Constructing Accurate and Efficient General-Purpose Atomistic Machine Learning Model with Transferable Accuracy for Quantum Chemistry.
Sign Up to like & getrecommendations! Published in 2024 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.4c01151
Abstract: Density functional theory (DFT) has been a cornerstone in computational science, providing powerful insights into structure-property relationships for molecules and materials through first-principles quantum-mechanical (QM) calculations. However, the advent of atomistic machine learning (ML) is… read more here.
Keywords: chemistry; machine learning; purpose atomistic; general purpose ... See more keywords