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05/28/2022
So3krates – Self-attention for higher-order geometric interactions on arbitrary length-scales
The application of machine learning methods in quantum chemistry has ena...
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05/17/2022
Accurate Machine Learned Quantum-Mechanical Force Fields for Biomolecular Simulations
Molecular dynamics (MD) simulations allow atomistic insights into chemic...
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03/30/2022
Automatic Identification of Chemical Moieties
In recent years, the prediction of quantum mechanical observables with m...
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06/04/2021
SE(3)-equivariant prediction of molecular wavefunctions and electronic densities
Machine learning has enabled the prediction of quantum chemical properti...
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05/01/2021
SpookyNet: Learning Force Fields with Electronic Degrees of Freedom and Nonlocal Effects
In recent years, machine-learned force fields (ML-FFs) have gained incre...
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02/05/2021
Equivariant message passing for the prediction of tensorial properties and molecular spectra
Message passing neural networks have become a method of choice for learn...
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10/14/2020