REINVENT
Design molecules with REINVENT 4 reinforcement learning, scoring functions and diversity filters — soft-deprecated here in favour of GenMol.
REINVENT designs novel small molecules toward a target profile using reinforcement learning, so you get new candidates when existing compounds don't fit. Reach for it when you want to steer generation with configurable scoring and curriculum stages toward a desired property profile; where GenMol generates fragment-natively via diffusion, REINVENT optimizes toward a scoring objective. See what you can achieve for the full set.
Try it
Soft-deprecated
reinvent4_generate is soft-deprecated on the platform in favor of genmol_generate, which offers better fragment-awareness and SAFE-based generation. REINVENT still runs — reach for it when you explicitly want REINVENT by name, or need its RL-specific features (scoring functions, diversity filters, transfer learning) that GenMol doesn't expose.
REINVENT on the platform supports RL-based molecule generation with configurable scoring and curriculum stages. Follow the linked guides to stand up reproducible campaigns and export results downstream.
Citations
Loeffler HH, He J, Tibo A, Janet JP, Voronov A, Mervin LH, Engkvist O. Reinvent 4: Modern AI–driven generative molecule design. Journal of Cheminformatics. 2024;16:20. doi: 10.1186/s13321-024-00812-5
Chat Usage
Example Prompts
- "Generate 100 analogs of gefitinib using REINVENT sampling mode"
- "Use REINVENT to design molecules with reduced H-bond donors for CNS penetration"
- "Run REINVENT in scaffold decoration mode on this kinase inhibitor scaffold"
Workflow Chaining
- Feeds into: ADMET-AI/ADMETLab3 (drug-likeness screening), AiZynthFinder (synthesis planning), Compound Passport
- Accepts from: PubChem/ZINC/ChEMBL (seed SMILES)
- SAFE fragments: Generated molecules are auto-ingested as SAFE fragments for reuse in fragment library
FAQ
Read next
Reading a REINVENT result against the bench
What a generated molecule has been shown to agree with experimentally, and how little prospective evidence exists.
GenMol
Generate novel molecules using masked discrete diffusion on SAFE representations.
AiZynthFinder
Break a target SMILES into purchasable starting materials.
Which tool?
Match a scientific goal to the tool that answers it.
Workflows
Guided pipelines and copy-and-adapt prompt recipes for common goals.
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