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Biochemistry | Photobiology | Quantum Chemistry Deep learning study of tyrosine reveals that roaming can lead to photodamage. June 2, 2022
Chemistry | Quantum Mechanics Generating transition states of isomerization reactions with deep learning. October 28, 2020
Medicinal Chemistry Site-Level Bioactivity of Small-Molecules from Deep-Learned Representations of Quantum Chemistry. October 21, 2020
Chemistry | Machine Learning | Quantum Chemistry OrbNet: Deep learning for quantum chemistry using symmetry-adapted atomic-orbital features. October 2, 2020
Computational Chemistry | Quantum Chemistry Deep-neural-network solution of the electronic Schrödinger equation. September 24, 2020
Quantum Chemistry Symmetrical Graph Neural Network for Quantum Chemistry with Dual Real and Momenta Space. August 13, 2020
Chemistry | Materials Science | Pharmaceutical Science Deep Learning for Deep Chemistry: Optimizing the Prediction of Chemical Patterns. February 10, 2020
Chemistry | Materials Science Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions. November 15, 2019
Chemistry | Materials Science QM-sym, a symmetrized quantum chemistry database of 135 kilo molecules. October 24, 2019
Chemistry | Machine Learning | Materials Science SchNetPack: A Deep Learning Toolbox For Atomistic Systems. April 16, 2019