2 papers
cs.LG2026
EquiFiLM: Charge-Conditioned Equivariant Force Fields via Feature-wise Linear Modulation
Samuel Sahel-Schackis, Ken-ichi Nomura, Aiichiro Nakano +2
Foundation machine learning force fields (MLFFs) such as MACE-MP-0 and UMA cover broad chemical space at near density functional theory (DFT) accuracy. However, they assume equilib…
cs.CE2026
Toward Exascale AI for Science: A Scalable AI Skill for Autonomous Microkinetics Discovery
Ken-ichi Nomura, William Dawson, Nabankur Dasgupta +4
We present a scalable AI-driven framework that advances autonomous scientific discovery by combining agentic workflow automation, high-performance computing, and scientific surroga…