Machine Learning | Quantum Chemistry Deep-learning density functionals for gradient descent optimization. November 18, 2022
High Performance Computing (HPC) | Material Science | Quantum Chemistry Scalable training of graph convolutional neural networks for fast and accurate predictions of HOMO-LUMO gap in molecules. October 17, 2022
Biochemistry | Photobiology | Quantum Chemistry Deep learning study of tyrosine reveals that roaming can lead to photodamage. June 2, 2022
Chemoinformatics | Quantum Chemistry Quantum Mechanics and Machine Learning Synergies: Graph Attention Neural Networks to Predict Chemical Reactivity. January 12, 2022
Green Energy | Material Science | Quantum Chemistry QM-symex, update of the QM-sym database with excited state information for 173 kilo molecules. November 19, 2020
Chemistry | Photochemistry | Quantum Chemistry Deep learning for UV absorption spectra with SchNarc: First steps toward transferability in chemical compound space. October 23, 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 | Photochemistry | Quantum Chemistry Combining SchNet and SHARC: The SchNarc Machine Learning Approach for Excited-State Dynamics. April 20, 2020
Quantum Chemistry | Theoretical Chemistry Learning a Local-Variable Model of Aromatic and Conjugated Systems. January 18, 2019
Chemistry | Deep Learning | Quantum Chemistry A Density Functional Tight Binding Layer for Deep Learning of Chemical Hamiltonians. November 13, 2018