Persistent Dirac for molecular representation.

ABSTRACT: Molecular representations are of fundamental importance for the modeling and analysing molecular systems. The successes in drug design and materials discovery have been greatly contributed by molecular representation models. In this paper, we present a computational framework for molecular representation that is mathematically rigorous and based on the persistent Dirac operator. The properties of the discrete weighted and unweighted Dirac matrix are systematically discussed, and the biological meanings of both homological and non-homological eigenvectors are studied. We also evaluate the impact of various weighting schemes on the weighted Dirac matrix. Additionally, a set of physical persistent attributes that characterize the persistence and variation of spectrum properties of Dirac matri

SUBMITTER: Wee J 

PROVIDER: S-EPMC10336089 | biostudies-literature | 2023 Jul

REPOSITORIES: biostudies-literature