NeurIPS 2025 论文列表

Machine learning has promised to change the landscape of laboratory chemistry, with impressive results in molecular property prediction and reaction retro-synthesis. However, chemical datasets are often inaccessible to the machine learning community as they tend to require cleaning, thorough understanding of the chemistry, or are simply not available. In this paper, we introduce a novel dataset for yield prediction, providing the first-ever transient flow dataset for machine learning benchmarking, covering over 1200 process conditions. While previous datasets focus on discrete parameters, our experimental set-up allow us to sample a large number of continuous process conditions, generating new challenges for machine learning models. We focus on solvent selection, a task that is particularly difficult to model theoretically and therefore ripe for machine learning applications. We showcase benchmarking for regression algorithms, transfer-learning approaches, feature engineering, and active learning, with important applications towards solvent replacement and sustainable manufacturing.

Attention mechanisms have achieved significant empirical success in multiple fields, but their underlying optimization objectives remain unclear yet. Moreover, the quadratic complexity of self-attention has become increasingly prohibitive. Although interpretability and efficiency are two mutually reinforcing pursuits, prior work typically investigates them separately. In this paper, we propose a unified optimization objective that derives inherently interpretable and efficient attention mechanisms through algorithm unrolling. Precisely, we construct a gradient step of the proposed objective with a set of forward-pass operations of our \emph{Contract-and-Broadcast Self-Attention} (CBSA), which compresses input tokens towards low-dimensional structures by contracting a few representatives of them. This novel mechanism can not only scale linearly by fixing the number of representatives, but also covers the instantiations of varied attention mechanisms when using different sets of representatives. We conduct extensive experiments to demonstrate comparable performance and superior advantages over black-box attention mechanisms on visual tasks. Our work sheds light on the integration of interpretability and efficiency, as well as the unified formula of attention mechanisms. Code is available at \href{https://github.com/QishuaiWen/CBSA}{this https URL}.

Graph neural networks (GNNs) can efficiently process text-attributed graphs (TAGs) due to their message-passing mechanisms, but their training heavily relies on the human-annotated labels. Moreover, the complex and diverse local topologies of nodes of real-world TAGs make it challenging for a single mechanism to handle. Large language models (LLMs) perform well in zero-/few-shot learning on TAGs but suffer from a scalability challenge. Therefore, we propose a preference-driven knowledge distillation (PKD) framework to synergize the complementary strengths of LLMs and various GNNs for few-shot node classification. Specifically, we develop a GNN-preference-driven node selector that effectively promotes prediction distillation from LLMs to teacher GNNs. To further tackle nodes' intricate local topologies, we develop a node-preference-driven GNN selector that identifies the most suitable teacher GNN for each node, thereby facilitating tailored knowledge distillation from teacher GNNs to the student GNN. Extensive experiments validate the efficacy of our proposed framework in few-shot node classification on real-world TAGs. Our code can be available at <https://github.com/GEEX-Weixing/PKD>.

Inverse folding models have proven to be highly effective zero-shot predictors of protein stability. Despite this success, the link between the amino acid preferences of an inverse folding model and the free-energy considerations underlying thermodynamic stability remains incompletely understood. A better understanding would be of interest not only from a theoretical perspective, but also potentially provide the basis for stronger zero-shot stability prediction. In this paper, we take steps to clarify the free-energy foundations of inverse folding models. Our derivation reveals the standard practice of likelihood ratios as a simplistic approximation and suggests several paths towards better estimates of the relative stability. We empirically assess these approaches and demonstrate that considerable gains in zero-shot performance can be achieved with fairly simple means.

Cross-Domain Few-Shot Object Detection (CD-FSOD) aims to generalize to unseen domains by leveraging a few annotated samples of the target domain, requiring models to exhibit both strong generalization and localization capabilities. However, existing well-trained detectors typically have strong localization capabilities but lack generalization, whereas vision foundation models (VFMs) generally exhibit better generalization but lack accurate localization capabilities. In this paper, we propose a novel Mixture-of-Experts (MoE) structure that integrates the detector's localization capability and the VFM's generalization by using VFM features to improve detector features. Specifically, we propose Expert-wise Router (ER) that selects the most relevant VFM experts for each backbone layer, and Region-wise Router (RR) that emphasizes foreground and suppress background. To bridge representation gaps, we further propose Shared Expert Projection (SEP) module and Private Expert Projection (PEP) module, which align VFM features to the detector feature space while decoupling shared image feature from private image feature in the VFM feature map. Finally, we propose MoE module to transfer the VFM’s generalization to the detector without altering the detector original architecture. Furthermore, our method extend well-trained detectors for detecting novel classes in unseen domains without re-training on the base classes. Experimental results on multiple cross-domain datasets validate the effectiveness of our method.

Discrete Flow-based Models (DFMs) are powerful generative models for high-quality discrete data but typically suffer from slow sampling speeds due to their reliance on iterative decoding processes. This reliance on a multi-step process originates from the factorization approximation of DFMs, which is necessary for handling high-dimensional data. In this paper, we analyze the factorization approximation error using Conditional Total Correlation (TC), and reveal its dependence on the coupling. To address the challenge of efficient few-step generation, we propose Rectified Discrete Flow (ReDi), a novel iterative method that reduces the underlying factorization error (measured as Conditional TC) by rectifying the coupling between source and target distributions. We theoretically prove that each ReDi step guarantees a monotonic decreasing Conditional TC, ensuring its convergence. Empirically, ReDi significantly reduces Conditional TC and enables few-step generation. Moreover, we demonstrate that the rectified couplings are well-suited for training efficient one-step models on image generation. ReDi offers a simple and theoretically grounded approach for tackling the few-step challenge, providing a new perspective on efficient discrete data synthesis. Code is available at https://github.com/Ugness/ReDi_discrete.

The diffusion inversion problem seeks to recover the latent generative trajectory of a diffusion model given a real image. Faithful inversion is critical for ensuring consistency in diffusion-based image editing. Prior works formulate this task as a fixed-point problem and solve it using numerical methods. However, achieving both accuracy and efficiency remains challenging, especially for few-step models and novel samples. In this paper, we propose ***PreciseInv***, a general-purpose test-time optimization framework that enables fast and faithful inversion in as few as two inference steps. Unlike root-finding methods, we reformulate inversion as a learning problem and introduce a dynamic programming-inspired strategy to recursively estimate a parameterized sequence of noise embeddings. This design leverages the smoothness of the diffusion latent space for accurate gradient-based optimization and ensures memory efficiency via recursive subproblem construction. We further provide a theoretical analysis of ***PreciseInv***'s convergence and derive a provable upper bound on its reconstruction error. Extensive experiments on COCO 2017, DarkFace, and a stylized cartoon dataset show that ***PreciseInv*** achieves state-of-the-art performance in both reconstruction quality and inference speed. Improvements are especially notable for few-step models and under distribution shifts. Moreover, precise inversion yields substantial gains in editing consistency for text-driven image manipulation tasks. Code is available at: https://github.com/panda7777777/PreciseInv