Affiliation:
1. Department of Ophthalmology, Shanghai Tenth People's Hospital, Bioinformatics Department, School of Life Sciences and Technology, Tongji University, Shanghai, 200072, China
Abstract
Based on GNNs and active learning, DeepReac+ is designed as a universal framework for quantitative modeling of chemical reactions. It takes molecular structures as inputs directly and adapts to various prediction tasks with fewer training data.
Funder
National Key Research and Development Program of China
National Natural Science Foundation of China
China Postdoctoral Science Foundation
Natural Science Foundation of Shanghai
Fundamental Research Funds for the Central Universities
Publisher
Royal Society of Chemistry (RSC)
Cited by
24 articles.
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