Managing Expectations and Imbalanced Training Data in Reactive Force Field Development: An Application to Water Adsorption on Alumina-Reference-Cited by-同舟云学术

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Managing Expectations and Imbalanced Training Data in Reactive Force Field Development: An Application to Water Adsorption on Alumina

Published:2024-04-19 Issue:9 Volume:20 Page:3779-3797
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Dumortier Loïc¹²,Chizallet Céline³^ORCID,Creton Benoit¹^ORCID,de Bruin Theodorus¹^ORCID,Verstraelen Toon²^ORCID

Affiliation:

1. IFP Energies nouvelles, 1 et 4 Avenue de Bois-Préau, 92852 Rueil-Malmaison, France

2. Center for Molecular Modeling (CMM), Ghent University, Technologiepark-Zwijnaarde 46, Zwijnaarde, B-9052 Ghent, Belgium

3. IFP Energies nouvelles, Rond-point de l’échangeur de Solaize, BP3, 69360 Solaize, France

Funder

IFP Energies Nouvelles

Bijzonder Onderzoeksfonds UGent

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c01009

Reference138 articles.

1. Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States

2. Automated Discovery of Reaction Pathways, Rate Constants, and Transition States Using Reactive Molecular Dynamics Simulations

3. Initiation Mechanisms and Kinetics of Pyrolysis and Combustion of JP-10 Hydrocarbon Jet Fuel

4. A Reactive Molecular Dynamics Study of n-Heptane Pyrolysis at High Temperature

5. ReaxFF Molecular Dynamics Simulations of Thermal Reactivity of Various Fuels in Pyrolysis and Combustion

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