Algebraic graph-assisted bidirectional transformers for molecular property prediction - Chen, Dong; Gao, Kaifu; Nguyen, Duc Duy; Chen, Xin; Jiang, Yi; Wei, Guo-Wei; Pan, Feng (Nature communications, 2021)
Keywords: 631/114/1305; 631/92/606; 631/92/96; Algebra; Algorithms; Artificial neural networks; Blood-Brain Barrier - drug effects; Coders; Computer Simulation; Databases, Chemical; Datasets; Decision trees; Drug Discovery - methods; Drug-Related Side Effects and Adverse Reactions; Environmental protection; Graphical representations; Humanities and Social Sciences; Hydrophobic and Hydrophilic Interactions; Learning algorithms; Machine Learning; Molecular Conformation; Molecular properties; multidisciplinary; Neural networks; Neural Networks, Computer; Pharmaceutical Preparations - chemistry; Physical chemistry; Predictions; Science; Science (multidisciplinary); Toxicity; Transformers