Detection of multi-reference character imbalances enables a transfer learning approach for virtual high throughput screening with coupled cluster accuracy at DFT cost

Appropriately identifying and treating molecules and materials with significant multi-reference (MR) character is crucial for achieving high data fidelity in virtual high-throughput screening (VHTS). Despite development of numerous MR diagnostics, the extent to which a single value of such a diagnos...

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Detalles Bibliográficos
Autores principales: Duan, Chenru, Chu, Daniel B. K., Nandy, Aditya, Kulik, Heather J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2022
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9067623/
https://www.ncbi.nlm.nih.gov/pubmed/35655882
http://dx.doi.org/10.1039/d2sc00393g

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9067623/
https://www.ncbi.nlm.nih.gov/pubmed/35655882
http://dx.doi.org/10.1039/d2sc00393g

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