3.2k citations · 6.9k across the 41 of their papers we have counts for
4 papers · 1 filter
A community-powered search of machine learning strategy space to find NMR property prediction models
Lars A. Bratholm, Will Gerrard, Brandon Anderson +26
The rise of machine learning (ML) has created an explosion in the potential strategies for using data to make scientific predictions. For physical scientists wishing to apply ML st…
Cormorant: Covariant Molecular Neural Networks
Brandon Anderson, Truong-Son Hy, Risi Kondor
We propose Cormorant, a rotationally covariant neural network architecture for learning the behavior and properties of complex many-body physical systems. We apply these networks t…
On representing chemical environments
Albert P. Bartók, Risi Kondor, Gábor Csányi
We review some recently published methods to represent atomic neighbourhood environments, and analyse their relative merits in terms of their faithfulness and suitability for fitti…
Gaussian Approximation Potentials: the accuracy of quantum mechanics, without the electrons
Albert P. Bartók, Mike C. Payne, Risi Kondor +1
We introduce a class of interatomic potential models that can be automatically generated from data consisting of the energies and forces experienced by atoms, derived from quantum…