system identification from visual observations.

Dynamic graph learning is crucial for accurately modeling complex systems by integrating topological structure and temporal information within graphs. While memory-based methods are commonly used and excel at capturing short-range temporal correlations, they struggle with modeling long-range dependencies, harmonizing long-range and short-range correlations, and integrating structural information effectively. To address these challenges, we present SALoM: Structure Aware Temporal Graph Networks with Long-Short Memory Updater. SALoM features a memory module that addresses gradient vanishing and information forgetting, enabling the capture of long-term dependencies across various time scales. Additionally, SALoM utilizes a long-short memory updater (LSMU) to dynamically balance long-range and short-range temporal correlations, preventing over-generalization. By integrating co-occurrence encoding and LSMU through information bottleneck-based fusion, SALoM effectively captures both the structural and temporal information within graphs. Experimental results across various graph datasets demonstrate SALoM's superior performance, achieving state-of-the-art results in dynamic graph link prediction. Our code is openly accessible at https://github.com/wave5418/SALoM.

In this work, we study offline convex optimization with smooth objectives, where the classical Nesterov's Accelerated Gradient (**NAG**) method achieves the optimal accelerated convergence. Extensive research has aimed to understand **NAG** from various perspectives, and a recent line of work approaches this from the viewpoint of online learning and online-to-batch conversion, emphasizing the role of *optimistic online algorithms* for acceleration. In this work, we contribute to this perspective by proposing novel *optimistic online-to-batch conversions* that incorporate optimism theoretically into the analysis, thereby significantly simplifying the online algorithm design while preserving the optimal convergence rates. Specifically, we demonstrate the effectiveness of our conversions through the following results: *(i)* when combined with simple online gradient descent, our optimistic conversion achieves the optimal accelerated convergence; *(ii)* our conversion also applies to strongly convex objectives, and by leveraging both optimistic online-to-batch conversion and optimistic online algorithms, we achieve the optimal accelerated convergence rate for strongly convex and smooth objectives, for the first time through the lens of online-to-batch conversion; *(iii)* our optimistic conversion can achieve universality to smoothness~---~applicable to both smooth and non-smooth objectives without requiring knowledge of the smoothness coefficient~---~and remains efficient as non-universal methods by using only one gradient query in each iteration. Finally, we highlight the effectiveness of our optimistic online-to-batch conversions by a precise correspondence with **NAG**.

Sample-wise learning curves plot performance versus training set size. They are useful for studying scaling laws and speeding up hyperparameter tuning and model selection. Learning curves are often assumed to be well-behaved: monotone (i.e. improving with more data) and convex. By constructing the Learning Curves Database 1.1 (LCDB 1.1), a large-scale database with high-resolution learning curves including more modern learners (CatBoost, TabNet, RealMLP, and TabPFN), we show that learning curves are less often well-behaved than previously thought. Using statistically rigorous methods, we observe significant ill-behavior in approximately 15% of the learning curves, almost twice as much as in previous estimates. We also identify which learners are to blame and show that specific learners are more ill-behaved than others. Additionally, we demonstrate that different feature scalings rarely resolve ill-behavior. We evaluate the impact of ill-behavior on downstream tasks, such as learning curve fitting and model selection, and find it poses significant challenges, underscoring the relevance and potential of LCDB 1.1 as a challenging benchmark for future research.

Manhattan representations, defined by axis-aligned, orthogonal structures, are widely used in vision, robotics, and semiconductor design for their geometric regularity and algorithmic simplicity. In integrated circuit (IC) design, Manhattan geometry is key for routing, design rule checking, and lithographic manufacturability. However, as feature sizes shrink, optical system distortions lead to inconsistency between intended layout and printed wafer. Although Inverse Lithography Technology(ILT) is proposed to compensates these effects, learning-based ILT methods, while achieving high simulation fidelity, often generate curvilinear masks on continuous pixel grids, violating Manhattan constraints. Therefore, we propose TokMan, the first framework to formulate mask optimization as a discrete, structure-aware sequence modeling task. Our method leverages a Diffusion Transformer to tokenize layouts into discrete geometric primitives with polygon-wise dependencies and denoise Manhattan-aligned point sequences corrupted by optical proximity effects, while ensuring binary, manufacturable masks. Trained with self-supervised lithographic feedback through differentiable simulation and refined with ILT post-processing, TokMan achieves state-of-the-art fidelity, runtime efficiency, and strict manufacturing compliance on a large-scale dataset of IC layouts.

Positional encoding is essential for supplementing transformer with positional information of tokens. Existing positional encoding methods demand predefined token/feature order, rendering them unsuitable for real-world data with non-sequential yet causally-related features. To address this limitation, we propose CAPE, a novel method that identifies underlying causal structure over non-sequential features as a weighted directed acyclic graph (DAG) using generalized structural equation modeling. The DAG is then embedded in hyperbolic space where its geometric structure is well-preserved using a hyperboloid model-based approach that effectively captures two important causal graph properties (causal strength & causal specificity). This step yields causality-aware positional encodings for the features, which are converted into their rotary form for integrating with transformer's self-attention mechanism. Theoretical analysis reveals that CAPE-generated rotary positional encodings possess three valuable properties for enhanced self-attention, including causal distance-induced attenuation, causal generality-induced attenuation, and robustness to positional disturbances. We evaluate CAPE over both synthetic and real-word datasets, empirically demonstrating its theoretical properties and effectiveness in enhancing transformer for data with non-sequential features. Our code is available at https://github.com/Catchxu/CAPE.

Greedy Equivalence Search (GES) is a classic score-based algorithm for causal discovery from observational data. In the sample limit, it recovers the Markov equivalence class of graphs that describe the data. Still, it faces two challenges in practice: computational cost and finite-sample accuracy. In this paper, we develop Less Greedy Equivalence Search (LGES), a variant of GES that retains its theoretical guarantees while partially addressing these limitations. LGES modifies the greedy step; rather than always applying the highest-scoring insertion, it avoids edge insertions between variables for which the score implies some conditional independence. This more targeted search yields up to a $10$-fold speed-up and a substantial reduction in structural error relative to GES. Moreover, LGES can guide the search using prior knowledge, and can correct this knowledge when contradicted by data. Finally, LGES can use interventional data to refine the learned observational equivalence class. We prove that LGES recovers the true equivalence class in the sample limit, even with misspecified knowledge. Experiments demonstrate that LGES outperforms GES and other baselines in speed, accuracy, and robustness to misspecified knowledge. Our code is available at https://github.com/CausalAILab/lges}{https://github.com/CausalAILab/lges.

The online caching problem aims to minimize cache misses when serving a sequence of requests under a limited cache size. While naive learning-augmented caching algorithms achieve ideal $1$-consistency, they lack robustness guarantees. Existing robustification methods either sacrifice $1$-consistency or introduce excessive computational overhead. In this paper, we introduce Guard, a lightweight robustification framework that enhances the robustness of a broad class of learning-augmented caching algorithms to $2H_{k-1} + 2$, while preserving their $1$-consistency. Guard achieves the current best-known trade-off between consistency and robustness, with only $\mathcal{O}(1)$ additional per-request overhead, thereby maintaining the original time complexity of the base algorithm. Extensive experiments across multiple real-world datasets and prediction models validate the effectiveness of Guard in practice.

We introduce a data capture system and a new dataset, HO-Cap, for 3D reconstruction and pose tracking of hands and objects in videos. The system leverages multiple RGB-D cameras and a HoloLens headset for data collection, avoiding the use of expensive 3D scanners or motion capture systems. We propose a semiautomatic method for annotating the shape and pose of hands and objects in the collected videos, significantly reducing the annotation time and cost compared to manual labeling. With this system, we captured a video dataset of humans performing various single- and dual-hand manipulation tasks, including simple pick-and-place actions, handovers between hands, and using objects according to their affordance. This dataset can serve as human demonstrations for research in embodied AI and robot manipulation. Our capture setup and annotation framework will be made available to the community for reconstructing 3D shapes of objects and human hands, as well as tracking their poses in videos.

Latent Diffusion Models (LDMs) have markedly advanced the quality of image inpainting and local editing. However, the inherent latent compression often introduces pixel-level inconsistencies, such as chromatic shifts, texture mismatches, and visible seams along editing boundaries. Existing remedies, including background-conditioned latent decoding and pixel-space harmonization, usually fail to fully eliminate these artifacts in practice and do not generalize well across different latent representations or tasks. We introduce PixPerfect, a pixel‐level refinement framework that delivers seamless, high-fidelity local edits across diverse LDM architectures and tasks. PixPerfect leverages (i) a differentiable discriminative pixel space that amplifies and suppresses subtle color and texture discrepancies, (ii) a comprehensive artifact simulation pipeline that exposes the refiner to realistic local editing artifacts during training, and (iii) a direct pixel-space refinement scheme that ensures broad applicability across diverse latent representations and tasks. Extensive experiments on inpainting, object removal, and insertion benchmarks demonstrate that PixPerfect substantially enhances perceptual fidelity and downstream editing performance, establishing a new standard for robust and high-fidelity localized image editing.

Communication between agents often constitutes a major computational bottleneck in distributed learning. One of the most common mitigation strategies is to compress the information exchanged, thereby reducing communication overhead. To counteract the degradation in convergence associated with compressed communication, error feedback schemes---most notably EF and EF21---were introduced. In this work, we provide a tight analysis of both of these methods. Specifically, we find the Lyapunov function that yields the best possible convergence rate for each method---with matching lower bounds. This principled approach yields sharp performance guarantees and enables a rigorous, apples-to-apples comparison between EF, EF21, and compressed gradient descent. Our analysis is carried out in the simplified single-agent setting, which allows for clean theoretical insights and fair comparison of the underlying mechanisms.

Humans have a remarkable ability to use co-speech deictic gestures, such as pointing and showing, to enrich verbal communication and support social interaction. These gestures are so fundamental that infants begin to use them even before they acquire spoken language, which highlights their central role in human communication. Understanding the intended targets of another individual's deictic gestures enables inference of their intentions, comprehension of their current actions, and prediction of upcoming behaviors. Despite its significance, gesture target estimation remains an underexplored task within the computer vision community. In this paper, we introduce GestureTarget, a novel task designed specifically for comprehensive evaluation of social deictic gesture semantic target estimation. To address this task, we propose TransGesture, a set of Transformer-based gesture target prediction models. Given an input image and the spatial location of a person, our models predict the intended target of their gesture within the scene. Critically, our gaze-aware joint cross attention fusion model demonstrates how incorporating gaze-following cues significantly improves gesture target mask prediction IoU by 6% and gesture existence prediction accuracy by 10%. Our results underscore the complexity and importance of integrating gaze cues into deictic gesture intention understanding, advocating for increased research attention to this emerging area. All data, code will be made publicly available upon acceptance. Code of TransGesture is available at GitHub.com/IrohXu/TransGesture.

We present Chain-of-Action (CoA), a novel visuomotor policy paradigm built upon Trajectory Autoregressive Modeling. Unlike conventional approaches that predict next step action(s) forward, CoA generates an entire trajectory by explicit backward reasoning with task-specific goals through an action-level Chain-of-Thought (CoT) process. This process is unified within a single autoregressive structure: (1) the first token corresponds to a stable keyframe action that encodes the task-specific goals; and (2) subsequent action tokens are generated autoregressively, conditioned on the initial keyframe and previously predicted actions. This backward action reasoning enforces a global-to-local structure, allowing each local action to be tightly constrained by the final goal. To further realize the action reasoning structure, CoA incorporates four complementary designs: continuous action token representation; dynamic stopping for variable-length trajectory generation; reverse temporal ensemble; and multi-token prediction to balance action chunk modeling with global structure. As a result, CoA gives strong spatial generalization capabilities while preserving the flexibility and simplicity of a visuomotor policy. Empirically, we observe that CoA outperforms representative imitation learning algorithms such as ACT and Diffusion Policy across 60 RLBench tasks and 8 real-world tasks.

We study the optimization of non-convex functions that are not necessarily smooth (gradient and/or Hessian are Lipschitz) using first order methods. Smoothness is a restrictive assumption in machine learning in both theory and practice, motivating significant recent work on finding first order stationary points of functions satisfying generalizations of smoothness with first order methods. We develop a novel framework that lets us systematically study the convergence of a large class of first-order optimization algorithms (which we call decrease procedures) under generalizations of smoothness. We instantiate our framework to analyze the convergence of first order optimization algorithms to first and *second* order stationary points under generalizations of smoothness. As a consequence, we establish the first convergence guarantees for first order methods to second order stationary points under generalizations of smoothness. We demonstrate that several canonical examples fall under our framework, and highlight practical implications.

Animated QR codes present an exciting frontier for dynamic content delivery and digital interaction. However, despite their potential, there has been no prior work focusing on the generation of animated QR codes that are both visually appealing and universally scannable. In this paper, we introduce AnimateQR, **the first generative framework** for creating **animated QR codes** that balance aesthetic flexibility with scannability. Unlike previous methods that focus on static QR codes, AnimateQR leverages **hierarchical luminance guidance** and **progressive spatiotemporal control** to produce high-quality dynamic QR codes. Our first innovation is a multi-scale hierarchical control signal that adjusts luminance across different spatial scales, ensuring that the QR code remains decodable while allowing for artistic expression. The second innovation is a progressive control mechanism that dynamically adjusts spatiotemporal guidance throughout the diffusion denoising steps, enabling fine-grained balance between visual quality and scannability. Extensive experimental results demonstrate that AnimateQR achieves state-of-the-art performance in both decoding success rates (96\% vs. 56\% baseline) and visual quality (user preference: 7.2 vs. 2.3 on a 10-point scale). Codes are availble at https://github.com/mulns/AnimateQR.