Machine learning of solvent effects on molecular spectra and reactions

v1v2 (latest)

Machine learning of solvent effects on molecular spectra and reactions

28 October 2020

Kristof T. Schütt

Klaus-Robert Muller

ArXiv (abs)PDF HTML

Papers citing "Machine learning of solvent effects on molecular spectra and reactions"

10 / 10 papers shown

Title
Artificial Intelligence in Spectroscopy: Advancing Chemistry from Prediction to Generation and Beyond Kehan Guo Yili Shen Gisela Abigail Gonzalez-Montiel Yue Huang Yujun Zhou ... Zhichun Guo Prayel Das Nitesh Chawla Olaf Wiest Wei Wei 227 2 0 14 Feb 2025
TensorNet: Cartesian Tensor Representations for Efficient Learning of Molecular Potentials Guillem Simeon Gianni De Fabritiis 106 49 0 10 Jun 2023
SchNetPack 2.0: A neural network toolbox for atomistic machine learning Kristof T. Schütt Stefaan S. P. Hessmann Niklas W. A. Gebauer Jonas Lederer M. Gastegger 83 65 0 11 Dec 2022
Graph neural networks for materials science and chemistry Patrick Reiser Marlen Neubert André Eberhard Luca Torresi Chen Zhou ... Houssam Metni Clint van Hoesel Henrik Schopmans T. Sommer Pascal Friederich GNN AI4CE 125 422 0 05 Aug 2022
Accurate Machine Learned Quantum-Mechanical Force Fields for Biomolecular Simulations Oliver T. Unke M. Stohr Stefan Ganscha Thomas Unterthiner Hartmut Maennel ... Daniel Ahlin M. Gastegger L. M. Sandonas A. Tkatchenko Klaus-Robert Muller AI4CE 70 18 0 17 May 2022
Automatic Identification of Chemical Moieties Jonas Lederer M. Gastegger Kristof T. Schütt Michael C. Kampffmeyer Klaus-Robert Muller Oliver T. Unke 69 5 0 30 Mar 2022
SE(3)-equivariant prediction of molecular wavefunctions and electronic densities Oliver T. Unke Mihail Bogojeski M. Gastegger Mario Geiger Tess E. Smidt Klaus-Robert Muller 92 94 0 04 Jun 2021
Equivariant message passing for the prediction of tensorial properties and molecular spectra Kristof T. Schütt Oliver T. Unke M. Gastegger 118 545 0 05 Feb 2021
Machine Learning Force Fields Oliver T. Unke Stefan Chmiela H. E. Sauceda M. Gastegger I. Poltavsky Kristof T. Schütt A. Tkatchenko K. Müller AI4CE 141 940 0 14 Oct 2020
Representations of molecules and materials for interpolation of quantum-mechanical simulations via machine learning Marcel F. Langer Alex Goessmann M. Rupp AI4CE 73 99 0 26 Mar 2020