Detection of multi-reference character imbalances enables a transfer learning approach for virtual high throughput screening with coupled cluster accuracy at DFT cost
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DOI: 10.1039/d2sc00393g
Abstract: 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… read more here.
Keywords: multi reference; virtual high; throughput screening; high throughput ... See more keywords