4 papers
Posterior Inference of Hamiltonian Parameters from RIXS Spectroscopy
Samuel Klein, Thomas M. Linker, Louis Conreux +14
We present the first application of simulation-based inference to resonant inelastic X-ray scattering spectroscopy. Using truncated marginal neural ratio estimation to efficiently…
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…
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…
Multiscale light-matter dynamics in quantum materials: from electrons to topological superlattices
Taufeq Mohammed Razakh, Thomas Linker, Ye Luo +12
Light-matter dynamics in topological quantum materials enables ultralow-power, ultrafast devices. A challenge is simulating multiple field and particle equations for light, electro…