arXiv:2605.24002v1 Announce Type: cross Abstract: Computational materials science and chemistry span vast knowledge domains and fractured software ecosystems. Although large language models (LLMs) have demonstrated research capabilities, scaling monolithic agents to manage the rigor and complexity of atomistic research remains a challenge. Here, we introduce AtomisticSkills, an open-source harness framework that empowers general-purpose AI coding agents to conduct atomistic research across materials science, chemistry, and drug discovery. By hierarchically decomposing scientific workflows into agent skills and tools, AtomisticSkills provides agents with modular, extensible, and plug-and-play research capabilities. The framework integrates more than 100 human-curated multidisciplinary skills, including database access, thermodynamics and kinetics modeling, and diverse simulation engines employing machine learning interatomic potentials (MLIPs) and density functional theory (DFT). We validate its functional coverage against scientific literature and demonstrate robust orchestration capabilities across diverse scientific campaigns: generative design of Li-ion solid-state electrolytes, high-throughput screening of metal-organic frameworks for CO2 capture, autonomous MLIP benchmarking and fine-tuning, multi-stage structure-based virtual screening for drug design, multimodal X-ray diffraction pattern analysis, and screening of Fe-oxide catalysts for oxygen evolution reaction. AtomisticSkills provides a critical agent infrastructure towards building fully autonomous AI scientists.

arXiv:2605.25949v1 Announce Type: cross Abstract: Neural PDE solvers have followed the scaling trajectory of vision and language, with recent foundation models reaching billions of parameters. We argue that scale is a poor substitute for architectural inductive bias in this domain: structured priors deliver outsized parameter efficiency, and the pattern of where they succeed and fail is itself informative about what they capture. We instantiate this argument in WaveLiT, an architecture combining a discrete wavelet transform for lossless multi-resolution tokenization, an augmented linear attention block, a shared-weight multiscale feature pyramid, and a wavelet-domain auxiliary loss. Bespoke 1-10M-parameter WaveLiT models compete with foundation models of 100-1000$\times$ their size across eight TheWell benchmarks, with the largest gains on wave and acoustic-dominated benchmarks where the wavelet-multiscale prior fits the dominant dynamical structure and small per-step errors do not compound geometrically under rollout. Trained jointly across all eight benchmarks, a 10M-parameter foundation variant exhibits a structured, physically interpretable transfer pattern -- strongest where the wavelet-multiscale prior matches the dynamics, weakest on chaotic advection-dominated flows. The entire pipeline trains on a single GPU. The results suggest that small-model PDE performance is shaped by architectural inductive bias rather than scale, and that the structure of a prior's failures is a useful empirical signal about its content.