Philipp Marquetand
- S pai NN: equivariant message passing for excited-state nonadiabatic molecular dynamics
2024/01/01 by Sascha Mausenberger, Carolin Müller, Alexandre Tkatchenko +3 · 1 voice · 6 citations
Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Machine Learning in Materials Science #Spectroscopy and Quantum Chemical Studies
- Solving the electronic Schr "odinger equation for multiple nuclear\n geometries with weight-sharing deep neural networks
2021/05/18 by Michael Scherbela, Scherbela, Michael, Rafael Reisenhofer +7 · 4 citations
Computer Science · Engineering · #Advanced Data Processing Techniques #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #Computational Physics and Python Applications #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Neural Networks and Applications
- Gold-standard solutions to the Schrödinger equation using deep learning: How much physics do we need?
2022/05/19 by Leon Gerard, Gerard, Leon, Michael Scherbela +5 · 3 citations
Materials Science · Physics and Astronomy · Chemical Engineering · #Machine Learning in Materials Science #Advanced Chemical Physics Studies #Catalysis and Oxidation Reactions
- Molecular Dynamics with Neural-Network Potentials
2018/12/18 by Michael Gastegger, Gastegger, Michael, Philipp Marquetand +1 · 2 citations
Materials Science · Computer Science · Engineering · #Machine Learning in Materials Science #Computational Drug Discovery Methods #Advanced Chemical Sensor Technologies