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6 results in Keywords: deep neural network

Theoretical and Computational Chemistry

Working Paper

IEV2Mol: Molecular Generative Model Considering Protein-Ligand Interaction Energy Vectors

Mami Ozawa, NOBUAKI YASUO, Masakazu Sekijima

Version 1 posted 14 May 2024

167

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Theoretical and Computational Chemistry

Working Paper

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

502

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Theoretical and Computational Chemistry

Working Paper

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

1,041

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Theoretical and Computational Chemistry

Working Paper

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

1,100

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Theoretical and Computational Chemistry

Working Paper

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

1,062

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Theoretical and Computational Chemistry

Working Paper

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

776

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6 results in deep neural network in Keywords: deep neural network

IEV2Mol: Molecular Generative Model Considering Protein-Ligand Interaction Energy Vectors

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

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

Application of Bioactivity Profile Based Fingerprints for Building Machine Learning Models

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

Two-Step Machine Learning Enables Optimized Nanoparticle Synthesis

6 results in Keywords: deep neural network