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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

313

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1

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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

534

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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

1,132

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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

1,151

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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

338

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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

589

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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

175

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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

901

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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

280

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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

580

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

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

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

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

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

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

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

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

DL_FFLUX: a parallel, quantum chemical topology force field

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

16 results in Keywords: gaussian process regression