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10 results in Keywords: deep generative models

Theoretical and Computational Chemistry

Working Paper

SyntaLinker: Automatic Fragment Linking with Deep Conditional Transformer Neural Networks

Yuyao Yang, Shuangjia Zheng, Shimin Su, Jun Xu, Hongming Chen

Version 5 posted 22 May 2020

2,025

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Theoretical and Computational Chemistry

Working Paper

Comparative Study of Deep Generative Models on Chemical Space Coverage (v18)

Jie Zhang, Rocío Mercado, Ola Engkvist, Hongming Chen

Version 3 posted 05 February 2021

1,970

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Theoretical and Computational Chemistry

Working Paper

Graph Networks for Molecular Design

Rocío Mercado, Tobias Rastemo, Edvard Lindelöf, Günter Klambauer, Ola Engkvist, Hongming Chen, Esben Jannik Bjerrum

Version 1 posted 24 August 2020

2,640

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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

1,007

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Theoretical and Computational Chemistry

Working Paper

A De Novo Molecular Generation Method Using Latent Vector Based Generative Adversarial Network

Oleksii Prykhodko, Simon Viet Johansson, Panagiotis-Christos Kotsias, Josep Arús-Pous, Esben Jannik Bjerrum, Ola Engkvist, Hongming Chen

Version 4 posted 23 September 2019

2,089

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Chemical Engineering and Industrial Chemistry

Working Paper

NeuralTPL: a deep learning approach for efficient reaction space exploration

Yue Wan, Xin Li, Xiaorui Wang, Xiaojun Yao, Benben Liao, Cheng-Yu Hsieh, Shengyu Zhang

Version 1 posted 08 December 2021

422

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Theoretical and Computational Chemistry

Working Paper

Actively Searching: Inverse Design of Novel Molecules with Simultaneously Optimized Properties

Nicolae C. Iovanac, Robert MacKnight, Brett Savoie

Version 1 posted 24 May 2021

505

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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

1,804

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Theoretical and Computational Chemistry

Working Paper

Practical Notes on Building Molecular Graph Generative Models

Rocío Mercado, Tobias Rastemo, Edvard Lindelöf, Günter Klambauer, Ola Engkvist, Hongming Chen, Esben Jannik Bjerrum

Version 1 posted 31 August 2020

792

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Theoretical and Computational Chemistry

Working Paper

A Joint Semi-Supervised Variational Autoencoder and Transfer Learning Model for Designing Molecular Transition Metal Complexes

Zhi-Hang Lee, Yu-Ting Chen, Hao-Ting Chang, Tzuhsiung Yang

Version 2 posted 12 September 2023

447

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10 results in deep generative models in Keywords: deep generative models

SyntaLinker: Automatic Fragment Linking with Deep Conditional Transformer Neural Networks

Comparative Study of Deep Generative Models on Chemical Space Coverage (v18)

Graph Networks for Molecular Design

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

A De Novo Molecular Generation Method Using Latent Vector Based Generative Adversarial Network

NeuralTPL: a deep learning approach for efficient reaction space exploration

Actively Searching: Inverse Design of Novel Molecules with Simultaneously Optimized Properties

Exploring the GDB-13 Chemical Space Using Deep Generative Models

Practical Notes on Building Molecular Graph Generative Models

A Joint Semi-Supervised Variational Autoencoder and Transfer Learning Model for Designing Molecular Transition Metal Complexes

10 results in Keywords: deep generative models