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7 results in Keywords: recurrent neural network

Theoretical and Computational Chemistry

Working Paper

Molecular Generation Targeting Desired Electronic Properties via Deep Generative Models

Qi Yuan, Alejandro Santana-Bonilla, Martijn Zwijnenburg, Kim Jelfs

Version 2 posted 23 December 2019

1,090

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Chemical Engineering and Industrial Chemistry

Working Paper

Simultaneous Extraction of Intra- and Inter-Cycle Features for Predicting Lithium-Ion Battery's Knees Using Convolutional and Recurrent Neural Networks

Jaewook Lee, Jay H. Lee

Version 1 posted 25 October 2023

180

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Theoretical and Computational Chemistry

Working Paper

On The Difficulty of Validating Molecular Generative Models Realistically: A Case Study on Public and Proprietary Data

Koichi Handa, Morgan Thomas, Michiharu Kageyama, Takeshi Iijima, Andreas Bender

Version 2 posted 20 November 2023

724

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Theoretical and Computational Chemistry

Working Paper

Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation

Morgan Thomas, Noel M. O'Boyle, Andreas Bender, Chris de Graaf

Version 1 posted 15 April 2022

523

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Citations

Biological and Medicinal Chemistry

Working Paper

Structure-Based De Novo Molecular Generator Combined with Artificial Intelligence and Docking Simulations

Biao Ma, Kei Terayama, Shigeyuki Matsumoto, Yuta Isaka, Yoko Sasakura, Hiroaki Iwata, Mitsugu Araki, Yasushi Okuno

Version 1 posted 06 April 2021

800

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Theoretical and Computational Chemistry

Working Paper

Molecular Optimization by Capturing Chemist’s Intuition Using Deep Neural Networks

Jiazhen He, huifang you, Emil Sandström, eva nittinger, Esben Jannik Bjerrum, Christian Tyrchan, Werngard Czechtizky, Ola Engkvist

Version 2 posted 29 October 2020

1,873

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Theoretical and Computational Chemistry

Working Paper

Comparison of Structure- and Ligand-Based Scoring Functions for Deep Generative Models: A GPCR Case Study

Morgan Thomas, Rob Smith, Noel M. O’Boyle, Chris de Graaf, Andreas Bender

Version 1 posted 02 March 2021

948

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7 results in recurrent neural network in Keywords: recurrent neural network

Molecular Generation Targeting Desired Electronic Properties via Deep Generative Models

Simultaneous Extraction of Intra- and Inter-Cycle Features for Predicting Lithium-Ion Battery's Knees Using Convolutional and Recurrent Neural Networks

On The Difficulty of Validating Molecular Generative Models Realistically: A Case Study on Public and Proprietary Data

Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation

Structure-Based De Novo Molecular Generator Combined with Artificial Intelligence and Docking Simulations

Molecular Optimization by Capturing Chemist’s Intuition Using Deep Neural Networks

Comparison of Structure- and Ligand-Based Scoring Functions for Deep Generative Models: A GPCR Case Study

7 results in Keywords: recurrent neural network