Command line and webapp for retrosynthetic disconnections, molecular complexity and synthetic accessibility metrics
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 for Improving Chemical Reaction Performance
Synthesis-oriented GFlowNets on large action space (ICLR 2025)
The NeoChemSynthWave: Chemistry project.
The computer-assisted synthesizability research project.
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