Martin J. Mohlenkamp

Weighted Views Representation with Multi-Head Coulomb Attention for Molecular Property Prediction

Abstract We extend the weighted-views molecular featurization framework (d’Avezac, Botts, Mohlenkamp, and Zunger, 2011) by enriching it with single-atom properties and Coulomb pair information. We use these enriched views within a machine-learning architecture incorporating share...