Prediction of chemical reaction yields with large-scale multi-view pre-training

Abstract Developing machine learning models with high generalization capability for predicting chemical reaction yields is of significant interest and importance. The efficacy of such models depends heavily on the representation of chemical reactions, which has commonly been learned from SMILES or g...

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Номзүйн дэлгэрэнгүй

Үндсэн зохиолчид:	Runhan Shi, Gufeng Yu, Xiaohong Huo, Yang Yang
Формат:	Artigo
Хэл сонгох:	Inglês
Хэвлэсэн:	BMC 2024-02-01
Цуврал:	Journal of Cheminformatics
Нөхцлүүд:	Chemical reaction yield prediction Self-supervised learning Multi-view
Онлайн хандалт:	https://doi.org/10.1186/s13321-024-00815-2
Шошгууд:	Шошго нэмэх Шошго байхгүй, Энэхүү баримтыг шошголох эхний хүн болох!