Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)
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Mar 12, 2025 - Python
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synthesizability
Here are 6 public repositories matching this topic...
Command line and webapp for retrosynthetic disconnections, molecular complexity and synthetic accessibility metrics
molecular-descriptors molecular-complexity synthesizability complexity-score retrosynthetic-analysis disconnections
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Aug 14, 2024 - Roff
A collection of deep reinforcement learning-based & GFlowNet drug molecule generators focused on generation of molecules using Graphs/SELFIES guided by modern retrosynthesis tools to increase synthetic accessibility of de-novo designed drugs.
reinforcement-learning deep-learning transformer generative-model rnn drug-discovery multi-objective-optimization smiles selfies molecular-graphs synthesizability gflownet
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Dec 11, 2022 - Python
Reinforcement Learning for Improving Chemical Reaction Performance
reinforcement-learning multi-objective-optimization yield-prediction synthesizability multi-objective-reinforcement-learning reaction-performance-improvement
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Oct 28, 2024 - Python
The NeoChemSynthWave: Data project.
data database dataset data-source chemical-reactions chemical-compounds retrosynthesis chemical-synthesis synthesizability retrosynthetic-analysis synthetic-accessibility synthetic-complexity chemical-compound-patterns chemical-reaction-patterns
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Apr 21, 2025 - Python
The NeoChemSynthWave: Chemistry project.
chemical-reactions chemical-compounds retrosynthesis chemical-synthesis synthesizability retrosynthetic-analysis synthetic-accessibility synthetic-complexity chemical-compound-patterns chemical-reaction-patterns
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Apr 15, 2025 - Python
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