Many-body Expansion Based Machine Learning Models for Octahedral
Transition Metal Complexes
Many-body Expansion Based Machine Learning Models for Octahedral
Transition Metal Complexes
Graph-based machine learning models for materials properties show great potential to accelerate virtual high-throughput screening of large chemical spaces. However, in their simplest forms, graph-based models do not include any 3D information and are unable to distinguish stereoisomers such as those arising from different orderings of ligands around a metal …