Deep Learning for UV Absorption Spectra with SchNarc: First Steps Towards Transferability in Chemical Compound Space

15 July 2020

Papers citing "Deep Learning for UV Absorption Spectra with SchNarc: First Steps Towards Transferability in Chemical Compound Space"

6 / 6 papers shown

Title
Investigating Data Hierarchies in Multifidelity Machine Learning for Excitation Energies Vivin Vinod Peter Zaspel 23 0 0 15 Oct 2024
Predicting Properties of Periodic Systems from Cluster Data: A Case Study of Liquid Water Viktor Zaverkin David Holzmüller Robin Schuldt Johannes Kastner 28 15 0 03 Dec 2023
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 50 373 0 05 Aug 2022
Excited state, non-adiabatic dynamics of large photoswitchable molecules using a chemically transferable machine learning potential Simon Axelrod E. Shakhnovich Rafael Gómez-Bombarelli 29 49 0 10 Aug 2021
Machine learning for electronically excited states of molecules Julia Westermayr P. Marquetand 25 257 0 10 Jul 2020
Representations of molecules and materials for interpolation of quantum-mechanical simulations via machine learning Marcel F. Langer Alex Goessmann M. Rupp AI4CE 23 92 0 26 Mar 2020