108 citations · 159 across the 5 of their papers we have counts for
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physics.comp-ph2020★ 24 cited
A community-powered search of machine learning strategy space to find NMR property prediction models
Lars A. Bratholm, Will Gerrard, Brandon Anderson +26
The rise of machine learning (ML) has created an explosion in the potential strategies for using data to make scientific predictions. For physical scientists wishing to apply ML st…
physics.chem-ph2020★ 26 cited
Training atomic neural networks using fragment-based data generated in virtual reality
Silvia Amabilino, Lars A. Bratholm, Simon J. Bennie +2
The ability to understand and engineer molecular structures relies on having accurate descriptions of the energy as a function of atomic coordinates. Here we outline a new paradigm…