Search Results - "Davie, Stuart J"

FEREBUS: Highly parallelized engine for kriging training by Di Pasquale, Nicodemo, Bane, Michael, Davie, Stuart J., Popelier, Paul L. A.

“…FFLUX is a novel force field based on quantum topological atoms, combining multipolar electrostatics with IQA intraatomic and interatomic energy terms. The…”
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Prediction of Intramolecular Polarization of Aromatic Amino Acids Using Kriging Machine Learning by Fletcher, Timothy L, Davie, Stuart J, Popelier, Paul L. A

“…Present computing power enables novel ways of modeling polarization. Here we show that the machine learning method kriging accurately captures the way the…”
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Incorporation of local structure into kriging models for the prediction of atomistic properties in the water decamer by Davie, Stuart J, Di Pasquale, Nicodemo, Popelier, Paul L. A.

“…Machine learning algorithms have been demonstrated to predict atomistic properties approaching the accuracy of quantum chemical calculations at significantly…”
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Optimization Algorithms in Optimal Predictions of Atomistic Properties by Kriging by Di Pasquale, Nicodemo, Davie, Stuart J, Popelier, Paul L. A

“…The machine learning method kriging is an attractive tool to construct next-generation force fields. Kriging can accurately predict atomistic properties, which…”
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Geometry Optimization with Machine Trained Topological Atoms by Zielinski, François, Maxwell, Peter I., Fletcher, Timothy L., Davie, Stuart J., Di Pasquale, Nicodemo, Cardamone, Salvatore, Mills, Matthew J. L., Popelier, Paul L. A.

“…The geometry optimization of a water molecule with a novel type of energy function called FFLUX is presented, which bypasses the traditional bonded potentials…”
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The free energy of expansion and contraction: treatment of arbitrary systems using the Jarzynski equality by Davie, Stuart J, Reid, James C, Searles, Debra J

“…Thermodynamic integration, free energy perturbation, and slow change techniques have long been utilised in the calculation of free energy differences between…”
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Free Energy Calculations with Reduced Potential Cutoff Radii by Davie, Stuart J, Reid, James C, Searles, Debra J

“…The Jarzynski Equality, the Crooks Fluctuation Theorem, and the Maximum Likelihood Estimator use a nonequilibrium approach for the determination of free energy…”
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Applicability of optimal protocols and the Jarzynski equality by Davie, Stuart J, Jepps, Owen G, Rondoni, Lamberto, Reid, James C, Searles, Debra J

“…The Jarzynski equality is a well-known and widely used identity, relating the free energy difference between two states of a system to the work done over some…”
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FEREBUS: Highly parallelized engine for kriging training: FEREBUS: Highly Parallelized Engine by Di Pasquale, Nicodemo, Bane, Michael, Davie, Stuart J., Popelier, Paul L. A.

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Optimal protocols and the Jarzynski equality by Davie, Stuart J, Jepps, Owen G, Rondoni, Lamberto, Reid, James C, Searles, Debra J

“…Physica Scripta, 89, 048002 (2014) The Jarzynski Equality is a well-known and widely used identity, relating the free energy difference between two states of a…”
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