Research Papers

arXiv:2605.24742v1 Announce Type: new Abstract: Obtaining consistent explanations for machine learning on molecular graphs requires predictions and attributions to be aligned with chemical identity. However, chemically equivalent drawings of the same molecule can induce different molecular representations, leading to inconsistent predictions and explanations. Here, we introduce InChIfied Invariants, a class of node, edge, and graph features based on the International Chemical Identifier (InChI) and designed to be invariant under transformations that preserve chemical identity. Using one million molecular graphs from PubChem Substances, we show that InChIfied Invariants produce identical representations for chemically equivalent graphs in 99.62% of cases, whereas standard Daylight invariants do so in only 0.35% of cases. Across MoleculeNet tasks, InChIfied Invariants preserve predictive performance while significantly improving prediction consistency across alternative graph depictions

arXiv:2605.24752v1 Announce Type: new Abstract: We study \emph{learning-to-sample} -- a basic algorithmic task underlying generative modeling -- for Ising models, a standard testbed for algorithmic ideas in both theoretical computer science and machine learning. Given i.i.d. samples of an unknown target distribution, the goal of learning-to-sample is to learn a computationally efficient generation procedure that produces new samples following approximately the same distribution. We construct a family of Ising models of constantly bounded-width which lie just beyond the spectral threshold $\lambda_{\max}(J)-\lambda_{\min}(J)=1$, and show that learning-to-sample for this family is computationally hard under standard cryptographic assumptions, even when the learner is given both polynomially many i.i.d. samples from the model and explicit access to its parameters. Combined with results of [AJKPV24,KLV25] showing tractability of learning-to-sample below the spectral threshold, this establi

arXiv:2605.24759v1 Announce Type: new Abstract: Discounted reinforcement learning is usually presented through Bellman equations on closed Markov decision processes. This paper develops a compositional view: a one-step decision process is treated as an open stochastic component, and infinite-horizon policy evaluation is obtained by closing a contractive feedback loop. The resulting semantics assigns typed Bellman transformers to open components, interprets series and parallel wiring as composition and tensoring of transformers, and interprets feedback as an admissible guarded Banach trace realized by a unique fixed point. This perspective yields three theoretical consequences. First, approximate component equivalence is a contextual congruence for admitted well-typed guarded one-hole contexts: local operator error remains controlled after plugging the component into a surrounding circuit that uses the hole once and whose feedback nodes have certified uniform guardedness. Second, exact

arXiv:2605.24763v1 Announce Type: new Abstract: This work presents a high-fidelity computational fluid dynamics (CFD) and data-driven modeling framework for assembly-level flow characterization in a four-loop pressurized water reactor (PWR). A full lower-plenum and core-inlet domain was constructed using publicly available geometry and operating conditions, enabling transient simulations with pump-induced swirl boundary conditions. The results show that cold-leg swirl and lower-plenum transport generate strongly heterogeneous assembly-wise inlet flow distributions, particularly near the lower core region, while axial resistance and mixing progressively homogenize the flow at higher elevations. These physics-informed datasets were subsequently used to evaluate machine learning (ML) applications for partial field reconstruction and short-term autoregressive prediction. A 3D convolutional-based inpainting model successfully recon-structed missing assembly-level mass flow rates from partia

arXiv:2605.24770v1 Announce Type: new Abstract: Muon is a recently developed matrix-aware optimizer that has shown strong results in transformer training, but its behavior in vision transformers (ViTs) is not yet well understood. We study Muon for ViT training, largely on ImageNet-100 and Pl@ntNet-300K, comparing against AdamW under standard vision recipes involving mixup, cutmix, smoothing, and random augmentation and erasing. Muon consistently outperforms AdamW, with especially large gains on long-tailed Pl@ntNet macro top-1. These gains are also recipe-dependent, where Muon benefits much more than AdamW from advanced and significant data augmentation techniques. To understand this interaction, we analyze the singular-value structure of matrix gradients throughout the ViT. Within Muon training runs, removing heavy data augmentation induces a late-training spectral concentration and mode collapse in gradient matrices, primarily in deep MLP-down blocks. Under a fixed "full" augmentatio

arXiv:2605.24774v1 Announce Type: new Abstract: We propose Hermite-NGP, a gradient-augmented multi-resolution hash encoding designed to enable fast and accurate computation of spatial derivatives for neural PDE solvers. Unlike existing NGP-based approaches that rely on automatic differentiation or finite differences and suffer from instability or high cost, Hermite-NGP explicitly stores function values and mixed partial derivatives at hash grid vertices, allowing fully analytic evaluation of gradients, Jacobians, and Hessians via Hermite interpolation. This design preserves the efficiency and spatial adaptivity of NGP while supporting analytic differential operators up to second order. We further introduce a multi-resolution curriculum training strategy analogous to multigrid V-cycles to enable coarse-to-fine optimization. Across a range of 2D and 3D PDE benchmarks, Hermite-NGP achieves up to approximately 20 times lower error than prior neural PDE methods, and reduces wall-clock conve

arXiv:2605.24782v1 Announce Type: new Abstract: While Vision Foundation Models (VFMs) excel at predictive tasks on satellite imagery, their performance can arise from visual correlations rather than underlying structural invariants, making even perception-based out-of-distribution accuracy a poor proxy for scientific utility. As a result, models may look correct without reasoning correctly, a discrepancy we term the Perception-Physics Paradox. To address this gap, we introduce scientific alignment as an implicit objective for representation learning in scientific domains. We study a principled, testable aspect of scientific alignment through structural isomorphism, which requires latent representations to uniquely identify physical systems up to a linear reparameterization. This perspective induces a hierarchy of necessary conditions and yields a systematic probing protocol for physical and causal interpretability. To operationalize this framework, we release TC-Bench, a global, reprod

arXiv:2605.24803v1 Announce Type: new Abstract: A key goal in stochastic contextual linear bandits is to efficiently learn a near-optimal policy. Prior algorithms for this problem learn a policy by strategically sampling actions but naively (passively) sampling contexts from the underlying context distribution. However, in many practical scenarios -- including online content recommendation, survey research, and clinical trials -- practitioners can actively sample or recruit contexts based on prior knowledge of the context distribution. Despite this potential for active learning, the role of strategic context sampling in stochastic contextual linear bandits is underexplored. We propose an algorithm that learns a near-optimal policy by strategically sampling rewards of context-action pairs. We prove instance-dependent theoretical guarantees demonstrating that our active context sampling strategy can improve over the minimax rate by up to a factor of $\sqrt{d}$, where $d$ is the linear di

arXiv:2605.24841v1 Announce Type: new Abstract: Property-conditional molecular generation should produce valid, diverse molecules while responding to continuous target values at low sampling cost. We introduce DriftingMol, a two-stage framework that adapts drifting models to a SELFIES latent molecular space. A frozen SELFIES beta-VAE provides the latent space, and the hidden representation of its decoder serves as the drift feature map. In decoder-coupled drift, decoder weights remain fixed, but drift gradients are backpropagated through the decoder feature map to a DiT generator, inducing a pullback metric aligned with molecular decoding. On ZINC250K, the default setting achieves QED Spearman correlation 0.493 with 94.7% uniqueness, while the strongest decoder-coupled condition reaches 0.510. Under protocol-matched four-property conditioning, decoder-coupled drift reaches mean Spearman correlation up to 0.598. Across 15 controlled variants, models that preserve the gradient path throu

arXiv:2605.24852v1 Announce Type: new Abstract: Recent advances in learning-based model predictive control (MPC) have leveraged neural networks for online model learning, achieving strong performance when nonstationary system dynamics deviate from nominal models. However, existing approaches primarily address specific or relatively structured forms of dynamical variation, leaving more general, unknown, and unpredictable time-varying dynamics insufficiently handled. To tackle this challenge, we propose T2S-MPC, a framework that adaptively learns a residual dynamics model online and integrates it with the nominal model within the MPC framework to enable fast-evolving online planning. To make the model time-aware, we explicitly encode temporal information through a structured time embedding and employ a two-timescale update scheme, allowing the controller to capture nonstationary dynamics while balancing rapid adaptation with stable learning. We evaluate the proposed method on a 2D quadro

arXiv:2605.24862v1 Announce Type: new Abstract: Cross-domain offline reinforcement learning (RL) aims to learn a policy in the target domain with a limited target domain dataset and a source domain dataset that exhibits a dynamics shift. Training directly on the original source dataset typically leads to performance collapse. Recent studies perform data filtering from the perspective of dynamics alignment or value alignment to enable efficient policy transfer. However, these studies are typically validated on single-domain or single-behavior-policy source datasets. In this work, we explore a more general heterogeneous cross-domain offline RL setting, where the source datasets may be collected from multiple source domains by diverse behavior policies. We first uncover a critical yet overlooked issue in this setting: value misassignment. Empirically and theoretically, we demonstrate that value misassignment can undermine value alignment, mislead data filtering toward selecting suboptimal

arXiv:2605.24868v1 Announce Type: new Abstract: Temporal surrogate models are effective for predicting chaotic dynamical systems where computational cost can be prohibitive. Several deep neural network architectures can be used for such purposes. In this work, a few commonly used architectures are compared using a common training protocol. The objective is to fairly assess the impact of model architectures for long-horizon prediction stability. Experiments are carried out for three problems, the double pendulum, the Kuramoto-Sivashinsky equations, and the Kolmogorov flow. The experiments are carried out with matching model capacity. Analysis is also carried out for a scenario where each model is individually optimized. It is observed that in both scenarios, the models exhibit categorical differences in long-horizon rollouts. For a concrete quantification, stepwise error injections and perturbation amplifications are analyzed using metrics such as local jacobian, relative one-step bias,

arXiv:2605.24872v1 Announce Type: new Abstract: Conformal prediction provides distribution-free coverage guarantees, but in many-class classification it may still under-cover specific classes or subpopulations, preventing safe deployment in high-stakes applications. We propose Cluster Frequency Conformal Prediction (CFCP), a plug-in framework that adapts conformal prediction to local structure in a learned representation space. CFCP clusters learned embeddings, estimates cluster-level label-frequency distributions from calibration data, and for each test point constructs a sample-specific probability vector by softly mixing nearby cluster distributions regularized with global-prior and reliability-aware shrinkage. This vector is then conformalized using standard set constructors. In the disjoint-split regime, CFCP inherits standard finite-sample marginal validity. Under additional assumptions, CFCP further admits a local-validity interpretation. Since representation clusters aggregate

arXiv:2605.24879v1 Announce Type: new Abstract: Large language models (LLMs) are trained on vast datasets that may contain sensitive information. Differential privacy (DP), the de facto standard for formal privacy guarantees, provides a principled framework for training LLMs with provable privacy protection. However, state-of-the-art DP training implementations rely on fast gradient clipping techniques with memory overhead $O(B \min\{T^2, d^2\})$, where $B$ is the batch size, $T$ is the sequence length, and $d$ is the model width. This becomes prohibitive as both model size and context length grow. We propose DP-SGD-RC, a novel variant of DP-SGD with randomized clipping that reduces memory and compute complexity. DP-SGD-RC leverages stochastic trace estimation methods, specifically Hutchinson's estimator[Hutchinson, 1989] and its improved variant, Hutch++[Meyer et al., 2021], to reduce the memory footprint of per-sample gradient norm estimation. We provide a tight privacy analysis show

arXiv:2605.24339v1 Announce Type: new Abstract: We present IsaacIPC, a robotic simulation framework that couples GPU accelerated incremental potential contact (IPC) with IsaacSim/Lab. IsaacIPC maps simulated deformation between simulation and visual meshes, enabling real-time realistic rendering with applications to data collection and policy evaluation. For tactile sensing, we introduce the geometric mortar contact potential (GMCP), which defines a barrier potential over contact samples on tactile surfaces to better resolve contact-pressure distributions. We evaluate GMCP on contact benchmarks and demonstrate IsaacIPC on rigid-deformable robotic simulations including a quadruped robot, a dexterous hand, and a universal manipulation interface (UMI) gripper.