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Physical Chemistry

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Theoretical and Computational Chemistry

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Deep Neural Network

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5 results in Keywords: Deep Neural Network

Theoretical and Computational Chemistry

AIDrugApp: Artificial Intelligence-based Web-App for Virtual Screening of Inhibitors against SARS-COV-2

Divya Karade, Vikas Karade

Version 1 posted 02 December 2020

996

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Theoretical and Computational Chemistry

Water Dipole and Quadrupole Moment Contributions to the Ion Hydration Free Energy by the Deep Neural Network Trained with Ab Initio Molecular Dynamics Data

YU SHI, Carrie C. Doyle, Thomas L. Beck

Version 1 posted 29 July 2020

448

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Theoretical and Computational Chemistry

Two-Step Machine Learning Enables Optimized Nanoparticle Synthesis

Flore Mekki-Berrada, Zekun Ren, Tan Huang, Wai Kuan Wong, Fang Zheng, Jiaxun Xie, Isaac Parker Siyu Tian, Senthilnath Jayavelu, Zackaria Mahfoud, Daniil Bash, Kedar Hippalgaonkar, Saif Khan, Tonio Buonassisi, Qianxiao Li, Xiaonan Wang

Version 1 posted 21 July 2020

694

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1

Citations

Theoretical and Computational Chemistry

Application of Bioactivity Profile Based Fingerprints for Building Machine Learning Models

Noé Sturm, Jiangming Sun, Yves Vandriessche, Andreas Mayr, Günter Klambauer, Lars-Anders Carlson, Ola Engkvist, Hongming Chen

Version 1 posted 15 August 2018

1,087

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Theoretical and Computational Chemistry

A Deep Neural Network Model for Packing Density Predictions and its Application in the Study of 1.5 Million Organic Molecules

Mohammad Atif Faiz Afzal, Aditya Sonpal, Mojtaba Haghighatlari, Andrew J. Schultz, Johannes Hachmann

Version 2 posted 08 July 2019

1,003

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