Machine learning nonequilibrium electron forces for adiabatic spin
dynamicsnpj Computational Materials (npj Comput Mater), 2021 Puhan Zhang Gia-Wei Chern |
Audacity of huge: overcoming challenges of data scarcity and data
quality for machine learning in computational materials discoveryCurrent Opinion in Chemical Engineering (Curr Opin Chem Eng), 2021 |
Ab-Initio Potential Energy Surfaces by Pairing GNNs with Neural Wave
FunctionsInternational Conference on Learning Representations (ICLR), 2021 Nicholas Gao Stephan Günnemann |