Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)
-
Updated
Apr 6, 2026 - Python
#
synthesizability
Here are 7 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
-
Updated
Aug 14, 2024 - Roff
Reinforcement Learning for Improving Chemical Reaction Performance
reinforcement-learning multi-objective-optimization yield-prediction synthesizability multi-objective-reinforcement-learning reaction-performance-improvement
-
Updated
Aug 26, 2025 - Python
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
-
Updated
Dec 11, 2022 - 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
-
Updated
Sep 26, 2025 - Jupyter Notebook
Graph VAE for de novo drug-like molecule generation with a synthesizability penalty (SAScore) embedded in the latent loss — because novel molecules that can't be made in the lab don't count. Built with PyTorch Geometric & RDKit.
deep-learning cheminformatics pytorch computational-chemistry rdkit generative-models variational-autoencoders graph-neural-networks pytorch-geometric molecular-generation synthesizability
-
Updated
Jun 22, 2026 - 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
-
Updated
May 1, 2025 - Python
Improve this page
Add a description, image, and links to the synthesizability topic page so that developers can more easily learn about it.
Add this topic to your repo
To associate your repository with the synthesizability topic, visit your repo's landing page and select "manage topics."