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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

878

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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

255

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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

1,078

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Chemical Engineering and Industrial Chemistry

Working Paper

Machine Learning as a Tool to Engineer Microstructures: Morphological Prediction of Tannin-Based Colloids Using Bayesian Surrogate Models

Soo-Ah Jin, Tero Kämäräinen, Patrick Rinke, Orlando J. Rojas, Milica Todorovic

Version 1 posted 26 April 2021

308

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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

1,098

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Theoretical and Computational Chemistry

Working Paper

Active Learning of Many-Body Configuration Space: Application to the Cs+–water MB-nrg Potential Energy Function as a Case Study

Yaoguang Zhai, Alessandro Caruso, Sicun Gao, Paesani Lab

Version 1 posted 23 January 2020

720

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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

499

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1

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Theoretical and Computational Chemistry

Working Paper

Restricted-Variance Constrained, Reaction Path, and Transition State Molecular Optimizations Using Gradient-Enhanced Kriging

Ignacio Fernández Galván, Gerardo Raggi, Roland Lindh

Version 3 posted 30 December 2020

540

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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

539

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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

211

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Refine Search

15 results in gaussian process regression in Keywords: gaussian process regression

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

DL_FFLUX: a parallel, quantum chemical topology force field

Exchange Spin Coupling from Gaussian Process Regression

Machine Learning as a Tool to Engineer Microstructures: Morphological Prediction of Tannin-Based Colloids Using Bayesian Surrogate Models

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

Active Learning of Many-Body Configuration Space: Application to the Cs+–water MB-nrg Potential Energy Function as a Case Study

The Use of Kriging Within the SCF Procedure

Restricted-Variance Constrained, Reaction Path, and Transition State Molecular Optimizations Using Gradient-Enhanced Kriging

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

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

15 results in Keywords: gaussian process regression