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 generative model to discover diverse drug candidates through a large action space and GFlowNet objective.
The NeoChemSynthWave: Chemistry project.
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