37 citations · 149 across the 25 of their papers we have counts for
3 papers · 1 filter
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…
Allegro-Legato: Scalable, Fast, and Robust Neural-Network Quantum Molecular Dynamics via Sharpness-Aware Minimization
Hikaru Ibayashi, Taufeq Mohammed Razakh, Liqiu Yang +8
Neural-network quantum molecular dynamics (NNQMD) simulations based on machine learning are revolutionizing atomistic simulations of materials by providing quantum-mechanical accur…
Pressure-Dependent Layer-by-Layer Oxidation of ZrS2(001) Surface
Liqiu Yang, Rafael Jaramillo, Rajiv K. Kalia +2
Understanding oxidation mechanisms of layered semiconducting transition-metal dichalcogenide (TMDC) is important not only for controlling native oxide formation but also for synthe…