Existing molecular machine learning force fields (MLFFs) generally focus on the learning of atoms, molecules, and simple quantum chemical properties (such as energy and force), but ignore the importance of electron density (ED) ρ(r) in accurately understanding molecular force fields (MFFs). ED describes the probability of finding electrons at specific locations around atoms or molecules, which uniquely determines all ground state properties (such as energy, molecular structure, etc.) of interactive multi-particle systems according to the HohenbergKohn theorem. However, the calculation of ED relies on the time-consuming first-principles density functional theory (DFT), which leads to the lack of largescale ED data and limits its application in MLFFs. In this paper, we introduce EDBench, a large-scale, high-quality dataset of ED designed to advance learningbased research at the electronic scale. Built upon the PCQM4Mv2, EDBench provides accurate ED data, covering 3.3 million molecules. To comprehensively evaluate the ability of models to understand and utilize electronic information, we design a suite of ED-centric benchmark tasks spanning prediction, retrieval, and generation. Our evaluation of several state-of-the-art methods demonstrates that learning from EDBench is not only feasible but also achieves high accuracy. Moreover, we show that learning-based methods can efficiently calculate ED with comparable precision while significantly reducing the computational cost relative to traditional DFT calculations. All data and benchmarks from EDBench will be freely available, laying a robust foundation for ED-driven drug discovery and materials science.

The ability to quickly and accurately compute properties from atomic simulations is critical for advancing a large number of applications in chemistry and materials science including drug discovery, energy storage, and semiconductor manufacturing. To address this need, we present a family of Universal Models for Atoms (UMA), designed to push the frontier of speed, accuracy, and generalization. UMA models are trained on half a billion unique 3D atomic structures (the largest training runs to date) by compiling data across multiple chemical domains, e.g.

Consistency models are a class of generative models that enable few-step generation for diffusion and flow matching models. While consistency models have achieved promising results on Euclidean domains like images, their applications to Riemannian manifolds remain challenging due to the curved geometry. In this work, we propose the Riemannian Consistency Model (RCM), which, for the first time, enables few-step consistency modeling while respecting the intrinsic manifold constraint imposed by the Riemannian geometry. Leveraging the covariant derivative and exponential-map-based parameterization, we derive the closed-form solutions for both discrete-and continuous-time training objectives for RCM. We then demonstrate theoretical equivalence between the two variants of RCM: Riemannian consistency distillation (RCD) that relies on a teacher model to approximate the marginal vector field, and Riemannian consistency training (RCT) that utilizes the conditional vector field for training. We further propose a simplified training objective that eliminates the need for the complicated differential calculation. Finally, we provide a unique kinematics perspective for interpreting the RCM objective, offering new theoretical angles.

Large reasoning models (LRMs) like OpenAI-o1 have shown impressive capabilities in natural language reasoning. However, these models frequently demonstrate inefficiencies or inaccuracies when tackling complex mathematical operations. While integrating computational tools such as Code Interpreters (CIs) offers a promising solution, it introduces a critical challenge: a conflict between the model's internal, probabilistic reasoning and the external, deterministic knowledge provided by the CI, which often leads models to unproductive deliberation. To overcome this, we introduce CoRT (Code-Optimized Reasoning Training), a post-training framework designed to teach LRMs to effectively utilize CIs. We propose Hint-Engineering, a new data synthesis strategy that strategically injects diverse hints at optimal points within reasoning paths. This approach generates high-quality, code-integrated reasoning data specifically tailored to optimize LRMCI interaction. Using this method, we have synthesized 30 high-quality samples to post-train models ranging from 1.5B to 32B parameters through supervised fine-tuning.

Power flow (PF) calculations are the backbone of real-time grid operations, across workflows such as contingency analysis (where repeated PF evaluations assess grid security under outages) and topology optimization (which involves PF-based searches over combinatorially large action spaces). Running these calculations at operational timescales or across large evaluation spaces remains a major computational bottleneck. Additionally, growing uncertainty in power system operations from the integration of renewables and climate-induced extreme weather also calls for tools that can accurately and efficiently simulate a wide range of scenarios and operating conditions. Machine learning methods offer a potential speedup over traditional solvers, but their performance has not been systematically assessed on benchmarks that capture real-world variability. This paper introduces PF, a benchmark dataset for power flow that captures diverse variations in load, generation, and topology. PF contains 859,800 solved power flow instances spanning six different bus system sizes, capturing three types of contingency scenarios (N, N -1, and N -2), and including close-to-infeasible cases near steady-state voltage stability limits. We evaluate traditional solvers and GNN-based methods, highlighting key areas where existing approaches struggle, and identifying open problems for future research.

The individual pieces create a kind of illusion. When a horse trots, is there a moment when its four feet are in the air simultaneously? In the 1870s, Leland Stanford, the railroad magnate and benefactor of the university that bears his name, funded an effort to find out. The answer shocked many equestrian experts and artists: The horse's feet leave the ground together, but not when outstretched as commonly depicted in paintings and carousels; the feet do so when they reach inward, toward the horse's belly. Surprisingly, this discovery about a horse's gait sheds light on a much more modern debate--whether A.I. is on a path to consciousness.

Given an observation $\mathbf Y \in \mathbb{R}^{d_1\times d_2}$ from the model $\mathbf Y = \mathbf X + \mathbf E$ where $\mathbf X$ is constant and $\mathbf E$ has i.i.d. $N(0,1)$ entries, we consider the problem of detecting a planted submatrix in the mean matrix $\mathbf X$. Specifically, we aim to distinguish the null hypothesis $\mathbf X = 0$ from the alternative hypothesis in which $\mathbf X$ is non-zero only on a submatrix of size $s_1 \times s_2$ with elevated entries bounded below by $μ>0$. We establish a minimax lower bound characterizing how large $μ$ must be to ensure that the two hypotheses are distinguishable with high probability. Furthermore, we derive novel minimax-optimal tests achieving the lower bound, and describe extensions of these tests that are adaptive to unknown sparsity levels $s_1$ and $s_2$. In contrast with previous work, which required restrictive assumptions on $s_1,s_2, d_1$ and $d_2$, our non-asymptotic upper and lower bounds match for any configuration of these parameters.

Information-theoretic generalization bounds based on the supersample construction are a central tool for algorithm-dependent generalization analysis in the batch i.i.d.~setting. However, existing supersample conditional mutual information (CMI) bounds do not directly apply to sequential decision-making problems such as online learning, streaming active learning, and bandits, where data are revealed adaptively and the learner evolves along a causal trajectory. To address this limitation, we develop a sequential supersample framework that separates the learner filtration from a proof-side enlargement used for ghost-coordinate comparisons. Under a row-wise exchangeability assumption, the sequential generalization gap is controlled by sequential CMI, a sum of roundwise selector--loss information terms. We also establish a Bernstein-type refinement that yields faster rates under suitable variance conditions. The selector-SCMI proof strategy applies to online learning, streaming active learning with importance weighting, and stochastic multi-armed bandits.

We thank the reviewers for their insightful feedback, and we appreciate the opportunity to improve our paper. We will1 address typos and notational inconsistencies in the updated version.2 Response to Reviewer 1:3 We would like to emphasize that Theorem 1 is the most important contribution of our paper due to its generality.4 By considering the set of all possible classifiers, it provides lower bounds on adversarial robustness for any pair of5 class-conditional distributions. As we show in our experimental results in Section 6, we are able to obtain lower bounds6 for arbitrary real-world datasets by constructing the empirical distribution for these. In our estimation, these results7 serve to provide theoretical validation for adversarial training for low perturbation budgets as well as to highlight the8 gap to optimality for higher budgets.9