Chemistry | Machine Learning | Molecular Modeling Capturing the potential energy landscape of large size molecular clusters from atomic interactions up to a 4-body system using deep learning. November 2, 2022
Chemistry | Data Science | Pharmaceutical Sciences Accurate predictions of aqueous solubility of drug molecules the multilevel graph convolutional network (MGCN) and SchNet architectures. October 16, 2020
Chemistry | Photochemistry | Quantum Chemistry Combining SchNet and SHARC: The SchNarc Machine Learning Approach for Excited-State Dynamics. April 20, 2020
Bioinformatics | Chemical Physics SchNet – A deep learning architecture for molecules and materials. July 1, 2018