ab initio molecular dynamics 1active learning 1electrochemistry 1machine learning potentials 1spectroscopy 1workflow automation 1
From the 1 of 2 linked papers with an AI index.
2 papers
physics.chem-ph2026
Ai2-Kit: Streamlining AI-Accelerated Ab Initio Workflows for Complex Chemical Systems
Sheng Bi, Wei-Hong Xu, Yong-Bin Zhuang +47
The paper introduces ai2-kit, a software toolkit that streamlines AI‑accelerated ab initio workflows for complex chemical systems by providing command‑line and Python interfaces fo…
cs.MA2026
GenWorld: Empirically Grounded Urban Simulation Infrastructure for Scalable LLM-Agent Studies
Gen Li, Jieyuan Lan, Pengcheng Xu +3
LLM-agent simulation faces a joint grounding and scaling problem: agents should act in environments that reflect real urban constraints, yet direct online LLM calls for city-scale…