Anders S. Christensen

collaborators

3 papers

physics.chem-ph2020

ML Models of Vibrating H $_{2}$ CO: Comparing Reproducing Kernels, FCHL and PhysNet

Silvan Käser, Debasish Koner, Anders S. Christensen +2

Machine Learning (ML) has become a promising tool for improving the quality of atomistic simulations. Using formaldehyde as a benchmark system for intramolecular interactions, a co…

physics.chem-ph2019

Neural networks and kernel ridge regression for excited states dynamics of CH $_{2}$ NH $_{2}^{+}$ : From single-state to multi-state representations and multi-property machine learning models

Julia Westermayr, Felix A. Faber, Anders S. Christensen +2

Excited-state dynamics simulations are a powerful tool to investigate photo-induced reactions of molecules and materials and provide complementary information to experiments. Since…

physics.chem-ph2019

Operator quantum machine learning: Navigating the chemical space of response properties

Anders S. Christensen, O. Anatole von Lilienfeld

The identification and use of structure property relationships lies at the heart of the chemical sciences. Quantum mechanics forms the basis for the unbiased virtual exploration of…

ML Models of Vibrating H2​CO: Comparing Reproducing Kernels, FCHL and PhysNet

Neural networks and kernel ridge regression for excited states dynamics of CH2​NH2+​: From single-state to multi-state representations and multi-property machine learning models

Operator quantum machine learning: Navigating the chemical space of response properties

ML Models of Vibrating H $_{2}$ CO: Comparing Reproducing Kernels, FCHL and PhysNet

Neural networks and kernel ridge regression for excited states dynamics of CH $_{2}$ NH $_{2}^{+}$ : From single-state to multi-state representations and multi-property machine learning models