NeurIPS 2025 论文列表

Conformal prediction offers a distribution-free framework for constructing prediction sets with coverage guarantees. In practice, multiple valid conformal prediction sets may be available, arising from different models or methodologies. However, selecting the most desirable set, such as the smallest, can invalidate the coverage guarantees. To address this challenge, we propose a stability-based approach that ensures coverage for the selected prediction set. We extend our results to the online conformal setting, propose several refinements in settings where additional structure is available, and demonstrate its effectiveness through experiments.

We present the Electronic Tensor Reconstruction Algorithm (ELECTRA) - an equivariant model for predicting electronic charge densities using floating orbitals. Floating orbitals are a long-standing concept in the quantum chemistry community that promises more compact and accurate representations by placing orbitals freely in space, as opposed to centering all orbitals at the position of atoms. Finding the ideal placement of these orbitals requires extensive domain knowledge, though, which thus far has prevented widespread adoption. We solve this in a data-driven manner by training a Cartesian tensor network to predict the orbital positions along with orbital coefficients. This is made possible through a symmetry-breaking mechanism that is used to learn position displacements with lower symmetry than the input molecule while preserving the rotation equivariance of the charge density itself. Inspired by recent successes of Gaussian Splatting in representing densities in space, we are using Gaussian orbitals and predicting their weights and covariance matrices. Our method achieves a state-of-the-art balance between computational efficiency and predictive accuracy on established benchmarks. Furthermore, ELECTRA is able to lower the compute time required to arrive at converged DFT solutions - initializing calculations using our predicted densities yields an average 50.72 % reduction in self-consistent field (SCF) iterations on unseen molecules.

The Forward-Forward (FF) learning algorithm provides a bottom-up alternative to backpropagation (BP) for training neural networks, relying on a layer-wise "goodness" function with well-designed negative samples for contrastive learning. Existing goodness functions are typically defined as the sum of squared postsynaptic activations, neglecting correlated variability between neurons. In this work, we propose a novel goodness function termed dimensionality compression that uses the effective dimensionality (ED) of fluctuating neural responses to incorporate second-order statistical structure. Our objective minimizes ED for noisy copies of individual inputs while maximizing it across the sample distribution, promoting structured representations without the need to prepare negative samples. We demonstrate that this formulation achieves competitive performance compared to other non-BP methods. Moreover, we show that noise plays a constructive role that can enhance generalization and improve inference when predictions are derived from the mean of squared output, which is equivalent to making predictions based on an energy term. Our findings contribute to the development of more biologically plausible learning algorithms and suggest a natural fit for neuromorphic computing, where stochasticity is a computational resource rather than a nuisance. The code is available at https://github.com/ZhichaoZhu/StochasticForwardForward.

Even in controlled settings, understanding instance-wise geometries is a challenging task for a wide range of visual models. Although specialized systems exist, modern arts rely on expensive input formats (category labels, binary segmentation masks) and inference costs (a quadratic amount of forward passes). We mitigate these limitations by proposing InstaFormer, a network capable of holistic order prediction. That is, solely given an input RGB image, InstaFormer returns the full occlusion and depth orderings for all the instances in the scene in a single forward pass. At its core, InstaFormer relies on interactions between object queries and latent mask descriptors that semantically represent the same objects while carrying complementary information. We comprehensively benchmark and ablate our approach to highlight its effectiveness. Our code and models are open-source and available at this URL: https://github.com/SNU-VGILab/InstaOrder.

Personalized federated learning addresses data heterogeneity across distributed agents but lacks uncertainty quantification that is both agent-specific and instance-specific, which is a critical requirement for risk-sensitive applications. We propose personalized federated conformal prediction (PFCP), a novel framework that combines personalized federated learning with conformal prediction to provide statistically valid agent-personalized prediction sets with instance-localization. By leveraging privacy-preserving knowledge transfer from other source agents, PFCP ensures marginal coverage guarantees for target agents while significantly improving conditional coverage performance on individual test instances, which has been validated by extensive experiments.

After deployment, machine learning models often experience performance degradation due to shifts in data distribution. It is challenging to assess post-deployment performance accurately when labels are missing or delayed. Existing proxy methods, such as data drift detection, fail to measure the effects of these shifts adequately. To address this, we introduce a new method for evaluating binary classification models on unlabeled tabular data that accurately estimates model performance under covariate shift and call it Probabilistic Adaptive Performance Estimation (PAPE). It can be applied to any performance metric defined with elements of the confusion matrix. Crucially, PAPE operates independently of the original model, relying only on its predictions and probability estimates, and does not need any assumptions about the nature of covariate shift, learning directly from data instead. We tested PAPE using over 900 dataset-model combinations from US census data, assessing its performance against several benchmarks through various metrics. Our findings show that PAPE outperforms other methodologies, making it a superior choice for estimating the performance of binary classification models.

Visual autoregressive modeling has recently demonstrated potential in image tasks by enabling coarse-to-fine, next-level prediction. Most indoor 3D occupancy prediction methods, however, continue to rely on dense voxel grids and convolution-heavy backbones, which incur high computational costs when applying such coarse-to-fine frameworks. In contrast, cost-efficient alternatives based on Gaussian representations—particularly in the context of multi-scale autoregression—remain underexplored. To bridge this gap, we propose DFGauss, a dynamic focused masking framework for multi-scale 3D Gaussian representation. Unlike conventional approaches that refine voxel volumes or 2D projections, DFGauss directly operates in the 3D Gaussian parameter space, progressively refining representations across resolutions under hierarchical supervision. Each finer-scale Gaussian is conditioned on its coarser-level counterpart, forming a scale-wise autoregressive process. To further enhance efficiency, we introduce an importance-guided refinement strategy that selectively propagates informative Gaussians across scales, enabling spatially adaptive detail modeling. Experiments on 3D occupancy benchmarks demonstrate that DFGauss achieves competitive performance, highlighting the promise of autoregressive modeling for scalable 3D occupancy prediction.

Matrix preconditioning is a critical technique to accelerate the solution of linear systems, where performance heavily depends on the selection of preconditioning parameters. Traditional parameter selection approaches often define fixed constants for specific scenarios. However, they rely on domain expertise and fail to consider the instance-wise features for individual problems, limiting their performance. In contrast, machine learning (ML) approaches, though promising, are hindered by high inference costs and limited interpretability. To combine the strengths of both approaches, we propose a symbolic discovery framework—namely, **Sym**bolic **Ma**trix **P**reconditioning (**SymMaP**)—to learn efficient symbolic expressions for preconditioning parameters. Specifically, we employ a neural network to search the high-dimensional discrete space for expressions that can accurately predict the optimal parameters. The learned expression allows for high inference efficiency and excellent interpretability (expressed in concise symbolic formulas), making it simple and reliable for deployment. Experimental results show that SymMaP consistently outperforms traditional strategies across various benchmarks.

Deep neural networks have been criticized as fundamentally *statistical* systems that fail to capture causal structure and perform causal reasoning. Here we demonstrate that a GPT-style transformer trained for next-token prediction can simultaneously discover instances of linear Gaussian structural causal models (SCMs) and learn to answer counterfactual queries about those SCMs. First, we show that the network generalizes to counterfactual queries about SCMs for which it has seen interventional data but not any examples of counterfactual inference. The network must, thus, have successfully composed discovered causal structures with a learned counterfactual inference algorithm. Second, we decode the implicit “mental” SCM from the network's residual stream activations and manipulate it using gradient descent with predictable effects on the network's output. Our results suggest that statistical prediction may be sufficient to drive the emergence of internal causal models and causal inference capacities in deep neural networks.

Despite their proficiency in various language tasks, Large Language Models (LLMs) struggle with combinatorial problems like Satisfiability, Traveling Salesman Problem, or even basic arithmetic. We address this gap through a novel approach for solving problems in the class NP. We focus on the paradigmatic task of Sudoku and achieve state-of-the-art accuracy (99\%) compared to prior neuro-symbolic approaches. Unlike prior work that used custom architectures, our method employs a vanilla decoder-only Transformer (GPT-2) without external tools or function calling. Our method integrates imitation learning of simple Sudoku rules with an explicit Depth-First Search (DFS) exploration strategy involving informed guessing and backtracking. Moving beyond imitation learning, we seek to minimize the number of guesses until reaching a solution. We provide a rigorous analysis of this setup by formalizing its connection to a contextual variant of $\textit{Min-Sum Set Cover}$, a well-studied problem in algorithms and stochastic optimization.

We introduce Cycle-Sync, a robust and global framework for estimating camera poses (both rotations and locations). Our core innovation is a location solver that adapts message-passing least squares (MPLS) - originally developed for group synchronization - to the camera localization setting. We modify MPLS to emphasize cycle-consistent information, redefine cycle consistencies using estimated distances from previous iterations, and incorporate a Welsch-type robust loss. We establish the strongest known deterministic exact-recovery guarantee for camera location estimation, demonstrating that cycle consistency alone enables the lowest sample complexity to date. To further boost robustness, we introduce a plug-and-play outlier rejection module inspired by robust subspace recovery, and we fully integrate cycle consistency into MPLS for rotation averaging. Our global approach avoids the need for bundle adjustment. Experiments on synthetic and real datasets show that Cycle-Sync consistently outperforms leading pose estimators, including full structure-from-motion pipelines with bundle adjustment.

3D Semantic Scene Graph Prediction aims to detect objects and their semantic relationships in 3D scenes, and has emerged as a crucial technology for robotics and AR/VR applications. While previous research has addressed dataset limitations and explored various approaches including Open-Vocabulary settings, they frequently fail to optimize the representational capacity of object and relationship features, showing excessive reliance on Graph Neural Networks despite insufficient discriminative capability. In this work, we demonstrate through extensive analysis that the quality of object features plays a critical role in determining overall scene graph accuracy. To address this challenge, we design a highly discriminative object feature encoder and employ a contrastive pretraining strategy that decouples object representation learning from the scene graph prediction. This design not only enhances object classification accuracy but also yields direct improvements in relationship prediction. Notably, when plugging in our pretrained encoder into existing frameworks, we observe substantial performance improvements across all evaluation metrics. Additionally, whereas existing approaches have not fully exploited the integration of relationship information, we effectively combine both geometric and semantic features to achieve superior relationship prediction. Comprehensive experiments on the 3DSSG dataset demonstrate that our approach significantly outperforms previous state-of-the-art methods. Our code is publicly available at https://github.com/VisualScienceLab-KHU/OCRL-3DSSG-Codes.

Stream networks, a unique class of spatiotemporal graphs, exhibit complex directional flow constraints and evolving dependencies, making uncertainty quantification a critical yet challenging task. Traditional conformal prediction methods struggle in this setting due to the need for joint predictions across multiple interdependent locations and the intricate spatio-temporal dependencies inherent in stream networks. Existing approaches either neglect dependencies, leading to overly conservative predictions, or rely solely on data-driven estimations, failing to capture the rich topological structure of the network. To address these challenges, we propose Spatio-Temporal Adaptive Conformal Inference (STACI), a novel framework that integrates network topology and temporal dynamics into the conformal prediction framework. STACI introduces a topology-aware nonconformity score that respects directional flow constraints and dynamically adjusts prediction sets to account for temporal distributional shifts. We provide theoretical guarantees on the validity of our approach and demonstrate its superior performance on both synthetic and real-world datasets. Our results show that STACI effectively balances prediction efficiency and coverage, outperforming existing conformal prediction methods for stream networks.

Time series forecasting plays a pivotal role in critical domains such as energy management and financial markets. Although deep learning-based approaches (e.g., MLP, RNN, Transformer) have achieved remarkable progress, the prevailing "long-sequence information gain hypothesis" exhibits inherent limitations. Through systematic experimentation, this study reveals a counterintuitive phenomenon: appropriately truncating historical data can paradoxically enhance prediction accuracy, indicating that existing models learn substantial redundant features (e.g., noise or irrelevant fluctuations) during training, thereby compromising effective signal extraction. Building upon information bottleneck theory, we propose an innovative solution termed Adaptive Masking Loss with Representation Consistency (AMRC), which features two core components: 1) Dynamic masking loss, which adaptively identified highly discriminative temporal segments to guide gradient descent during model training; 2) Representation consistency constraint, which stabilized the mapping relationships among inputs, labels, and predictions. Experimental results demonstrate that AMRC effectively suppresses redundant feature learning while significantly improving model performance. This work not only challenges conventional assumptions in temporal modeling but also provides novel theoretical insights and methodological breakthroughs for developing efficient and robust forecasting models. We have made our code available at \url{https://github.com/MazelTovy/AMRC}.

Given a large pool of unlabelled data and a smaller amount of labels, prediction-powered inference (PPI) leverages machine learning predictions to increase the statistical efficiency of confidence interval procedures based solely on labelled data, while preserving fixed-time validity. In this paper, we extend the PPI framework to the sequential setting, where labelled and unlabelled datasets grow over time. Exploiting Ville's inequality and the method of mixtures, we propose prediction-powered confidence sequence procedures that are asymptotically valid uniformly over time and naturally accommodate prior knowledge on the quality of the predictions to further boost efficiency. We carefully illustrate the design choices behind our method and demonstrate its effectiveness in real and synthetic examples.

We introduce FlowMixer, a single-layer neural architecture that leverages constrained matrix operations to model structured spatiotemporal patterns with enhanced interpretability. FlowMixer incorporates non-negative matrix mixing layers within a reversible mapping framework—applying transforms before mixing and their inverses afterward. This shape-preserving design enables a Kronecker-Koopman eigenmodes framework that bridges statistical learning with dynamical systems theory, providing interpretable spatiotemporal patterns and facilitating direct algebraic manipulation of prediction horizons without retraining. The architecture's semi-group property enables this single layer to mathematically represent any depth through composition, eliminating depth search entirely. Extensive experiments across diverse domains demonstrate FlowMixer's long-horizon forecasting capabilities while effectively modeling physical phenomena such as chaotic attractors and turbulent flows. Our results achieve performance matching state-of-the-art methods while offering superior interpretability through directly extractable eigenmodes. This work suggests that architectural constraints can simultaneously maintain competitive performance and enhance mathematical interpretability in neural forecasting systems.

Motivated by the recently shown connection between self-attention and (kernel) principal component analysis (PCA), we revisit the fundamentals of PCA. Using the difference-of-convex (DC) framework, we present several novel formulations and provide new theoretical insights. In particular, we show the kernelizability and out-of-sample applicability for a PCA-like family of problems. Moreover, we uncover that simultaneous iteration, which is connected to the classical QR algorithm, is an instance of the difference-of-convex algorithm (DCA), offering an optimization perspective on this longstanding method. Further, we describe new algorithms for PCA and empirically compare them with state-of-the-art methods. Lastly, we introduce a kernelizable dual formulation for a robust variant of PCA that minimizes the $l_1$-deviation of the reconstruction errors.

Deepfake detection remains a pressing challenge, particularly in real-world settings where smartphone-captured media from digital screens often introduces Moiré artifacts that can distort detection outcomes. This study systematically evaluates state-of-the-art (SOTA) deepfake detectors on Moiré-affected videos—an issue that has received little attention. We collected a dataset of 12,832 videos, spanning 35.64 hours, from Celeb-DF, DFD, DFDC, UADFV, and FF++ datasets, capturing footage under diverse real-world conditions, including varying screens, smartphones, lighting setups, and camera angles. To further examine the influence of Moiré patterns on deepfake detection, we conducted additional experiments using our DeepMoiréFake, referred to as (DMF) dataset, and two synthetic Moiré generation techniques. Across 15 top-performing detectors, our results show that Moiré artifacts degrade performance by as much as 25.4\%, while synthetically generated Moiré patterns lead to a 21.4\% drop in accuracy. Surprisingly, demoiréing methods, intended as a mitigation approach, instead worsened the problem, reducing accuracy by up to 16\%. These findings underscore the urgent need for detection models that can robustly handle Moiré distortions alongside other real-world challenges, such as compression, sharpening, and blurring. By introducing the DMF dataset, we aim to drive future research toward closing the gap between controlled experiments and practical deepfake detection.

Autoregressive models (ARMs) show strong capabilities in many domains but face challenges with planning and complex reasoning due to their sequential generation. Masked diffusion models (MDMs) address these issues by enabling controllable, any-order, and parallel generation but encounter training difficulties as token prediction complexity varies with unmasked token positions. This work identifies two key characteristics of efficient MDM sampling paths: prioritizing tokens near unmasked ones and generating subsequence earlier in reasoning. We propose the Simple Path Masked Diffusion Model (SPMDM), which partitions sequences into fixed-length, non-overlapping subsequences and applies varying noise scales to learn token-level and cross-subsequence dependencies. Experiments on synthetic data and tasks like Countdown and Sudoku show SPMDM captures structural rules effectively, significantly outperforming existing MDMs and ARMs, with competitive results on broader reasoning benchmarks.