Two Wrongs Can Make a Right: A Transfer Learning Approach for Chemical Discovery with Chemical Accuracy. (arXiv:2201.04243v1 [physics.chem-ph])

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). Nevertheless, most VHTS
is carried out with approximate density functional theory (DFT) using a single
functional. Despite development of numerous MR diagnostics, the extent to which
a single value of such a diagnostic indicates MR effect on chemical property
prediction is not well established. We evaluate MR diagnostics of over 10,000
transition metal complexes (TMCs) …

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