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Theoretical and Computational Chemistry

Working Paper

Restricted-Variance Molecular Geometry Optimization Based on Gradient-Enhanced Kriging

Gerardo Raggi, Ignacio Fernández Galván, Christian L. Ritterhoff, Morgane Vacher, Roland Lindh

Version 3 posted 27 April 2020

893

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Theoretical and Computational Chemistry

Working Paper

Exchange Spin Coupling from Gaussian Process Regression

Marc Philipp Bahlke, Natnael Mogos, Jonny Proppe, Carmen Herrmann

Version 3 posted 08 July 2020

1,125

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Catalysis

Working Paper

In-Silico-Assisted Derivatization of Triarylboranes for the Catalytic Reductive Functionalization of Amino Acids with H2

Yusei Hisata, Takashi Washio, Shinobu Takizawa, Sensuke Ogoshi, Yoichi Hoshimoto

Version 1 posted 03 November 2023

517

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Theoretical and Computational Chemistry

Working Paper

DL_FFLUX: a parallel, quantum chemical topology force field

Ben Symons, Michael Bane, Paul Popelier

Version 1 posted 22 June 2021

271

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Theoretical and Computational Chemistry

Working Paper

Application of the FFLUX Force Field to Molecular Crystals: A Study of Formamide

Matt Brown, Jonathan Skelton, Paul Popelier

Version 1 posted 13 June 2023

162

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Theoretical and Computational Chemistry

Working Paper

Application of quantum chemical topology force field FFLUX to condensed matter simulations: liquid water

Paul Popelier, Ben Symons

Version 1 posted 06 April 2022

238

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Theoretical and Computational Chemistry

Working Paper

Learning to Use the Force: Fitting Repulsive Potentials in Density-Functional Tight-Binding with Gaussian Process Regression

Chiara Panosetti, Artur Engelmann, Lydia Nemec, Karsten Reuter, Johannes T. Margraf

Version 1 posted 02 October 2019

1,115

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Theoretical and Computational Chemistry

Working Paper

The Use of Kriging Within the SCF Procedure

Christian L. Ritterhoff

Version 1 posted 09 March 2020

526

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1

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Materials Chemistry

Working Paper

Hybrid Computational-Experimental Data-Driven Design of Self-Assembling Pi-Conjugated Peptides

Kirill Shmilovich, Sayak Panda, Anna Stouffer, John Tovar, Andrew Ferguson

Version 1 posted 10 August 2021

574

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Theoretical and Computational Chemistry

Working Paper

Learning Conductance: Gaussian Process Regression for Molecular Electronics

Michael Deffner, Marc Philipp Weise, Haitao Zhang, Maike Mücke, Jonny Proppe, Ignacio Franco, Carmen Herrmann

Version 2 posted 22 June 2022

585

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Refine Search

16 results in gaussian process regression in Keywords: gaussian process regression

Restricted-Variance Molecular Geometry Optimization Based on Gradient-Enhanced Kriging

Exchange Spin Coupling from Gaussian Process Regression

In-Silico-Assisted Derivatization of Triarylboranes for the Catalytic Reductive Functionalization of Amino Acids with H2

DL_FFLUX: a parallel, quantum chemical topology force field

Application of the FFLUX Force Field to Molecular Crystals: A Study of Formamide

Application of quantum chemical topology force field FFLUX to condensed matter simulations: liquid water

Learning to Use the Force: Fitting Repulsive Potentials in Density-Functional Tight-Binding with Gaussian Process Regression

The Use of Kriging Within the SCF Procedure

Hybrid Computational-Experimental Data-Driven Design of Self-Assembling Pi-Conjugated Peptides

Learning Conductance: Gaussian Process Regression for Molecular Electronics

16 results in Keywords: gaussian process regression