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Theoretical and Computational Chemistry

Working Paper

Mapping Binary Copolymer Property Space with Neural Networks

Liam Wilbraham, Seb Sprick, Kim Jelfs, Martijn Zwijnenburg

Version 2 posted 12 March 2019

1,116

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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

Modelling local and general quantum mechanical properties with attention-based pooling

David Buterez, Jon Paul Janet, Steven J. Kiddle, Dino Oglic, Pietro Liò

Version 1 posted 08 June 2023

230

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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

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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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Theoretical and Computational Chemistry

Working Paper

Accurate and Transferable Multitask Prediction of Chemical Properties with an Atoms-in-Molecule Neural Network

Roman Zubatyuk, Justin S. Smith, Jerzy Leszczynski, Olexandr Isayev

Version 2 posted 02 October 2018

1,532

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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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Refine Search

44 results in Neural Network in Keywords: Neural Network

Mapping Binary Copolymer Property Space with Neural Networks

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

Modelling local and general quantum mechanical properties with attention-based pooling

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

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

Accurate and Transferable Multitask Prediction of Chemical Properties with an Atoms-in-Molecule Neural Network

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

44 results in Keywords: Neural Network