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pnnl / chemreasoner

ChemReasoner - Catalyst Discovery via Large Language Model-driven Reasoning
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Is the codebase currently runnable? #30

Open DingYX0731 opened 3 weeks ago

DingYX0731 commented 3 weeks ago

I have noticed that the code has been modified these days. So I am wondering how I can run an example reasoning task. Should I run run_automatically.py? It seems that there are some bugs. QQ_1724174875335

HenrySprueill commented 3 weeks ago

Yes, the codebase should be runnable. I've added some information to the README.md file under "Running the ICML Code". The file you'll want to use for reproducing the results of the ICML paper is src/scripts/run_icml_queries.py

In the README are instructions on how to set up a .env file to connect to the azure OpenAI api, how to set up a local redis server to run GNN relaxations, and how to run the ICML code.

More recent modifications are related to future work or are minor tweaks to make the code simpler (such as batching and DataParallel)

DingYX0731 commented 3 weeks ago

Thank you so much!