Integrate Tools and ZenML for Closed-Loop Discovery

implementationChallenge

Prompt Content

Integrate RDKit or a similar molecular library as a tool for your agent to generate or analyze molecular structures. Implement the 'Property Prediction' and 'Evaluation & Refinement' nodes in your LangGraph workflow. Configure ZenML to automatically log the details and outcomes (e.g., generated SMILES, predicted properties, evaluation scores) of each molecular candidate as an experiment, enabling the 'closed-loop' aspect of the discovery.

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