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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

937

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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

573

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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

769

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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

238

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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

1,148

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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

1,516

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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

591

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6

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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

716

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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

857

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Physical Chemistry

Working Paper

Pinpointing the Location of the Elusive Liquid-Liquid Critical Point in Water

Francesco Sciortino, Yaoguang Zhai, Sigbjørn L. Bore, Francesco Paesani

Version 2 posted 27 August 2024

499

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Refine Search

13 results in Neural network potentials in Keywords: Neural network potentials

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

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

Simulating Protein-Ligand Binding with Neural Network Potentials

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

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

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

The Stability and Dynamics of Zeolite-Confined Gold Nanoclusters

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

Pinpointing the Location of the Elusive Liquid-Liquid Critical Point in Water

13 results in Keywords: Neural network potentials