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9 results in Keywords: recurrent neural networks

Theoretical and Computational Chemistry

Working Paper

Critical Assessment of Artificial Intelligence Methods for Prediction of hERG Channel Inhibition in the ‘Big Data’ Era

Vishal Babu Siramshetty, Dac-Trung Nguyen, Natalia J. Martinez, Anton Simeonov, Noel T. Southall, Alexey Zakharov

Version 1 posted 16 April 2020

784

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Analytical Chemistry

Working Paper

Randomized SMILES Strings Improve the Quality of Molecular Generative Models

Josep Arús-Pous, Simon Viet Johansson, Oleksii Prykhodko, Esben Jannik Bjerrum, Christian Tyrchan, Jean-Louis Reymond, Hongming Chen, Ola Engkvist

Version 2 posted 30 July 2019

1,836

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Theoretical and Computational Chemistry

Working Paper

Comparison Between SMILES-Based Differential Neural Computer and Recurrent Neural Network Architectures for De Novo Molecule Design

Simon Viet Johansson, Oleksii Prykhodko, Josep Arús-Pous, Ola Engkvist, Hongming Chen

Version 1 posted 04 September 2019

959

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Theoretical and Computational Chemistry

Working Paper

Memory-Assisted Reinforcement Learning for Diverse Molecular De Novo Design

Thomas Blaschke, Ola Engkvist, Jürgen Bajorath, Hongming Chen

Version 1 posted 23 July 2020

673

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Theoretical and Computational Chemistry

Working Paper

Direct Steering of de novo Molecular Generation using Descriptor Conditional Recurrent Neural Networks (cRNNs)

Panagiotis-Christos Kotsias, Josep Arús-Pous, Hongming Chen, Ola Engkvist, Christian Tyrchan, Esben Jannik Bjerrum

Version 2 posted 25 November 2019

2,438

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Theoretical and Computational Chemistry

Working Paper

Exploring the GDB-13 Chemical Space Using Deep Generative Models

Josep Arús-Pous, Thomas Blaschke, Silas Ulander, Jean-Louis Reymond, Hongming Chen, Ola Engkvist

Version 2 posted 19 October 2018

1,746

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Theoretical and Computational Chemistry

Working Paper

Neural Language Modeling for Molecule Generation

Sanjar Adilov

Version 1 posted 02 June 2021

509

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Biological and Medicinal Chemistry

Working Paper

MegaSyn: Integrating Generative Molecule Design, Automated Analog Designer and Synthetic Viability Prediction

Fabio Urbina, Christopher Lowden, Christopher Culberson, Sean Ekins

Version 1 posted 30 September 2021

2,378

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Theoretical and Computational Chemistry

Working Paper

SMILES-Based Deep Generative Scaffold Decorator for De-Novo Drug Design

Josep Arús-Pous, Atanas Patronov, Esben Jannik Bjerrum, Christian Tyrchan, Jean-Louis Reymond, Hongming Chen, Ola Engkvist

Version 1 posted 21 January 2020

2,144

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9 results in recurrent neural networks in Keywords: recurrent neural networks

Critical Assessment of Artificial Intelligence Methods for Prediction of hERG Channel Inhibition in the ‘Big Data’ Era

Randomized SMILES Strings Improve the Quality of Molecular Generative Models

Comparison Between SMILES-Based Differential Neural Computer and Recurrent Neural Network Architectures for De Novo Molecule Design

Memory-Assisted Reinforcement Learning for Diverse Molecular De Novo Design

Direct Steering of de novo Molecular Generation using Descriptor Conditional Recurrent Neural Networks (cRNNs)

Exploring the GDB-13 Chemical Space Using Deep Generative Models

Neural Language Modeling for Molecule Generation

MegaSyn: Integrating Generative Molecule Design, Automated Analog Designer and Synthetic Viability Prediction

SMILES-Based Deep Generative Scaffold Decorator for De-Novo Drug Design

9 results in Keywords: recurrent neural networks