https://www.selleckchem.com/pr....oducts/bay-1217389.h
The ab initio determination of electronic excited state (ES) properties is the cornerstone of theoretical photochemistry. Yet, traditional ES methods become impractical when applied to fairly large molecules, or when used on thousands of systems. Machine learning (ML) techniques have demonstrated their accuracy at retrieving ES properties of large molecular databases at a reduced computational cost. For these applications, nonlinear algorithms tend to be specialized in targeting individual properties. Learning fundamental quantum ob
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