Machine Learning | Theoretical Chemistry Predicting redox potentials by graph-based machine learning methods. June 26, 2024
Bioinformatics | Chemoinformatics | Computational Biology SAnDReS 2.0: Development of machine-learning models to explore the scoring function space. June 20, 2024
Bioinformatics | Oncology | Pharmacology GraphEGFR: Multi-task and transfer learning based on molecular graph attention mechanism and fingerprints improving inhibitor bioactivity prediction for EGFR family proteins on data scarcity. May 7, 2024
Drug Development | Pharmaceutical Chemistry Machine learning-assisted search for novel coagulants: When machine learning can be efficient even if data availability is low. January 4, 2024
Bioinformatics | Chemistry | Computational Biology Enhanced sampling in explicit solvent by deep learning module in FSATOOL. May 16, 2023
Chemical Engineering | Chemistry Advancing molecular graphs with descriptors for the prediction of chemical reaction yields. October 20, 2022
Chemistry | Pharmacology Conformer-RL: A deep reinforcement learning library for conformer generation. October 19, 2022
Other Picture-word order compound protein interaction: Predicting compound-protein interaction using structural images of compounds. November 30, 2021
Chemistry | Quantum dynamics Efficient prediction for high precision CO-N potential energy surface by stacking ensemble DNN. November 17, 2021
Bioinformatics | Computational Chemistry ProteinUnet-An efficient alternative to SPIDER3-single for sequence-based prediction of protein secondary structures. October 15, 2020
Chemistry | Computational Chemistry BAND NN: A Deep Learning Framework for Energy Prediction and Geometry Optimization of Organic Small Molecules. December 17, 2019