GNNs Synthesis planning active learning big data chemo-informatics constraints convergent routes convolution neural networks toxicity de novo molecular design deep learning drug discovery equivariant graph neural networks explainable AI feature decomposition molecular property prediction quantum-mechanical properties solvent effects structure-based drug discovery thema EDItEUR::P Mathematics and Science::PN Chemistry::PNR Physical chemistry::PNRA Computational chemistry thema EDItEUR::U Computing and Information Technology::UN Databases::UNF Data mining thema EDItEUR::U Computing and Information Technology::UY Computer science::UYQ Artificial intelligence thema EDItEUR::U Computing and Information Technology::UY Computer science::UYQ Artificial intelligence::UYQE Expert systems / knowledge-based systems transformers