93 citations · 363 across the 16 of their papers we have counts for
3 papers · 2 filters
Lifelong Machine Learning Potentials for Chemical Reaction Network Explorations
Marco Eckhoff, Markus Reiher
Recent developments in computational chemistry facilitate the automated quantum chemical exploration of chemical reaction networks for the in-silico prediction of synthesis pathway…
Machine Learning Enhanced Calculation of Quantum-Classical Binding Free Energies
Moritz Bensberg, Marco Eckhoff, F. Emil Thomasen +10
Binding free energies are a key element in understanding and predicting the strength of protein--drug interactions. While classical free energy simulations yield good results for m…
Hierarchical quantum embedding by machine learning for large molecular assemblies
Moritz Bensberg, Marco Eckhoff, Raphael T. Husistein +9
We present a quantum-in-quantum embedding strategy coupled to machine learning potentials to improve on the accuracy of quantum-classical hybrid models for the description of large…