Reaction classification and yield prediction using the differential reaction fingerprint DRFP

• DOI: 10.1039/d1dd00006c
• Publication Date: 2022-01-21T20:21:38Z
• Authors: Daniel Probst; Philippe Schwaller; Jean-Louis Reymond
• Keywords: 0301 basic medicine; Chemistry; 0303 health sciences; 03 medical and health sciences; 540 Chemistry; 570 Life sciences; biology

Differential Reaction Fingerprint DRFP is a chemical reaction fingerprint enabling simple machine learning models running on standard hardware to reach DFT- and deep learning-based accuracies in reaction yield prediction and reaction classification.