Optimal protocols and the Jarzynski equality

Autor: Davie, Stuart J., Jepps, Owen G., Rondoni, Lamberto, Reid, James C., Searles, Debra J.

Publikováno v: 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 system to the work done over some arbitrary, nonequilibrium transformation between the two states. Despite being valid for bo

Externí odkaz: http://arxiv.org/abs/1311.3018

Geometry Optimization with Machine Trained Topological Atoms

Autor: Zielinski, François, Maxwell, Peter I., Fletcher, Timothy L., Davie, Stuart J., Di Pasquale, Nicodemo, Cardamone, Salvatore, Mills, Matthew J. L., Popelier, Paul L. A.

Publikováno v: Scientific Reports, Vol 7, Iss 1, Pp 1-18 (2017)
Zielinski, F, Maxwell, P, Fletcher, T, Davie, S J, Di Pasquale, N, Cardamone, S, Mills, M J L & Popelier, P 2017, ' Geometry Optimization with Machine Trained Topological Atoms ', Scientific Reports . https://doi.org/10.1038/s41598-017-12600-3
Scientific Reports

The geometry optimization of a water molecule with a novel type of energy function called FFLUX is presented, which bypasses the traditional bonded potentials. Instead, topologically-partitioned atomic energies are trained by the machine learning met

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid_dedup__::45b16351d89f7715642319678d6eb75a
http://link.springer.com/article/10.1038/s41598-017-12600-3

Incorporation of local structure into kriging models for the prediction of atomistic properties in the water decamer

Autor: Davie, Stuart J, Di Pasquale, Nicodemo, Popelier, Paul L. A.

Publikováno v: Journal of Computational Chemistry

Machine learning algorithms have been demonstrated to predict atomistic properties approaching the accuracy of quantum chemical calculations at significantly less computational cost. Difficulties arise, however, when attempting to apply these techniq

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::9f0cd2098da63886d8a8d0bfaefa87ee
http://europepmc.org/articles/PMC5031213

Optimization Algorithms in Optimal Predictions of Atomistic Properties by Kriging

Autor: Pasquale, Nicodemo Di, Davie, Stuart J, Popelier, Paul LA

Publikováno v: Pasquale, N D, Davie, S J & Popelier, P LA 2016, ' Optimization Algorithms in Optimal Predictions of Atomistic Properties by Kriging ', Journal of Chemical Theory and Computation, vol. 12, no. 4, pp. 1499−1513 . https://doi.org/10.1021/acs.jctc.5b00936

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______3818::2ff1a084747b0f1469e2bd05f0aadf8c
https://doi.org/10.1021/acs.jctc.5b00936

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