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14 results in Keywords: Molecular generation

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

De Novo Generation of Hit-like Molecules from Gene Expression Signatures Using Artificial Intelligence

Oscar Méndez-Lucio, Benoit Baillif, Djork-Arné Clevert, David Rouquié, Joerg Wichard

Version 1 posted 05 November 2018

1,648

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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

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Theoretical and Computational Chemistry

Working Paper

A Deep Learning Based Scaffold Hopping Strategy for the Design of Kinase Inhibitors

Lizhao Hu, Yuyao Yang, Shuangjia Zheng, Jun Xu, Ting Ran, Hongming Chen

Version 1 posted 24 May 2021

705

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Theoretical and Computational Chemistry

Working Paper

SMILES Pair Encoding: A Data-Driven Substructure Tokenization Algorithm for Deep Learning

Xinhao Li, Denis Fourches

Version 1 posted 21 May 2020

1,627

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Biological and Medicinal Chemistry

Working Paper

Conditional 𝛽-VAE for De Novo Molecular Generation

Ryan Richards, Austen Groener

Version 1 posted 02 May 2022

1,088

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Citations

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

2,016

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Theoretical and Computational Chemistry

Working Paper

Bio-inspired Chemical Space Exploration of Terpenoids

tao zeng, B. Andes Hess, fan zhang, ruibo wu

Version 1 posted 07 January 2022

497

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Theoretical and Computational Chemistry

Working Paper

MoleGuLAR: Molecule Generation using Reinforcement Learning with Alternating Rewards

Manan Goel, Shampa Raghunathan, Siddhartha Laghuvarapu, U. Deva Priyakumar

Version 1 posted 27 July 2021

1,029

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Biological and Medicinal Chemistry

Working Paper

VGAE-MCTS: a New Molecular Generative Model combining Variational Graph Auto-Encoder and Monte Carlo Tree Search

Hiroaki Iwata, Taichi Nakai, Takuto Koyama, Shigeyuki Matsumoto, Ryosuke Kojima, Yasushi Okuno

Version 2 posted 05 June 2023

437

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14 results in Molecular generation in Keywords: Molecular generation

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

De Novo Generation of Hit-like Molecules from Gene Expression Signatures Using Artificial Intelligence

Molecular Generation Targeting Desired Electronic Properties via Deep Generative Models

A Deep Learning Based Scaffold Hopping Strategy for the Design of Kinase Inhibitors

SMILES Pair Encoding: A Data-Driven Substructure Tokenization Algorithm for Deep Learning

Conditional 𝛽-VAE for De Novo Molecular Generation

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

Bio-inspired Chemical Space Exploration of Terpenoids

MoleGuLAR: Molecule Generation using Reinforcement Learning with Alternating Rewards

VGAE-MCTS: a New Molecular Generative Model combining Variational Graph Auto-Encoder and Monte Carlo Tree Search

14 results in Keywords: Molecular generation