2 papers
cs.LG2022
Constructing Effective Machine Learning Models for the Sciences: A Multidisciplinary Perspective
Alice E. A. Allen, Alexandre Tkatchenko
Learning from data has led to substantial advances in a multitude of disciplines, including text and multimedia search, speech recognition, and autonomous-vehicle navigation. Can m…
physics.chem-ph2020
Atomic Permutationally Invariant Polynomials for Fitting Molecular Force Fields
Alice Allen, Gábor Csányi, Geneviève Dusson +1
We introduce and explore an approach for constructing force fields for small molecules, which combines intuitive low body order empirical force field terms with the concepts of dat…