arXiv:2608. 02642v1 Announce Type: cross Abstract: Accelerating scientific discovery is among the most consequential applications of AI, and computational biomolecular simulation stands out as a particularly promising target within this broader effort.
By Nithishwer Mouroug Anand, Wei-Tse Hsu, Kyle Vaccaro, Eden James Gage, Jonathan David Colburn, Linda Xi Phan, Minjoon Seo, Kevin Guan, Philip C. Biggin
arXiv:2603. 20986v2 Announce Type: replace Abstract: Phase-field modeling links thermodynamics and kinetics to microstructural evolution, but multiphysics frameworks such as MOOSE require expertise to construct inputs, manage campaigns, diagnose failures, and validate results.
By Sukriti Manna, Henry Chan, Subramanian K. R. S. Sankaranarayanan
arXiv:2606. 03660v1 Announce Type: new Abstract: Large language models are increasingly used as chemistry assistants, yet most chemistry benchmarks still score only final answers.
By Hongyu Guo, Hao Li, He Cao, Gongbo Zhang, Li Yuan
El Agente Potente is an agentic system that integrates typed execution graphs and a coding mode to facilitate machine‑learning interatomic potential (MLIP) driven atomistic simulations. Typed execution graphs offer structured, provenance‑aware workflows where large language models handle planning and routing while deterministic Python code performs scientific computation and validation. The coding agent builds customized workflows for tasks needing procedural flexibility, invoking existing Potente functions for supported calculations. The system is demonstrated across materials discovery, energy‑landscape exploration, adsorption, and catalytic reaction workflows, with benchmarks on reproducibility and LLM token cost.
By Tsz Wai Ko, Jiaru Bai, Thomas Swanick, Yeonghun Kang, Changhyeok Choi, Angelina Qihong Jiang, Aiwei Yin, Varinia Bernales, Al\'an Aspuru-Guzik
arXiv:2606. 12916v1 Announce Type: new Abstract: Molecular dynamics (MD) is the canonical in-silico method for atomistic molecular science, simulating molecular behavior from first-principle physics.
By Zehong Wang, Yijun Ma, Connor R. Schmidt, Tianyi Ma, Weixiang Sun, Ziming Li, Xiaoguang Guo, Chuxu Zhang, Matthew J. Webber, Yanfang Ye
arXiv:2507. 14267v2 Announce Type: replace Abstract: Large language model (LLM) agents can execute long-horizon scientific workflows, but their numerical outputs are difficult to trust: agents lose context, game verification checks, and can produce large volumes of plausible yet invalid results.
By Ziqi Wang, Hongshuo Huang, Hancheng Zhao, Changwen Xu, Shang Zhu, Jan Janssen, Venkatasubramanian Viswanathan