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MolecularAI / REINVENT4 Public

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Fork 202
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Early stopping based on unique generated SMILES#324

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NicklasOsterbacka wants to merge 5 commits intoMolecularAI:mainMolecularAI/REINVENT4:mainfrom

NicklasOsterbacka:mainNicklasOsterbacka/REINVENT4:mainCopy head branch name to clipboard

Conversation Commits5 (5)Checks Files changed

Open

Early stopping based on unique generated SMILES#324
NicklasOsterbacka wants to merge 5 commits intoMolecularAI:mainfrom
NicklasOsterbacka:main

Commits

Commits on Dec 3, 2025

Merge pull request #1 from MolecularAI/main
NicklasOsterbacka
authored
Added early stopping based on number of generated unique SMILES
NicklasOsterbacka
committed
Add only valid SMILES to memory
NicklasOsterbacka
committed
Clarified max SMILES early stopping print-out
NicklasOsterbacka
committed

Commits on Dec 5, 2025

Added top-k score based terminator
NicklasOsterbacka
committed

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