Chemical Engineering | Pharmaceutical Sciences Enhancing Generic Reaction Yield Prediction through Reaction Condition-Based Contrastive Learning. January 12, 2024
Chemistry | Drug design | Pharmacology A flexible data-free framework for structure-based drug design with reinforcement learning. November 16, 2023
Other Generic Interpretable Reaction Condition Predictions with Open Reaction Condition Datasets and Unsupervised Learning of Reaction Center. October 18, 2023
Bioinformatics | Chemistry MetalProGNet: a structure-based deep graph model for metalloprotein-ligand interaction predictions. February 27, 2023
Chemistry | Drug design Learning with uncertainty to accelerate the discovery of histone lysine-specific demethylase 1A (KDM1A/LSD1) inhibitors. December 27, 2022
Bioinformatics | Chemistry | Pharmacology ChemistGA: A Chemical Synthesizable Accessible Molecular Generation Algorithm for Real-World Drug Discovery. September 6, 2022
Bioinformatics | Computer Science Proteome-Wide Profiling of the Covalent-Druggable Cysteines with a Structure-Based Deep Graph Learning Network. August 13, 2022
Drug Discovery | Pharmacology Exploring Low-Toxicity Chemical Space with Deep Learning for Molecular Generation. June 17, 2022
Chemistry | Drug Discovery | Machine Learning | Pharmaceuticals Knowledge-based BERT: a method to extract molecular features such as computational chemists. April 19, 2022
Chemistry | Computer Science Out-of-the-box deep learning prediction of quantum-mechanical partial charges by graph representation and transfer learning. January 21, 2022
Drug Discovery | Machine Learning Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models. February 18, 2021
Artificial Intelligence | Drug Discovery | Pharmacology ADMET Evaluation in Drug Discovery. 19. Reliable Prediction of Human Cytochrome P450 Inhibition Using Artificial Intelligence Approaches. October 23, 2019