Search

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

1,802

Downloads

1

Citations

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

1,062

Downloads

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

495

Downloads

1

Citations

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

924

Downloads

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

114

Downloads

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

644

Downloads

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

779

Downloads

1

Citations

Refine Search

7 results in Recurrent neural network in Keywords: Recurrent neural network

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

Molecular Generation Targeting Desired Electronic Properties via Deep Generative Models

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

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

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

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

7 results in Keywords: Recurrent neural network