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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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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

718

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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

487

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1

Citations

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

877

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Theoretical and Computational Chemistry

Working Paper

Gaussian Process Regression (GPR) Method for the Prediction of Rate Coefficients of Gas-phase Reactions in Chemical Ionization Mass Spectrometry

MANJEET BHATIA

Version 1 posted 15 December 2022

214

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1

Citations

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

1,095

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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

207

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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

436

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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 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

529

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Refine Search

15 results in Gaussian process regression in Keywords: Gaussian process regression

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

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 Molecular Geometry Optimization Based on Gradient-Enhanced Kriging

Gaussian Process Regression (GPR) Method for the Prediction of Rate Coefficients of Gas-phase Reactions in Chemical Ionization Mass Spectrometry

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

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

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

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

Learning Conductance: Gaussian Process Regression for Molecular Electronics

15 results in Keywords: Gaussian process regression