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Theoretical and Computational Chemistry

Working Paper

Bring Chemical Intuition to Chips: Transferable Chemical-intuitive Model to Predict Photophysics of Organic Aggregates

Junyi Gong, Ziwei Deng, Huilin Xie, Zheng Zhao, Ben Zhong Tang

Version 4 posted 16 May 2022

383

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Theoretical and Computational Chemistry

Working Paper

Improved Prediction of Solvation Free Energies by Machine-Learning Polarizable Continuum Solvation Model

Amin Alibakhshi, Bernd Hartke

Version 1 posted 17 February 2021

320

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Theoretical and Computational Chemistry

Working Paper

Harnessing Deep Reinforcement Learning to Construct Time-Dependent Optimal Fields for Quantum Control Dynamics

Yuanqi Gao, Xian Wang, Nanpeng Yu, Bryan Wong

Version 1 posted 12 September 2022

195

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Biological and Medicinal Chemistry

Working Paper

On the Fly Determination of the Substrate Activation in Hydrolases Using a Neural Network

Maria Khrenova, Alexandra Krivitskaya, Alexander Nemukhin

Version 1 posted 24 August 2022

120

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Biological and Medicinal Chemistry

Working Paper

Learning Protein-Ligand Binding Affinity with Atomic Environment Vectors

Rocco Meli, Andrew Anighoro, Mike Bodkin, Garrett Morris, Philip Biggin

Version 1 posted 22 December 2020

789

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2

Citations

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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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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Theoretical and Computational Chemistry

Working Paper

Ab Initio Molecular Dynamics Simulation of Zinc metalloproteins with Enhanced Self-Organizing Incremental High Dimensional Neural Network

Mingyuan Xu, Tong Zhu, John ZH Zhang

Version 1 posted 16 November 2020

556

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Physical Chemistry

Working Paper

The repetitive local sampling and the local distribution theory

PU TIAN

Version 3 posted 06 October 2021

378

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Analytical Chemistry

Working Paper

Improving Deep Neural Network in Predicting Electron Ionization Mass Spectra by Molecular Similarity-wise Sampling

Ryohei Yamaguchi, Shigenori Takeda, Masatsugu Yamada, Toshifumi Kakiuchi, Yutaka Imamura

Version 1 posted 18 April 2023

192

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Refine Search

44 results in Neural network in Keywords: Neural network

Bring Chemical Intuition to Chips: Transferable Chemical-intuitive Model to Predict Photophysics of Organic Aggregates

Improved Prediction of Solvation Free Energies by Machine-Learning Polarizable Continuum Solvation Model

Harnessing Deep Reinforcement Learning to Construct Time-Dependent Optimal Fields for Quantum Control Dynamics

On the Fly Determination of the Substrate Activation in Hydrolases Using a Neural Network

Learning Protein-Ligand Binding Affinity with Atomic Environment Vectors

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

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

Ab Initio Molecular Dynamics Simulation of Zinc metalloproteins with Enhanced Self-Organizing Incremental High Dimensional Neural Network

The repetitive local sampling and the local distribution theory

Improving Deep Neural Network in Predicting Electron Ionization Mass Spectra by Molecular Similarity-wise Sampling

44 results in Keywords: Neural network