Bioinformatics | Chemoinformatics | Drug Discovery | Pharmacology GR-pKa: a message-passing neural network with retention mechanism for pKa prediction. August 22, 2024
Drug Development | Pharmacology BiMPADR: A Deep Learning Framework for Predicting Adverse Drug Reactions in New Drugs. April 27, 2024
Other Quantitative structure-property relationship modelling on autoignition temperature: evaluation and comparative analysis. February 19, 2024
Computational Science | Materials Science Deep-learning density functional theory Hamiltonian for efficient ab initio electronic-structure calculation. January 4, 2024
Chemistry | Pharmaceutical Sciences A Simple Way to Incorporate Target Structural Information in Molecular Generative Models. June 15, 2023
Chemistry | Energy Storage | Materials Science Chemistry-Informed Machine Learning for Polymer Electrolyte Discovery. February 27, 2023
Polymer Cheminformatics Representing Polymers as Periodic Graphs with Learned Descriptors for Accurate Polymer Property Predictions. November 2, 2022
Drug Development | Virology Discovery of novel SARS-CoV-2 3CL protease covalent inhibitors using deep learning-based screen. November 1, 2022
Bioinformatics | Pharmacology | Virology A geometric deep learning model for display and prediction of potential drug-virus interactions against SARS-CoV-2. August 31, 2022
Chemistry | Material Science Knowledge-Embedded Message-Passing Neural Networks: Improving Molecular Property Prediction with Human Knowledge. November 1, 2021
Chemistry | Computer Science | Pharmaceutical Sciences A self-attention based message passing neural network for predicting molecular lipophilicity and aqueous solubility. January 12, 2021