Active Learning Exploration of Transition-Metal Complexes to Discover Method-Insensitive and Synthetically Accessible Chromophores.

ABSTRACT: Transition-metal chromophores with earth-abundant transition metals are an important design target for their applications in lighting and nontoxic bioimaging, but their design is challenged by the scarcity of complexes that simultaneously have well-defined ground states and optimal target absorption energies in the visible region. Machine learning (ML) accelerated discovery could overcome such challenges by enabling the screening of a larger space but is limited by the fidelity of the data used in ML model training, which is typically from a single approximate density functional. To address this limitation, we search for consensus in predictions among 23 density functional approximations across multiple rungs of "Jacob's ladder". To accelerate the discovery of complexes with absorption ene

SUBMITTER: Duan C 

PROVIDER: S-EPMC9976347 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature