SPA^HM: the spectrum of approximated Hamiltonian matrices representations.

ABSTRACT: Physics-inspired molecular representations are the cornerstone of similarity-based learning applied to solve chemical problems. Despite their conceptual and mathematical diversity, this class of descriptors shares a common underlying philosophy: they all rely on the molecular information that determines the form of the electronic Schrödinger equation. Existing representations take the most varied forms, from non-linear functions of atom types and positions to atom densities and potential, up to complex quantum chemical objects directly injected into the ML architecture. In this work, we present the spectrum of approximated Hamiltonian matrices (SPA^HM) as an alternative pathway to construct quantum machine learning representations through leveraging the foundation of the electron

SUBMITTER: Fabrizio A 

PROVIDER: S-EPMC9189859 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature