Will Gerrard - Academia.edu (original) (raw)

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Papers by Will Gerrard

Research paper thumbnail of Author response for "Prediction of 15 N chemical shifts by machine learning

Research paper thumbnail of IMPRESSION - Prediction of NMR Parameters for 3-dimensional chemical structures using Machine Learning with near quantum chemical accuracy

Chemical Science

The IMPRESSION (Intelligent Machine PREdiction of Shift and Scalar information Of Nuclei) ma- chi... more The IMPRESSION (Intelligent Machine PREdiction of Shift and Scalar information Of Nuclei) ma- chine learning system provides an efficient and accurate method for the prediction of NMR pa- rameters from...

Research paper thumbnail of IMPRESSION - Prediction of NMR Parameters for 3-dimensional chemical structures using Machine Learning with near quantum chemical accuracy

Chemical Science, 2020

machine learning system provides an efficient and accurate method for the prediction of NMR param... more machine learning system provides an efficient and accurate method for the prediction of NMR parameters from 3-dimensional molecular structures. Here we demonstrate that machine learning predictions of NMR parameters, trained on quantum chemical computed values, can be as accurate as, but computationally much more efficient (tens of milliseconds per molecular structure) than, quantum chemical calculations (hours/days per molecular structure) starting from the same 3-dimensional structure. Training the machine learning system on quantum chemical predictions, rather than experimental data, circumvents the need for the existence of large, structurally diverse, error-free experimental databases and makes IMPRESSION applicable to solving 3-dimensional problems such as molecular conformation and stereoisomerism.

Research paper thumbnail of Author response for "Prediction of 15 N chemical shifts by machine learning

Research paper thumbnail of IMPRESSION - Prediction of NMR Parameters for 3-dimensional chemical structures using Machine Learning with near quantum chemical accuracy

Chemical Science

The IMPRESSION (Intelligent Machine PREdiction of Shift and Scalar information Of Nuclei) ma- chi... more The IMPRESSION (Intelligent Machine PREdiction of Shift and Scalar information Of Nuclei) ma- chine learning system provides an efficient and accurate method for the prediction of NMR pa- rameters from...

Research paper thumbnail of IMPRESSION - Prediction of NMR Parameters for 3-dimensional chemical structures using Machine Learning with near quantum chemical accuracy

Chemical Science, 2020

machine learning system provides an efficient and accurate method for the prediction of NMR param... more machine learning system provides an efficient and accurate method for the prediction of NMR parameters from 3-dimensional molecular structures. Here we demonstrate that machine learning predictions of NMR parameters, trained on quantum chemical computed values, can be as accurate as, but computationally much more efficient (tens of milliseconds per molecular structure) than, quantum chemical calculations (hours/days per molecular structure) starting from the same 3-dimensional structure. Training the machine learning system on quantum chemical predictions, rather than experimental data, circumvents the need for the existence of large, structurally diverse, error-free experimental databases and makes IMPRESSION applicable to solving 3-dimensional problems such as molecular conformation and stereoisomerism.

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