519 citations · 3k across the 38 of their papers we have counts for
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Deep Learning for UV Absorption Spectra with SchNarc: First Steps Towards Transferability in Chemical Compound Space
Julia Westermayr, Philipp Marquetand
Machine learning (ML) has shown to advance the research field of quantum chemistry in almost any possible direction and has recently also entered the excited states to investigate…
Machine learning for electronically excited states of molecules
Julia Westermayr, Philipp Marquetand
Electronically excited states of molecules are at the heart of photochemistry, photophysics, as well as photobiology and also play a role in material science. Their theoretical des…
Machine learning and excited-state molecular dynamics
Julia Westermayr, Philipp Marquetand
Machine learning is employed at an increasing rate in the research field of quantum chemistry. While the majority of approaches target the investigation of chemical systems in thei…
Photoinduced ultrafast dynamics and control of chemical reactions: from quantum to classical dynamics
Leticia González, Philipp Marquetand
This perspective on laser control provides a quick overview over different schemes for coherent control of chemical reactions and photophysical processes. It originally appeared in…
Combining SchNet and SHARC: The SchNarc machine learning approach for excited-state dynamics
Julia Westermayr, Michael Gastegger, Philipp Marquetand
In recent years, deep learning has become a part of our everyday life and is revolutionizing quantum chemistry as well. In this work, we show how deep learning can be used to advan…