SE(3)-Invariant Multiparameter Persistent Homology for Chiral-Sensitive Molecular Property Prediction

no code implementations • 12 Dec 2023 • Andac Demir, Francis Prael III, Bulent Kiziltan

We explore the underlying topologies and patterns in molecular structures by applying Vietoris-Rips persistent homology across varying scales and parameters such as atomic weight, partial charge, bond type, and chirality.

Active Learning Drug Discovery +2