NeurIPS 2025 论文列表

Contrastive learning involves learning representations via a loss function that encourages each (unlabeled) sample to be far from other samples, but close to its own *augmentation*. In this paper, we aim to understand why this simple idea performs remarkably well, by theoretically analyzing it for a simple, natural problem setting: dimensionality reduction in Gaussian Mixture Models (GMMs). Note that the standard GMM setup lacks the concept of augmentations. We study an intuitive extension: we define the pair of data sample and its augmentation as a coupled random draw from the GMM such that the marginal over the "noisy" augmentation is *biased* towards the component of the data sample. For this setup, we show that vanilla contrastive loss, e.g., InfoNCE, is able to find the *optimal* lower-dimensional subspace even when the Gaussian components are non-isotropic. In particular, we show that InfoNCE can match the performance of a fully supervised algorithm, e.g., LDA, (where each data point is labeled with the mixture component it comes from) even when the augmentations are "noisy". We further extend our setup to the multi-modal case, and develop a GMM-like setting to study the contrastive CLIP loss. We corroborate our theoretical with real-data experiments on CIFAR100; representations learned by InfoNCE loss match the performance of LDA on clustering metrics.

Current long-tailed semi-supervised learning methods assume that labeled data exhibit a long-tailed distribution, and unlabeled data adhere to a typical predefined distribution (i.e., long-tailed, uniform, or inverse long-tailed). However, the distribution of the unlabeled data is generally unknown and may follow an arbitrary distribution. To tackle this challenge, we propose a Controllable Pseudo-label Generation (CPG) framework, expanding the labeled dataset with the progressively identified reliable pseudo-labels from the unlabeled dataset and training the model on the updated labeled dataset with a known distribution, making it unaffected by the unlabeled data distribution. Specifically, CPG operates through a controllable self-reinforcing optimization cycle: (i) at each training step, our dynamic controllable filtering mechanism selectively incorporates reliable pseudo-labels from the unlabeled dataset into the labeled dataset, ensuring that the updated labeled dataset follows a known distribution; (ii) we then construct a Bayes-optimal classifier using logit adjustment based on the updated labeled data distribution; (iii) this improved classifier subsequently helps identify more reliable pseudo-labels in the next training step. We further theoretically prove that this optimization cycle can significantly reduce the generalization error under some conditions. Additionally, we propose a class-aware adaptive augmentation module to further improve the representation of minority classes, and an auxiliary branch to maximize data utilization by leveraging all labeled and unlabeled samples. Comprehensive evaluations on various commonly used benchmark datasets show that CPG achieves consistent improvements, surpassing state-of-the-art methods by up to **15.97\%** in accuracy. The code is available at https://github.com/yaxinhou/CPG.

Inverse design aims to design the input variables of a physical system to optimize a specified objective function, typically formulated as a search or optimization problem. However, in 3D domains, the design space grows exponentially, rendering exhaustive grid-based searches infeasible. Recent advances in deep learning have accelerated inverse design by providing powerful generative priors and differentiable surrogate models. Nevertheless, current methods tend to approximate the 3D design space using 2D projections or fine-tune existing 3D shapes. These approaches sacrifice volumetric detail and constrain design exploration, preventing true 3D design from scratch. In this paper, we propose a 3D Inverse Design (3DID) framework that directly navigates the 3D design space by coupling a continuous latent representation with a physics-aware optimization strategy. We first learn a unified physics–geometry embedding that compactly captures shape and physical field data in a continuous latent space. Then, we introduce a two-stage strategy to perform physics-aware optimization. In the first stage, a gradient-guided diffusion sampler explores the global latent manifold. In the second stage, an objectivedriven, topology-preserving refinement further sculpts each candidate toward the target objective. This enables 3DID to generate high-fidelity 3D geometries, outperforming existing methods in both solution quality and design versatility.

With the rapid development of the big data era, Vertical Federated Learning (VFL) has been widely applied to enable data collaboration while ensuring privacy protection. However, the ultrahigh dimensionality of features and the sparse data structures inherent in large-scale datasets introduce significant computational complexity. In this paper, we propose the Vertical Federated Feature Screening (VFS) algorithm, which effectively reduces computational, communication, and encryption costs. VFS is a two-stage feature screening procedure that proceeds from coarse to fine: the first stage quickly filters out irrelevant feature groups, followed by a more refined screening of individual features. It significantly reduces the resource demands of downstream tasks such as secure joint modeling or federated feature selection. This efficiency is particularly beneficial in scenarios with ultrahigh feature dimensionality or severe class imbalance in the response variable. The statistical and computational properties of VFS are rigorously established. Numerical simulations and real-world applications demonstrate its superior performance.

Despite its empirical success, the theoretical foundations of self-supervised contrastive learning (CL) are not yet fully established. In this work, we address this gap by showing that standard CL objectives implicitly approximate a supervised variant we call the negatives-only supervised contrastive loss (NSCL), which excludes same-class contrasts. We prove that the gap between the CL and NSCL losses vanishes as the number of semantic classes increases, under a bound that is both label-agnostic and architecture-independent. We characterize the geometric structure of the global minimizers of the NSCL loss: the learned representations exhibit augmentation collapse, within-class collapse, and class centers that form a simplex equiangular tight frame. We further introduce a new bound on the few-shot error of linear-probing. This bound depends on two measures of feature variability—within-class dispersion and variation along the line between class centers. We show that directional variation dominates the bound and that the within-class dispersion's effect diminishes as the number of labeled samples increases. These properties enable CL and NSCL-trained representations to support accurate few-shot label recovery using simple linear probes. Finally, we empirically validate our theoretical findings: the gap between CL and NSCL losses decays at a rate of $\mathcal{O}(\frac{1}{\#\text{classes}})$; the two losses are highly correlated; minimizing the CL loss implicitly brings the NSCL loss close to the value achieved by direct minimization; and the proposed few-shot error bound provides a tight estimate of probing performance in practice.

Neural Architecture Search (NAS) aims to identify high-performance networks within a defined search space. Training-free metrics have been proposed to estimate network performance without actual training, reducing NAS deployment costs. However, individual training-free metrics often capture only partial architectural features, and their estimation capabilities are different in various tasks. Combining multiple training-free metrics has been explored to enhance scalability across tasks. Yet, these methods typically optimize global metric combinations over the entire search space, overlooking the varying sensitivities of different architectures to specific metrics, which may limit the final architectures' performance. To address these challenges, we propose the Per-Architecture Training-Free Metric Optimization NAS (PO-NAS) algorithm. This algorithm: (a) Integrates multiple training-free metrics as auxiliary scores, dynamically optimizing their combinations using limited real-time training data, without relying on benchmarks; (b) Individually optimizes metric combinations for each architecture; (c) Integrates an evolutionary algorithm that leverages efficient predictions from surrogate models, enhancing search efficiency in large search spaces. Notably, PO-NAS combines the efficiency of training-free search with the robust performance of training-based evaluations. Extensive experiments demonstrate the effectiveness of our approach. Our code has been made publicly available at https://anonymous.4open.science/r/PO-NAS-2953.

Class-imbalanced learning (CIL) on tabular data is important in many real-world applications where the minority class holds the critical but rare outcomes. In this paper, we present CLIMB, a comprehensive benchmark for class-imbalanced learning on tabular data. CLIMB includes 73 real-world datasets across diverse domains and imbalance levels, along with unified implementations of 29 representative CIL algorithms. Built on a high-quality open-source Python package with unified API designs, detailed documentation, and rigorous code quality controls, CLIMB supports easy implementation and comparison between different CIL algorithms. Through extensive experiments, we provide practical insights on method accuracy and efficiency, highlighting the limitations of naive rebalancing, the effectiveness of ensembles, and the importance of data quality. Our code, documentation, and examples are available at https://github.com/ZhiningLiu1998/imbalanced-ensemble.

Designing de novo 3D molecules with desirable properties remains a fundamental challenge in drug discovery and molecular engineering. While diffusion models have demonstrated remarkable capabilities in generating high-quality 3D molecular structures, they often struggle to effectively control complex multi-objective constraints critical for real-world applications. In this study, we propose an uncertainty-aware Reinforcement Learning (RL) framework to guide the optimization of 3D molecular diffusion models toward multiple property objectives while enhancing the overall quality of the generated molecules. Our method leverages surrogate models with predictive uncertainty estimation to dynamically shape reward functions, facilitating balance across multiple optimization objectives. We comprehensively evaluate our framework across three benchmark datasets and multiple diffusion model architectures, consistently outperforming baselines for molecular quality and property optimization. Additionally, Molecular Dynamics (MD) simulations and ADMET profiling of top generated candidates indicate promising drug-like behavior and binding stability, comparable to known Epidermal Growth Factor Receptor (EGFR) inhibitors. Our results demonstrate the strong potential of RL-guided generative diffusion models for advancing automated molecular design.

We study the problem of creating strong, yet narrow, AI systems. While recent AI progress has been driven by the training of large general-purpose foundation models, the creation of smaller models specialized for narrow domains could be valuable for both efficiency and safety. In this work, we explore two challenges involved in creating such systems, having to do with basic properties of how neural networks learn and structure their representations. The first challenge regards when it is possible to train narrow models from scratch. Through experiments on a synthetic task, we find that it is sometimes necessary to train networks on a wide distribution of data to learn certain narrow skills within that distribution. This effect arises when skills depend on each other hierarchically, and training on a broad distribution introduces a curriculum which substantially accelerates learning. The second challenge regards how to transfer particular skills from large general models into small specialized models. We find that model skills are often not perfectly localized to a particular set of prunable components. However, we find that methods based on pruning can still outperform distillation. We investigate the use of a regularization objective to align desired skills with prunable components while unlearning unnecessary skills.

Over the last decade, ransomware detection has become a central topic in cybersecurity research. Due to ransomware's direct interaction with storage devices, analyzing I/O streams has become an effective detection method and represents a vital area of focus for research. A major challenge in this field is the lack of publicly accessible data featuring individual command labeling. To address this problem, we introduce the Command LEvel Annotated Ransomware (CLEAR) dataset, a large-scale collection of storage devices' stream data. The dataset comprises 1,045 TiB of I/O traffic data, featuring malicious traffic from 137 ransomware variants. It offers two orders of magnitude more I/O traffic data and one order of magnitude more ransomware variants than any other publicly accessible dataset. Importantly, it is the only dataset that individually labels each I/O command as either ransomware or benign activity. This labeling enables the use of advanced sequential models, which we show to outperform existing state-of-the-art models by up to 82% in data loss prevention. Additionally, this allows us to create new tasks, such as data recovery, by selectively reverting only the commands recognized as ransomware while preserving benign activity. The CLEAR dataset also includes supplementary auxiliary features derived from the data, which we demonstrate to improve performance through feature ablation studies. Lastly, a critical aspect of any ransomware detection model is its robustness to new, unseen ransomware variants, as new strains constantly emerge. Therefore, we propose a benchmark based on our dataset to evaluate performance against unknown ransomware samples and illustrate its application across different models.

Deep neural networks operating on non-Euclidean geometries have recently demonstrated impressive performance across various machine-learning applications. Several studies have extended the attention mechanism to different manifolds. However, most existing non-Euclidean attention models are tailored to specific geometries, limiting their applicability. On the other hand, recent studies show that several matrix manifolds, such as Symmetric Positive Definite (SPD), Symmetric Positive Semi-Definite (SPSD), and Grassmannian manifolds, admit gyrovector structures, which extend vector addition and scalar product into manifolds. Leveraging these properties, we propose a Gyro Attention (GyroAtt) framework over general gyrovector spaces, applicable to various matrix geometries. Empirically, we manifest GyroAtt on three gyro structures on the SPD manifold, three on the SPSD manifold, and one on the Grassmannian manifold. Extensive experiments on four electroencephalography (EEG) datasets demonstrate the effectiveness of our framework.

Deep neural networks often under-perform on tabular data due to their sensitivity to irrelevant features and a spectral bias toward smooth, low-frequency functions. These limitations hinder their ability to capture the sharp, high-frequency signals that often define tabular structure, especially under limited labeled samples. While self-supervised learning (SSL) offers promise in such settings, it remains challenging in tabular domains due to the lack of effective data augmentations. We propose a hybrid autoencoder that combines a neural encoder with an oblivious soft decision tree (OSDT) encoder, each guided by its own stochastic gating network that performs sample-specific feature selection. Together, these structurally different encoders and model-specific gating networks implement model-based augmentation, producing complementary input views tailored to each architecture. The two encoders, trained with a shared decoder and cross-reconstruction loss, learn distinct yet aligned representations that reflect their respective inductive biases. During training, the OSDT encoder (robust to noise and effective at modeling localized, high-frequency structure) guides the neural encoder toward representations more aligned with tabular data. At inference, only the neural encoder is used, preserving flexibility and SSL compatibility. Spectral analysis highlights the distinct inductive biases of each encoder. Our method achieves consistent gains in low-label classification and regression across diverse tabular datasets, outperforming deep and tree-based supervised baselines.

The recent success of generative AI highlights the crucial role of high-quality human feedback in building trustworthy AI systems. However, the increasing use of large language models (LLMs) by crowdsourcing workers poses a significant challenge: datasets intended to reflect human input may be compromised by LLM-generated responses. Existing LLM detection approaches often rely on high-dimensional training data such as text, making them unsuitable for structured annotation tasks like multiple-choice labeling. In this work, we investigate the potential of peer prediction --- a mechanism that evaluates the information within workers' responses --- to mitigate LLM-assisted cheating in crowdsourcing with a focus on annotation tasks. Our method quantifies the correlations between worker answers while conditioning on (a subset of) LLM-generated labels available to the requester. Building on prior research, we propose a training-free scoring mechanism with theoretical guarantees under a novel model that accounts for LLM collusion. We establish conditions under which our method is effective and empirically demonstrate its robustness in detecting low-effort cheating on real-world crowdsourcing datasets.

Many real-world black-box optimization problems have multiple conflicting objectives. Rather than attempting to approximate the entire set of Pareto-optimal solutions, interactive preference learning, i.e., optimization with a decision maker in the loop, allows to focus the search on the most relevant subset. However, few previous studies have exploited the fact that utility functions are usually monotonic. In this paper, we address the Bayesian Optimization with Preference Exploration (BOPE) problem and propose using a neural network ensemble as a utility surrogate model. This approach naturally integrates monotonicity and allows to learn the decision maker's preferences from pairwise comparisons. Our experiments demonstrate that the proposed method outperforms state-of-the-art approaches and exhibits robustness to noise in utility evaluations. An ablation study highlights the critical role of monotonicity in enhancing performance.

Self-supervised learning (SSL) has emerged as a powerful paradigm for learning representations without labeled data, often by enforcing invariance to input transformations such as rotations or blurring. Recent studies have highlighted two pivotal properties for effective representations: (i) avoiding dimensional collapse-where the learned features occupy only a low-dimensional subspace, and (ii) enhancing uniformity of the induced distribution. In this work, we introduce T-REGS, a simple regularization framework for SSL based on the length of the Minimum Spanning Tree (MST) over the learned representation. We provide theoretical analysis demonstrating that T-REGS simultaneously mitigates dimensional collapse and promotes distribution uniformity on arbitrary compact Riemannian manifolds. Several experiments on synthetic data and on classical SSL benchmarks validate the effectiveness of our approach at enhancing representation quality.

Neural scaling laws suggest that the test error of large language models trained online decreases polynomially as the model size and data size increase. However, such scaling can be unsustainable when running out of new data. In this work, we show that data reuse can improve existing scaling laws in linear regression. Specifically, we derive sharp test error bounds on $M$-dimensional linear models trained by multi-pass *stochastic gradient descent* (multi-pass SGD) on $N$ data with sketched features. Assuming that the data covariance has a power-law spectrum of degree $a$, and that the true parameter follows a prior with an aligned power-law spectrum of degree $b-a$ (with $a > b > 1$), we show that multi-pass SGD achieves a test error of $\Theta(M^{1-b} + L^{(1-b)/a})$, where $L \lesssim N^{a/b}$ is the number of iterations. In the same setting, one-pass SGD only attains a test error of $\Theta(M^{1-b} + N^{(1-b)/a})$ (see, e.g., Lin et al., 2024). This suggests an improved scaling law via data reuse (i.e., choosing $L>N$) in data-constrained regimes. Numerical simulations are also provided to verify our theoretical findings.

Dataset distillation seeks to synthesize a compact distilled dataset, enabling models trained on it to achieve performance comparable to models trained on the full dataset. Recent methods for large-scale datasets focus on matching global distributional statistics (e.g., mean and variance), but overlook critical instance-level characteristics and intraclass variations, leading to suboptimal generalization. We address this limitation by reformulating dataset distillation as an Optimal Transport (OT) distance minimization problem, enabling fine-grained alignment at both global and instance levels throughout the pipeline. OT offers a geometrically faithful framework for distribution matching. It effectively preserves local modes, intra-class patterns, and fine-grained variations that characterize the geometry of complex, high-dimensional distributions. Our method comprises three components tailored for preserving distributional geometry: (1) OT-guided diffusion sampling, which aligns latent distributions of real and distilled images; (2) label-image-aligned soft relabeling, which adapts label distributions based on the complexity of distilled image distributions; and (3) OT-based logit matching, which aligns the output of student models with soft-label distributions. Extensive experiments across diverse architectures and large-scale datasets demonstrate that our method consistently outperforms state-of-the-art approaches in an efficient manner, achieving at least 4\% accuracy improvement under IPC=10 settings for each architecture on ImageNet-1K.

Model-free optimization methods typically rely on cost samples gathered by perturbing the current solution estimate along a finite and fixed set of directions. However, at each iteration, only the current cost samples are used, while potentially informative, previously collected samples are discarded. In this work, we challenge this conventional approach by introducing a simple yet effective memory mechanism that maintains an auxiliary vector of iteratively updated cost samples. By leveraging this stored information, our method estimates descent directions through an averaging of all perturbing directions weighted by the auxiliary vector components. This results in a faster convergence without increasing the number of function queries. By interpreting the resulting algorithm as a time-varying dynamical system, we are able to establish its convergence properties in the strongly convex case. In particular, by using tools from system theory based on timescale separation, we are able to guarantee a linear convergence rate toward an arbitrarily small neighborhood of the optimal solution. Numerical simulations on regression problems demonstrate that the proposed approach significantly outperforms existing model-free optimization methods.

In this paper, we pioneer the idea of implicit decomposition. And based on this idea, we propose a powerful decomposition-based enhancement framework, namely DecompNet. Our method converts the time series decomposition into an implicit process, where it can give a time series model the decomposition-related knowledge during inference, even though this model does not actually decompose the input time series. Thus, our DecompNet can enable a model to inherit the performance promotion brought by time series decomposition but will not introduce any additional inference costs, successfully enhancing the model performance while enjoying better efficiency. Experimentally, our DecompNet exhibits promising enhancement capability and compelling framework generality. Especially, it can also enhance the performance of the latest and state-of-the-art models, greatly pushing the performance limit of time series forecasting. Through comprehensive comparisons, DecompNet also shows excellent performance and efficiency superiority, making the decomposition-based enhancement framework surpass the well-recognized normalization-based frameworks for the first time. Code is available at this repository: https://github.com/luodhhh/DecompNet.