Bioinformatics | Chemistry | Pharmacology ChemistGA: A Chemical Synthesizable Accessible Molecular Generation Algorithm for Real-World Drug Discovery. September 6, 2022
Bioinformatics | Pharmacology RELATION: A Deep Generative Model for Structure-Based De Novo Drug Design. June 17, 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
Artificial Intelligence | Bioinformatics | Drug design MG-BERT: leveraging unsupervised atomic representation learning for molecular property prediction. May 5, 2021
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
Biomedicine | Computational Biology | Drug Discovery TrimNet: learning molecular representation from triplet messages for biomedicine. November 4, 2020