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physics.chem-ph2019
IMPRESSION -- Prediction of NMR Parameters for 3-dimensional chemical structures using Machine Learning with near quantum chemical accuracy
Will Gerrard, Lars Andersen Bratholm, Martin Packer +3
The IMPRESSION (Intelligent Machine PREdiction of Shift and Scalar Information Of Nuclei) machine learning system provides an efficient and accurate route to the prediction of NMR…
physics.chem-ph2019★ 108 cited
Training neural nets to learn reactive potential energy surfaces using interactive quantum chemistry in virtual reality
Silvia Amabilino, Lars A. Bratholm, Simon J. Bennie +3
Whilst the primary bottleneck to a number of computational workflows was not so long ago limited by processing power, the rise of machine learning technologies has resulted in a pa…