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Scaffold-based molecular design using graph generative model

Scaffold-based molecular design using graph generative model

31 May 2019
Jaechang Lim
Sang-Yeon Hwang
Seungsu Kim
Seokhyun Moon
Woo Youn Kim
ArXiv (abs)PDFHTML

Papers citing "Scaffold-based molecular design using graph generative model"

9 / 9 papers shown
MAGNet: Motif-Agnostic Generation of Molecules from Shapes
MAGNet: Motif-Agnostic Generation of Molecules from Shapes
Leon Hetzel
Johanna Sommer
Bastian Rieck
Fabian J. Theis
Stephan Günnemann
444
8
0
30 May 2023
Are VAEs Bad at Reconstructing Molecular Graphs?
Are VAEs Bad at Reconstructing Molecular Graphs?
Hagen Muenkler
Hubert Misztela
Michał Pikusa
Marwin H. S. Segler
Nadine Schneider
Krzysztof Maziarz
DRL
249
3
0
04 May 2023
The power of motifs as inductive bias for learning molecular
  distributions
The power of motifs as inductive bias for learning molecular distributions
Johanna Sommer
Leon Hetzel
David Lüdke
Fabian J. Theis
Stephan Günnemann
216
7
0
04 Apr 2023
Artificial Intelligence in Drug Discovery: Applications and Techniques
Artificial Intelligence in Drug Discovery: Applications and Techniques
Jianyuan Deng
Zhibo Yang
Iwao Ojima
Dimitris Samaras
Fusheng Wang
AI4TS
629
157
0
09 Jun 2021
MARS: Markov Molecular Sampling for Multi-objective Drug Discovery
MARS: Markov Molecular Sampling for Multi-objective Drug DiscoveryInternational Conference on Learning Representations (ICLR), 2021
Yutong Xie
Chence Shi
Hao Zhou
Yuwei Yang
Weinan Zhang
Yong Yu
Lei Li
296
184
0
18 Mar 2021
Learning to Extend Molecular Scaffolds with Structural Motifs
Learning to Extend Molecular Scaffolds with Structural MotifsInternational Conference on Learning Representations (ICLR), 2021
Krzysztof Maziarz
Henry Jackson-Flux
Pashmina Cameron
F. Sirockin
Nadine Schneider
N. Stiefl
Marwin H. S. Segler
Marc Brockschmidt
AI4CE
567
94
0
05 Mar 2021
A Systematic Survey on Deep Generative Models for Graph Generation
A Systematic Survey on Deep Generative Models for Graph GenerationIEEE Transactions on Pattern Analysis and Machine Intelligence (TPAMI), 2020
Xiaojie Guo
Bo Pan
MedIm
591
193
0
13 Jul 2020
DeepScaffold: a comprehensive tool for scaffold-based de novo drug
  discovery using deep learning
DeepScaffold: a comprehensive tool for scaffold-based de novo drug discovery using deep learningJournal of Chemical Information and Modeling (JCIM), 2019
Yibo Li
Jianxing Hu
Yanxing Wang
Jielong Zhou
L. Zhang
Zhenming Liu
505
106
0
20 Aug 2019
Mol-CycleGAN - a generative model for molecular optimization
Mol-CycleGAN - a generative model for molecular optimization
Łukasz Maziarka
Agnieszka Pocha
Jan Kaczmarczyk
Krzysztof Rataj
M. Warchoł
303
287
0
06 Feb 2019
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