37 citations · 57 across the 12 of their papers we have counts for
4 papers · 1 filter
Slow Thermalization and Long-Lived Coherence across Acoustic Phonon Branches in BAs
Zeyu Xiang, Ying Peng, Ange Benise Niyikiza +11
The exceptionally high thermal conductivity of cubic boron arsenide (BAs) arises from suppressed three-phonon scattering associated with its large acoustic--optical gap. In this re…
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…