Reaction performance prediction with an extrapolative and interpretable graph model based on chemical knowledge - Li, Shu-Wen; Xu, Li-Cheng; Zhang, Cheng; Zhang, Shuo-Qing; Hong, Xin (Nature communications, 2023)
Keywords: 119/118; 639/638/403/934; 639/638/563/980; 639/638/630; Catalysts; Embedding; Extrapolation; Humanities and Social Sciences; Knowledge; Modelling; Molecular interactions; Molecular structure; multidisciplinary; Performance evaluation; Performance prediction; Prediction models; Predictions; Science; Science (multidisciplinary); Stereoselectivity; Structure-function relationships; Transformations (mathematics)