Prediction of chemical reaction yields with large-scale multi-view pre-training
Shi R, Yu G, Huo X, Yang Y. Prediction of chemical reaction yields with large-scale multi-view pre-training. Journal Of Cheminformatics 2024, 16: 22. PMID: 38403627, PMCID: PMC10895839, DOI: 10.1186/s13321-024-00815-2.Peer-Reviewed Original ResearchState-of-the-art performanceSelf-supervised learning techniqueGeneralization capabilityMachine learning modelsPre-trainingLearning modelsLearning techniquesOut-of-sample dataComplex deep learning modelsMulti-view learningEnhanced generalization abilityPre-training strategyDeep neural networksCapability of machine learning modelsDeep learning modelsBenchmark datasetsGeneralization abilityNeural networkChemical reaction yieldsGeometric informationGraphs of moleculesExperimental resultsReaction yieldGeometric viewDataset
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