Search

10 results in Keywords: machine learning force field

Theoretical and Computational Chemistry

Working Paper

PairNet: Predicting Correlation Energies with Correlated Features

Zhihao Deng, Chang Liu, Haigang Lin, Yingsheng Zhang

Version 1 posted 03 April 2023

256

Downloads

Catalysis

Working Paper

Probing the role of acid site distribution on water structure in aluminosilicate zeolites: insights from molecular dynamics

Mingze Zheng, Brandon C. Bukowski

Version 3 posted 19 February 2024

542

Downloads

Physical Chemistry

Working Paper

Spatio-Temporal Characterization of Water Diffusion Anomalies in Saline Solutions Using Machine Learning Force Field

Ji Woong Yu, Sebin Kim, Jae Hyun Ryu, Won Bo Lee, Tae Jun Yoon

Version 1 posted 19 April 2024

218

Downloads

Physical Chemistry

Working Paper

Developing Differentiable Long-Range Force Field for Proteins with E(3) Neural Network Predicted Asymptotic Parameters

Zheng Cheng, Hangrui Bi, Siyuan Liu, Junmin Chen, Alston J. Misquitta, Kuang Yu

Version 2 posted 29 May 2024

384

Downloads

Theoretical and Computational Chemistry

Working Paper

Comparison of Machine-Learning and Classical Force Fields in Simulating the Solvation of Small Organic Molecules in Acetonitrile

Sangni Xun, Fang Liu

Version 2 posted 01 November 2023

644

Downloads

Materials Science

Working Paper

Predicting Structural Properties of Pure Silica Zeolites Using Deep Neural Network Potentials

Tyler Sours, Ambarish Kulkarni

Version 2 posted 23 December 2022

318

Downloads

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

1,256

Downloads

Theoretical and Computational Chemistry

Working Paper

Linear Atomic Cluster Expansion Force Fields for Organic Molecules: beyond RMSE

David Peter Kovacs, Cas van der Oord, Jiri Kucera, Alice Allen, Daniel Cole, Christoph Ortner, Gabor Csanyi

Version 4 posted 12 October 2021

1,923

Downloads

Theoretical and Computational Chemistry

Working Paper

Machine Learning Force Field Aided Cluster Expansion Approach to Configurationally Disordered Materials: Critical Assessment of Training Set Selection and Size Convergence

Jun-Zhong Xie, Xu-Yuan Zhou, Dong Luan, Hong Jiang

Version 1 posted 28 February 2022

456

Downloads

Theoretical and Computational Chemistry

Working Paper

Room-temperature stacking disorder in layered covalent-organic frameworks from machine-learning force fields

Ju Huang, Seung-Jae Shin, Kasper Tolborg, Alex Ganose, Gabriel Krenzer, Aron Walsh

Version 1 posted 24 March 2023

242

Downloads

Search

Refine Search

10 results in machine learning force field in Keywords: machine learning force field

PairNet: Predicting Correlation Energies with Correlated Features

Probing the role of acid site distribution on water structure in aluminosilicate zeolites: insights from molecular dynamics

Spatio-Temporal Characterization of Water Diffusion Anomalies in Saline Solutions Using Machine Learning Force Field

Developing Differentiable Long-Range Force Field for Proteins with E(3) Neural Network Predicted Asymptotic Parameters

Comparison of Machine-Learning and Classical Force Fields in Simulating the Solvation of Small Organic Molecules in Acetonitrile

Predicting Structural Properties of Pure Silica Zeolites Using Deep Neural Network Potentials

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

Linear Atomic Cluster Expansion Force Fields for Organic Molecules: beyond RMSE

Machine Learning Force Field Aided Cluster Expansion Approach to Configurationally Disordered Materials: Critical Assessment of Training Set Selection and Size Convergence

Room-temperature stacking disorder in layered covalent-organic frameworks from machine-learning force fields

10 results in Keywords: machine learning force field