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Faster and more diverse de novo molecular optimization with double-loop
  reinforcement learning using augmented SMILES

Faster and more diverse de novo molecular optimization with double-loop reinforcement learning using augmented SMILES

22 October 2022
E. Bjerrum
Christian Margreitter
Thomas Blaschke
Raquel Lopez-Rios de Castro
ArXivPDFHTML

Papers citing "Faster and more diverse de novo molecular optimization with double-loop reinforcement learning using augmented SMILES"

5 / 5 papers shown
Title
Evaluating Effects of Augmented SELFIES for Molecular Understanding Using QK-LSTM
Evaluating Effects of Augmented SELFIES for Molecular Understanding Using QK-LSTM
Collin Beaudoin
Swaroop Ghosh
43
0
0
29 Apr 2025
Saturn: Sample-efficient Generative Molecular Design using Memory
  Manipulation
Saturn: Sample-efficient Generative Molecular Design using Memory Manipulation
Jeff Guo
Philippe Schwaller
Mamba
53
7
0
27 May 2024
Searching for High-Value Molecules Using Reinforcement Learning and
  Transformers
Searching for High-Value Molecules Using Reinforcement Learning and Transformers
Raj Ghugare
Santiago Miret
Adriana Hugessen
Mariano Phielipp
Glen Berseth
11
16
0
04 Oct 2023
Augmented Memory: Capitalizing on Experience Replay to Accelerate De
  Novo Molecular Design
Augmented Memory: Capitalizing on Experience Replay to Accelerate De Novo Molecular Design
Jeff Guo
P. Schwaller
29
10
0
10 May 2023
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation
  Models
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
Daniil Polykovskiy
Alexander Zhebrak
Benjamín Sánchez-Lengeling
Sergey Golovanov
Oktai Tatanov
...
Simon Johansson
Hongming Chen
Sergey I. Nikolenko
Alán Aspuru-Guzik
Alex Zhavoronkov
ELM
197
638
0
29 Nov 2018
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