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Theoretical and Computational Chemistry

Working Paper

Modeling LiF and FLiBe Molten Salts with Robust Neural Network Interatomic Potentials

Stephen T. Lam, Qing-Jie Li, Ronald Ballinger, Charles Forsberg, Ju Li

Version 2 posted 21 January 2021

532

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Theoretical and Computational Chemistry

Working Paper

Incorporating Neural Networks into the AMOEBA Polarizable Force Field

Yanxing Wang, Théo Jaffrelot Inizan, Chengwen Liu, Jean-Philip Piquemal, Pengyu Ren

Version 3 posted 14 December 2023

528

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Theoretical and Computational Chemistry

Working Paper

Simulating Protein-Ligand Binding with Neural Network Potentials

Shae-Lynn Lahey, Christopher Rowley

Version 1 posted 29 November 2019

736

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Theoretical and Computational Chemistry

Working Paper

Benchmarking Force Field and the ANI Neural Network Potentials for the Torsional Potential Energy Surface of Biaryl Drug Fragments

Shae-Lynn Lahey, Từ Nguyễn Thiên Phúc, Christopher Rowley

Version 2 posted 02 November 2020

813

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Materials Chemistry

Working Paper

Development and Application of a Single Neural Network Potential for IRMOF-n (n=1,4,6,7,10)

Omer Tayfuroglu, Abdul Kadir Kocak, Yunus Zorlu

Version 1 posted 07 December 2021

215

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Catalysis

Working Paper

Elucidating the Fluxionality and Dynamics of Zeolite-Confined Au Nanoclusters Using Machine Learning Potentials

Chenghan Sun, Siddharth Sonti, Zekun Chen, Davide Donadio, Surl-Hee Ahn, Ambarish Kulkarni

Version 1 posted 15 November 2023

269

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Theoretical and Computational Chemistry

Working Paper

Reweighting from Molecular Mechanics Force Fields to the ANI-2x Neural Network Potential

Sara Tkaczyk, Johannes Karwounopoulos, Andreas Schöller, H. Lee Woodcock, Thierry Langer, Stefan Boresch, Marcus Wieder

Version 3 posted 19 March 2024

838

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Physical Chemistry

Working Paper

Predicting the properties of salt water using neural network potentials and continuum solvent theory

Joshua Pagotto, Junji Zhang, Timothy Duignan

Version 1 posted 09 June 2022

458

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4

Citations

Theoretical and Computational Chemistry

Working Paper

A “short blanket” dilemma for a state-of-the-art neural network potential for water: Reproducing experimental properties or the physics of the underlying many-body interactions?

Yaoguang Zhai, Alessandro Caruso, Sigbjørn L. Bore, Zhishang Luo, Francesco Paesani

Version 5 posted 01 February 2023

1,394

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Nanoscience

Working Paper

A Neural Network Potential with Rigorous Treatment of Long-Range Dispersion

Tu Nguyen Thien Phuc, Nazanin Rezajooei, Erin Johnson, Christopher Rowley

Version 2 posted 29 December 2022

803

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Refine Search

10 results in neural network potentials in Keywords: neural network potentials

Modeling LiF and FLiBe Molten Salts with Robust Neural Network Interatomic Potentials

Incorporating Neural Networks into the AMOEBA Polarizable Force Field

Simulating Protein-Ligand Binding with Neural Network Potentials

Benchmarking Force Field and the ANI Neural Network Potentials for the Torsional Potential Energy Surface of Biaryl Drug Fragments

Development and Application of a Single Neural Network Potential for IRMOF-n (n=1,4,6,7,10)

Elucidating the Fluxionality and Dynamics of Zeolite-Confined Au Nanoclusters Using Machine Learning Potentials

Reweighting from Molecular Mechanics Force Fields to the ANI-2x Neural Network Potential

Predicting the properties of salt water using neural network potentials and continuum solvent theory

A “short blanket” dilemma for a state-of-the-art neural network potential for water: Reproducing experimental properties or the physics of the underlying many-body interactions?

A Neural Network Potential with Rigorous Treatment of Long-Range Dispersion

10 results in Keywords: neural network potentials