NeurIPS 2025 Papers

We study the fundamental problem of calibrating a linear binary classifier of the form \(\sigma(\hat{w}^\top x)\), where the feature vector \(x\) is Gaussian, \(\sigma\) is a link function, and \(\hat{w}\) is an estimator of the true linear weight $w^\star$. By interpolating with a noninformative \emph{chance classifier}, we construct a well-calibrated predictor whose interpolation weight depends on the angle \(\angle(\hat{w}, w_\star)\) between the estimator \(\hat{w}\) and the true linear weight \(w_\star\). We establish that this angular calibration approach is provably well-calibrated in a high-dimensional regime where the number of samples and features both diverge, at a comparable rate. The angle \(\angle(\hat{w}, w_\star)\) can be consistently estimated. Furthermore, the resulting predictor is uniquely \emph{Bregman-optimal}, minimizing the Bregman divergence to the true label distribution within a suitable class of calibrated predictors. Our work is the first to provide a calibration strategy that satisfies both calibration and optimality properties provably in high dimensions. Additionally, we identify conditions under which a classical Platt-scaling predictor converges to our Bregman-optimal calibrated solution. Thus, Platt-scaling also inherits these desirable properties provably in high dimensions.

We consider the following question: given a submodular or supermodular set function $f:2^V \to \mathbb{R}$, how should one minimize or maximize its average value $f(S)/|S|$ over non-empty subsets $S\subseteq V$? This problem generalizes several well-known objectives including Densest Subgraph (DSG), Densest Supermodular Set (DSS), and Submodular Function Minimization (SFM). Motivated by recent applications [39, 31], we formalize two new broad problems: the Unrestricted Sparsest Submodular Set (USSS) and Unrestricted Densest Supermodular Set (UDSS) which allow negative and non-monotone functions. Using classical results we observe that DSS, SFM, USSS, UDSS, and MNP are all equivalent under strongly polynomial-time reductions. This equivalence enables algorithmic cross-over: methods designed for one problem can be repurposed to solve others efficiently. In particular we use the perspective of the minimum norm point in the base polyhedron of a sub/supermodular function which, via Fujishige's results, yields the dense decomposition as a byproduct. Via this perspective we show that a recent converging heuristic for DSS, \textsc{SuperGreedy++} [15, 29], and Wolfe’s minimum norm point algorithm are both universal solvers for all of these problems. On the theoretical front, we explain the observation made in recent work [39, 31] that \textsc{SuperGreedy++} appears to work well even in settings beyond DSS. Surprisingly, we also show that this simple algorithm can be used for Submodular Function Minimization, including for example that it can act as an effective minimum $st$ cut algorithm. On the empirical front, we explore the utility of several different algorithms including Fujishige-Wolfe min-norm point algorithm for recent problems. We conduct over 400 experiments across seven problem types and large-scale synthetic and real-world datasets (up to $\approx 100$ million edges). Our results reveal that methods historically considered inefficient, such as convex-programming methods, flow-based solvers, and Fujishige-Wolfe’s algorithm, outperform state-of-the-art task-specific baselines by orders of magnitude on concrete problems like HNSN [39]. These findings challenge prevailing assumptions and demonstrate that with the right framing, general optimization algorithms can be both scalable and state-of-the-art for supermodular and submodular ratio problems.

How to design reinforcement learning (RL) tasks that effectively unleash the reasoning capability of large language models (LLMs) remains an open question. Existing RL tasks (e.g., math, programming, and constructing reasoning tasks) suffer from three key limitations: (1) Scalability. They rely heavily on human annotation or expensive LLM synthesis to generate sufficient training data. (2) Verifiability. LLMs' outputs are hard to verify automatically and reliably. (3) Controllable Difficulty. Most tasks lack fine-grained difficulty control, making it hard to train LLMs to develop reasoning ability from easy to hard. To address these limitations, we propose Saturn, a SAT-based RL framework that uses Boolean Satisfiability (SAT) problems to train and evaluate LLMs reasoning. Saturn enables scalable task construction, rule-based verification, and precise difficulty control. Saturn designs a curriculum learning pipeline that continuously improves LLMs' reasoning capability by constructing SAT tasks of increasing difficulty and training LLMs from easy to hard. To ensure stable training, we design a principled mechanism to control difficulty transitions. We introduce Saturn-2.6k, a dataset of 2,660 SAT problems with varying difficulty. It supports the evaluation of how LLM reasoning changes with problem difficulty. We apply Saturn to DeepSeek-R1-Distill-Qwen and obtain Saturn-1.5B and Saturn-7B. We achieve several notable results: (1) On SAT problems, Saturn-1.5B and Saturn-7B achieve average pass@3 improvements of +14.0 and +28.1, respectively. (2) On math and programming tasks, Saturn-1.5B and Saturn-7B improve average scores by +4.9 and +1.8 on benchmarks (e.g., AIME, LiveCodeBench). (3) Compared to the state-of-the-art (SOTA) approach in constructing RL tasks, Saturn achieves further improvements of +8.8\%. We release the source code, data, and models to support future research.

While emotional text-to-speech (TTS) has made significant progress, most existing research remains limited to utterance-level emotional expression and fails to support word-level control. Achieving word-level expressive control poses fundamental challenges, primarily due to the complexity of modeling multi-emotion transitions and the scarcity of annotated datasets that capture intra-sentence emotional and prosodic variation. In this paper, we propose WeSCon, the first self-training framework that enables word-level control of both emotion and speaking rate in a pretrained zero-shot TTS model, without relying on datasets containing intra-sentence emotion or speed transitions. Our method introduces a transition-smoothing strategy and a dynamic speed control mechanism to guide the pretrained TTS model in performing word-level expressive synthesis through a multi-round inference process. To further simplify the inference, we incorporate a dynamic emotional attention bias mechanism and fine-tune the model via self-training, thereby activating its ability for word-level expressive control in an end-to-end manner. Experimental results show that WeSCon effectively overcomes data scarcity, achieving state-of-the-art performance in word-level emotional expression control while preserving the strong zero-shot synthesis capabilities of the original TTS model.

We initiate the study of multidimensional Bayesian utility maximization, focusing on the unit-demand setting where values are i.i.d. across both items and buyers. The seminal result of Hartline and Roughgarden '08 studies simple, information-robust mechanisms that maximize utility for $n$ i.i.d. agents and $m$ identical items via an approximation to social welfare as an upper bound, and they prove this gap between optimal utility and social welfare is $\Theta(1+\log{n/m})$ in this setting. We extend these results to the multidimensional setting. To do so, we develop simple, prior-independent, approximately-optimal mechanisms, targeting the simplest benchmark of optimal welfare. We give a $(1-1/e)$-approximation when there are more items than buyers, and a $\Theta(\log{n/m})$-approximation when there are more buyers than items, and we prove that this bound is tight in both $n$ and $m$ by reducing the i.i.d. unit-demand setting to the identical items setting. Finally, we include an extensive discussion section on why Bayesian utility maximization is a promising research direction. In particular, we characterize complexities in this setting that defy our intuition from the welfare and revenue literature, and motivate why coming up with a better benchmark than welfare is a hard problem itself.

Tabular data have been playing a vital role in diverse real-world fields, including healthcare, finance, etc. With the recent success of Large Language Models (LLMs), early explorations of extending LLMs to the domain of tabular data have been developed. Most of these LLM-based methods typically first serialize tabular data into natural language descriptions, and then tune LLMs or directly infer on these serialized data. However, these methods suffer from two key inherent issues: (i) data perspective: existing data serialization methods lack universal applicability for structured tabular data, and may pose privacy risks through direct textual exposure, and (ii) model perspective: LLM fine-tuning methods struggle with tabular data, and in-context learning scalability is bottle-necked by input length constraints (suitable for few-shot learning). This work explores a novel direction of integrating LLMs into tabular data through logical decision tree rules as intermediaries, proposing a decision tree enhancer with LLM-derived rule for tabular prediction, DeLTa. The proposed DeLTa avoids tabular data serialization, and can be applied to full data learning setting without LLM fine-tuning. Specifically, we leverage the reasoning ability of LLMs to redesign an improved rule given a set of decision tree rules. Furthermore, we provide a calibration method for original decision trees via new generated rule by LLM, which approximates the error correction vector to steer the original decision tree predictions in the direction of ``errors'' reducing. Finally, extensive experiments on diverse tabular benchmarks show that our method achieves state-of-the-art performance.

Spatiotemporal trajectory data is crucial for various traffic-related applications. However, issues such as device malfunctions and network instability often result in sparse trajectories that lose detailed movement information compared to their dense counterparts. Recovering missing points in sparse trajectories is thus essential. Despite recent progress, three challenges remain. First, the lack of large-scale dense trajectory datasets hinders the training of a trajectory recovery model. Second, the varying spatiotemporal correlations in sparse trajectories make it hard to generalize across different sampling intervals. Third, extracting road conditions for missing points is non-trivial. To address these challenges, we propose $\textit{PLMTrajRec}$, a novel trajectory recovery model. It leverages the scalability of a pre-trained language model (PLM) and can effectively recover trajectories by fine-tuning with small-scale dense trajectory datasets. To handle different sampling intervals in sparse trajectories, we first convert sampling intervals and movement features into prompts for the PLM to understand. We then introduce a trajectory encoder to unify trajectories of varying intervals into a single interval. To extract road conditions for missing points, we propose an area flow-guided implicit trajectory prompt that represents traffic conditions in each region, and a road condition passing mechanism that infers the road conditions of missing points using the observed ones. Experiments on four public trajectory datasets with three sampling intervals demonstrate the effectiveness, scalability, and generalization ability of PLMTrajRec. Code is available at https://github.com/wtl52656/PLMTrajRec.

We develop an analytical framework for understanding how the learned distribution evolves during diffusion model training. Leveraging the Gaussian equivalence principle, we derived exact solutions for the gradient-flow dynamics of weights in one or two layer linear or linear convolutional denoiser settings with arbitrary data, where linear networks converge along principal components, and convolutional networks converge along Fourier modes. Remarkably, these solutions allow us to derive the generated distribution in closed-form and its KL-divergence through training. These analytical results expose a pronounced \emph{spectral bias}, i.e. for both weights and generated distributions, the convergence time of a mode follows an inverse power law of its variance. Empirical experiments on both Gaussian and natural image datasets demonstrate that the power-law spectral bias—remain robust even when using deeper or convolutional architectures. Our results underscore the importance of the data covariance in dictating the order and rate at which diffusion models learn different modes of the data, providing potential explanations of why earlier stopping could lead to incorrect details in image generative model.

Visual-spatial understanding, the ability to infer object relationships and layouts from visual input, is fundamental to downstream tasks such as robotic navigation and embodied interaction. However, existing methods face spatial uncertainty and data scarcity, limiting the 3D spatial reasoning capability of pre-trained vision-language models (VLMs). To address these challenges, we present a unified framework for enhancing 3D spatial reasoning in pre-trained VLMs without modifying their architecture. This framework combines SpatialMind, a structured prompting strategy that decomposes complex scenes and questions into interpretable reasoning steps, with ScanForgeQA, a scalable question-answering dataset built from diverse 3D simulation scenes through an automated construction process designed for fine-tuning. Extensive experiments across multiple benchmarks demonstrate the individual and combined effectiveness of our prompting and fine-tuning strategies, and yield insights that may inspire future research on visual-spatial understanding.

Gradient-based algorithms are a cornerstone of artificial neural network training, yet it remains unclear whether biological neural networks use similar gradient-based strategies during learning. Experiments often discover a diversity of synaptic plasticity rules, but whether these amount to an approximation to gradient descent is unclear. Here we investigate a previously overlooked possibility: that learning dynamics may include fundamentally non-gradient "curl"-like components while still being able to effectively optimize a loss function. Curl terms naturally emerge in networks with excitatory-inhibitory connectivity or Hebbian/anti-Hebbian plasticity, resulting in learning dynamics that cannot be framed as gradient descent on any objective. To investigate the impact of these curl terms, we analyze feedforward networks within an analytically tractable student-teacher framework, systematically introducing non-gradient dynamics through rule-flipped neurons. Small curl terms preserve the stability of the original solution manifold, resulting in learning dynamics similar to gradient descent. Beyond a critical value, strong curl terms destabilize the solution manifold. Depending on the network architecture, this loss of stability can lead to chaotic learning dynamics that destroy performance. In other cases, the curl terms can counterintuitively speed up learning compared to gradient descent by allowing the weight dynamics to escape saddles by temporarily ascending the loss. Our results identify specific architectures capable of supporting robust learning via diverse learning rules, providing an important counterpoint to normative theories of gradient-based learning in neural networks.

Machine learning interatomic potentials (MLIPs) have revolutionized molecular and materials modeling, but existing benchmarks suffer from data leakage, limited transferability, and an over-reliance on error-based metrics tied to specific density functional theory (DFT) references. We introduce MLIP Arena, a benchmark platform that evaluates force field performance based on physics awareness, chemical reactivity, stability under extreme conditions, and predictive capabilities for thermodynamic properties and physical phenomena. By moving beyond static DFT references and revealing the important failure modes of current foundation MLIPs in real-world settings, MLIP Arena provides a reproducible framework to guide the next-generation MLIP development toward improved predictive accuracy and runtime efficiency while maintaining physical consistency. The Python package and online leaderboard are available at https://github.com/atomind-ai/mlip-arena.

Recent advancements in video generation have achieved impressive motion realism, yet they often overlook character-driven storytelling, a crucial task for automated film, animation generation. We introduce Talking Characters, a more realistic task to generate talking character animations directly from speech and text. Unlike talking head tasks, Talking Characters aims at generating the full portrait of one or more characters beyond the facial region. In this paper, we propose MoCha, the first of its kind to generate talking characters. To ensure precise synchronization between video and speech, we propose a localized audio attention mechanism that effectively aligns speech and video tokens. To address the scarcity of large-scale speech-labelled video datasets, we introduce a joint training strategy that leverages both speech-labelled and text-labelled video data, significantly improving generalization across diverse character actions. We also design structured prompt templates with character tags, enabling, for the first time, multi-character conversation with turn-based dialogue—allowing AI-generated characters to engage in context-aware conversations with cinematic coherence. Extensive qualitative and quantitative evaluations, including human evaluation studies and benchmark comparisons, demonstrate that MoCha sets a new standard for AI-generated cinematic storytelling, achieving superior realism, controllability and generalization.

X-ray imaging is indispensable in medical diagnostics, yet its use is tightly regulated due to radiation exposure. Recent research borrows representations from the 3D reconstruction area to complete two tasks with reduced radiation dose: X-ray Novel View Synthesis (NVS) and Computed Tomography (CT) reconstruction. However, these representations fail to fully capture the penetration and attenuation properties of X-ray imaging as they originate from visible light imaging. In this paper, we introduce X-Field, a 3D representation informed in the physics of X-ray imaging. First, we employ homogeneous 3D ellipsoids with distinct attenuation coefficients to accurately model diverse materials within internal structures. Second, we introduce an efficient path-partitioning algorithm that resolves the intricate intersection of ellipsoids to compute cumulative attenuation along an X-ray path. We further propose a hybrid progressive initialization to refine the geometric accuracy of X-Field and incorporate material-based optimization to enhance model fitting along material boundaries. Experiments show that X-Field achieves superior visual fidelity on both real-world human organ and synthetic object datasets, outperforming state-of-the-art methods in X-ray NVS and CT Reconstruction.

In the era of foundation models, fine-tuning pre-trained models for specific downstream tasks has become crucial. This drives the need for robust fine-tuning methods to address challenges such as model overfitting and sparse labeling. Molecular graph foundation models (MGFMs) face unique difficulties that complicate fine- tuning. These models are limited by smaller pre-training datasets and more severe data scarcity for downstream tasks, both of which require enhanced model generalization. Moreover, MGFMs must accommodate diverse objectives, including both regression and classification tasks. To better understand and improve fine-tuning techniques under these conditions, we classify eight fine-tuning methods into three mechanisms: weight-based, representation-based, and partial fine-tuning. We benchmark these methods on downstream regression and classification tasks across supervised and self-supervised pre-trained models in diverse labeling settings. This extensive evaluation provides valuable insights and informs the design of a refined robust fine-tuning method, ROFT-MOL. This approach combines the strengths of simple post-hoc weight interpolation with more complex weight ensemble fine- tuning methods, delivering improved performance across both task types while maintaining the ease of use inherent in post-hoc weight interpolation.

We study a novel language model architecture that is capable of scaling test-time computation by implicitly reasoning in latent space. Our model works by iterating a recurrent block, thereby unrolling to arbitrary depth at test-time. This stands in contrast to mainstream reasoning models that scale up compute by producing more tokens. Unlike approaches based on chain-of-thought, our approach does not require any specialized training data, can work with small context windows, and can capture types of reasoning that are not easily represented in words. We train a proof-of-concept model from scratch with 3.5 billion parameters and 800 billion tokens. We show that this model can effortlessly use varying levels of compute, significantly improving with additional compute especially on reasoning tasks, such as math and coding. Further, this architecture naturally reduces compute costs via zero-shot per-token adaptive compute, KV-cache sharing and speculative decoding.

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.

AI research agents are demonstrating great potential to accelerate scientific progress by automating the design, implementation, and training of machine learning models. We focus on methods for improving agents' performance on MLE-bench, a challenging benchmark where agents compete in Kaggle competitions to solve real-world machine learning problems. We formalize AI research agents as search policies that navigate a space of candidate solutions, iteratively modifying them using operators. By designing and systematically varying different operator sets and search policies (Greedy, MCTS, Evolutionary), we show that their interplay is critical for achieving high performance. Our best pairing of search strategy and operator set achieves a state-of-the-art result on MLE-bench lite, increasing the success rate of achieving a Kaggle medal from 39.6% to 47.7%. Our investigation underscores the importance of jointly considering the search strategy, operator design, and evaluation methodology in advancing automated machine learning.

Deep learning has emerged as a pivotal tool for accelerating research in the life sciences, with the low-level processing of biomedical images (e.g., registration, fusion, restoration, super-resolution) being one of its most critical applications. Platforms such as ImageJ (Fiji) and napari have enabled the development of customized plugins for various models. However, these plugins are typically based on models that are limited to specific tasks and datasets, making them less practical for biologists. To address this challenge, we introduce **Orochi**, the first application-oriented, efficient, and versatile image processor designed to overcome these limitations. Orochi is pre-trained on patches/volumes extracted from the raw data of over 100 publicly available studies using our Random Multi-scale Sampling strategy. We further propose Task-related Joint-embedding Pre-Training (TJP), which employs biomedical task-related degradation for self-supervision rather than relying on Masked Image Modelling (MIM), which performs poorly in downstream tasks such as registration. To ensure computational efficiency, we leverage Mamba's linear computational complexity and construct Multi-head Hierarchy Mamba. Additionally, we provide a three-tier fine-tuning framework (Full, Normal, and Light) and demonstrate that Orochi achieves comparable or superior performance to current state-of-the-art specialist models, even with lightweight parameter-efficient options. We hope that our study contributes to the development of an all-in-one workflow, thereby relieving biologists from the overwhelming task of selecting among numerous models. Our pre-trained weights and code will be released.

Towards intelligent image editing, object removal should eliminate both the target object and its causal visual artifacts, such as shadows and reflections. However, existing image appearance-based methods either follow strictly mask-aligned training and fail to remove these casual effects which are not explicitly masked, or adopt loosely mask-aligned strategies that lack controllability and may unintentionally over-erase other objects. We identify that these limitations stem from ignoring the causal relationship between an object’s geometry presence and its visual effects. To address this limitation, we propose a geometry-aware two-stage framework that decouples object removal into (1) geometry removal and (2) appearance rendering. In the first stage, we remove the object directly from the geometry (e.g., depth) using strictly mask-aligned supervision, enabling structure-aware editing with strong geometric constraints. In the second stage, we render a photorealistic RGB image conditioned on the updated geometry, where causal visual effects are considered implicitly as a result of the modified 3D geometry. To guide learning in the geometry removal stage, we introduce a preference-driven objective based on positive and negative sample pairs, encouraging the model to remove objects as well as their causal visual artifacts while avoiding new structural insertions. Extensive experiments demonstrate that our method achieves state-of-the-art performance in removing both objects and their associated artifacts on two popular benchmarks. The project page is available at https://buxiangzhiren.github.io/GeoRemover.