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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

1,087

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Catalysis

Working Paper

The Stability and Dynamics of Zeolite-Confined Gold Nanoclusters

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

Version 2 posted 27 June 2024

662

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Physical Chemistry

Review

Development and Validation of Neural Network Potentials for Multicomponent Oxide Glasses

Ryuki Kayano, Yaohiro Inagaki, Ryuta Matsubara, Keisuke Ishida, Takahiro Ohkubo

Version 2 posted 10 July 2024

237

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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

566

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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

759

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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

912

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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

1,495

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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

547

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6

Citations

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

847

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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

232

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Refine Search

12 results in Neural Network Potentials in Keywords: Neural Network Potentials

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

The Stability and Dynamics of Zeolite-Confined Gold Nanoclusters

Development and Validation of Neural Network Potentials for Multicomponent Oxide Glasses

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

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

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?

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

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

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

12 results in Keywords: Neural Network Potentials