ELECTRUM: an electron configuration-based universal metal fingerprint for transition metal compounds.

ABSTRACT: Machine learning has experienced a drastic rise in interest and applications in all fields of chemistry, enabling researchers to leverage large chemical datasets to gain novel insights. The success of machine learning-driven projects in chemistry hinges on three key factors: access to robust and comprehensive datasets, a well-defined objective, and effective molecular representations that convert chemical structures into machine-readable formats. Transition metal complexes have lagged behind their organic counterparts on all three of these avenues. The large diversity of structures, coordination numbers and modes have made its translation to a machine-readable format an ongoing challenge. Here we introduce ELECTRUM, an electron configuration-based universal metal fingerprint for transition

SUBMITTER: Orsi M 

PROVIDER: S-EPMC12548721 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature