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Physical Chemistry

Working Paper

Neural Network Based ∆-Machine learning approach efficiently brings the DFT potential energy surface to the CCSD(T) quality: a case for the OH + CH3OH reaction

Kaisheng Song, Jun Li

Version 2 posted 07 December 2022

283

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Theoretical and Computational Chemistry

Review

Data Quality, Data Sampling and Data Fitting: A Tutorial Guide for Constructing Full-dimensional Accurate Potential Energy Surfaces (PESs) of Small Molecular Systems

Jun Li, Yang Liu

Version 2 posted 12 May 2023

532

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Theoretical and Computational Chemistry

Working Paper

BAND NN: A Deep Learning Framework For Energy Prediction and Geometry Optimization of Organic Small Molecules

Siddhartha Laghuvarapu, Yashaswi Pathak, U. Deva Priyakumar

Version 1 posted 06 September 2019

1,218

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Physical Chemistry

Working Paper

Pressure-Dependent Kinetics of Peroxy Radicals Formed in Isobutanol Combustion

Mark Goldman, Jesse Kroll, William H. Green

Version 1 posted 29 May 2020

396

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Theoretical and Computational Chemistry

Working Paper

Parametrically Managed Activation Function for a Fitting a Neural Network Potential with Physical Behavior Enforced by a Low-Dimensional Potential

Farideh Badichi Akher, Yinan Shu, Zoltan Varga, Suman Bhaumik, Donald Truhlar

Version 2 posted 27 April 2023

298

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2

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Physical Chemistry

Working Paper

Permutation-Invariant-Polynomial Neural-Network-based Δ-Machine Learn-ing Approach: A Case for the HO2 Self-reaction and its Dynamics Study

Yang Liu, Jun Li

Version 2 posted 25 April 2022

229

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Theoretical and Computational Chemistry

Working Paper

Explore the Chemical Space of Linear Alkanes Pyrolysis via Deep Potential Generator

Jinzhe Zeng, Linfeng Zhang, Han Wang, Tong Zhu

Version 1 posted 10 September 2020

1,438

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Physical Chemistry

Working Paper

The Significance of the Amorphous Potential Energy Landscape for Dictating Glassy Dynamics and Driving Solid-State Crystallisation

Michael T. Ruggiero, Marcin Krynski, Eric Ofosu Kissi, Juraj Sibik, Daniel Markl, Nicholas Y. Tan, Denis Arslanov, Wim van der Zande, Britta Redlich, Timothy M. Korter, Holger Grohganz, Korbinian Lobmann, Thomas Rades, Stephen R. Elliott, J. Axel Zeitler

Version 2 posted 29 September 2017

1,471

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Theoretical and Computational Chemistry

Working Paper

Automated Construction of Neural Network Potential Energy Surface: The Enhanced Self-Organizing Incremental Neural Network Deep Potential Method

Mingyuan Xu, Tong Zhu, John ZH Zhang

Version 1 posted 06 April 2021

422

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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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23 results in Potential Energy Surface in Keywords: Potential Energy Surface

Neural Network Based ∆-Machine learning approach efficiently brings the DFT potential energy surface to the CCSD(T) quality: a case for the OH + CH3OH reaction

Data Quality, Data Sampling and Data Fitting: A Tutorial Guide for Constructing Full-dimensional Accurate Potential Energy Surfaces (PESs) of Small Molecular Systems

BAND NN: A Deep Learning Framework For Energy Prediction and Geometry Optimization of Organic Small Molecules

Pressure-Dependent Kinetics of Peroxy Radicals Formed in Isobutanol Combustion

Parametrically Managed Activation Function for a Fitting a Neural Network Potential with Physical Behavior Enforced by a Low-Dimensional Potential

Permutation-Invariant-Polynomial Neural-Network-based Δ-Machine Learn-ing Approach: A Case for the HO2 Self-reaction and its Dynamics Study

Explore the Chemical Space of Linear Alkanes Pyrolysis via Deep Potential Generator

The Significance of the Amorphous Potential Energy Landscape for Dictating Glassy Dynamics and Driving Solid-State Crystallisation

Automated Construction of Neural Network Potential Energy Surface: The Enhanced Self-Organizing Incremental Neural Network Deep Potential Method

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

23 results in Keywords: Potential Energy Surface