10 citations · 30 across the 18 of their papers we have counts for
3 papers · 1 filter
Beyond Scaling: Chemical Intuition as Emergent Ability of Universal Machine Learning Interatomic Potentials
Shinnosuke Hattori, Kohei Shimamura, Aiichiro Nakano +3
Machine Learning Interatomic Potentials (MLIPs) have successfully demonstrated scaling behavior, i.e. the power-law improvement in training performance, however the emergence of no…
Allegro-FM: Towards Equivariant Foundation Model for Exascale Molecular Dynamics Simulations
Ken-ichi Nomura, Shinnosuke Hattori, Satoshi Ohmura +6
We present a foundation model for exascale molecular dynamics simulations by leveraging an E(3) equivariant network architecture (Allegro) and a set of large-scale organic and inor…
Molecular Autonomous Pathfinder using Deep Reinforcement Learning
Ken-ichi Nomura, Ankit Mishra, Tian Sang +3
Diffusion in solids is a slow process that dictates rate-limiting processes in key chemical reactions. Unlike crystalline solids that offer well-defined diffusion pathways, the lac…