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Theoretical and Computational Chemistry

Working Paper

TorsionNet: A Deep Neural Network to Rapidly Predict Small Molecule Torsion Energy Profiles with the Accuracy of Quantum Mechanics

Brajesh Rai, Vishnu Sresht, Qingyi Yang, Rayomond J. Unwalla, Meihua Tu, Alan M. Mathiowetz, Gregory A. Bakken

Version 1 posted 24 December 2020

1,191

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Biological and Medicinal Chemistry

Working Paper

Prediction of Drug-likeness of Central Nervous System Drug Candidates Using a Feed-Forward Neural Network Based on Chemical Structure

Yi-Gao Yuan, Xiao Wang

Version 2 posted 31 August 2020

625

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Theoretical and Computational Chemistry

Working Paper

Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules

Yashaswi Pathak, Siddhartha Laghuvarapu, Sarvesh Mehta, U. Deva Priyakumar

Version 2 posted 10 December 2019

1,367

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Theoretical and Computational Chemistry

Working Paper

Predicting Retrosynthetic Reaction using Self-Corrected Transformer Neural Networks

Shuangjia Zheng, Jiahua Rao, Zhongyue Zhang, Jun Xu, Yuedong Yang

Version 1 posted 03 July 2019

735

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Theoretical and Computational Chemistry

Working Paper

Bundling in Molecular Dynamics Simulations to Improve Generalization Performance in High-Dimensional Neural Network Potentials

Yasuharu Okamoto

Version 1 posted 19 March 2019

576

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Theoretical and Computational Chemistry

Working Paper

A General Protocol for the Accurate Predictions of Molecular 13C/1H NMR Chemical Shifts via Machine Learning

Peng Gao, Jun Zhang, Qian Peng, Vassiliki-Alexandra Glezakou

Version 1 posted 10 December 2019

879

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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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Analytical Chemistry

Working Paper

Excitation Emission Matrix Fluorescence Spectroscopy for Combustion Generated Particulate Matter Source Identification

Jay Rutherford, Neal Dawson-Elli, Anne M. Manicone, Gregory V. Korshin, Igor V. Novosselov, Edmund Seto, Jonathan D. Posner

Version 1 posted 21 August 2019

340

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Physical Chemistry

Working Paper

Transferable Neural Network Potential Energy Surfaces for Closed-Shell Organic Molecules: Extension to Ions

Leif Jacobson, James Stevenson, Farhad Ramezanghorbani, Delaram Ghoreishi, Karl Leswing, Ed Harder, Robert Abel

Version 3 posted 21 February 2022

1,661

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Theoretical and Computational Chemistry

Working Paper

Towards fully ab initio modeling of soot formation in a nanoreactor

Qingzhao Chu, Chenguang Wang, Dongping Chen

Version 1 posted 03 February 2022

303

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44 results in neural network in Keywords: neural network

TorsionNet: A Deep Neural Network to Rapidly Predict Small Molecule Torsion Energy Profiles with the Accuracy of Quantum Mechanics

Prediction of Drug-likeness of Central Nervous System Drug Candidates Using a Feed-Forward Neural Network Based on Chemical Structure

Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules

Predicting Retrosynthetic Reaction using Self-Corrected Transformer Neural Networks

Bundling in Molecular Dynamics Simulations to Improve Generalization Performance in High-Dimensional Neural Network Potentials

A General Protocol for the Accurate Predictions of Molecular 13C/1H NMR Chemical Shifts via Machine Learning

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

Excitation Emission Matrix Fluorescence Spectroscopy for Combustion Generated Particulate Matter Source Identification

Transferable Neural Network Potential Energy Surfaces for Closed-Shell Organic Molecules: Extension to Ions

Towards fully ab initio modeling of soot formation in a nanoreactor

44 results in Keywords: neural network