trainError problem

[ha-jung]

Hello,

When I run:
python train.py --cfg configs/retro_chemformer_proxy.gin

I encounter the following error:
ValueError: Expected a unique match for *.ckpt in checkpoints/feasibility_proxies/chemformer/train, found 0: []

I was wondering if a saved checkpoint (ckpt) is required even when training from scratch? I checked the checkpoint download link you shared, but I couldn’t find any relevant files there. Could you advise on how I might resolve this?

Additionally, I noticed that there is no external folder, so I’m unable to run sh external/setup_syntheseus.sh. If possible, could you please provide guidance on how to address this issue?

Thank you very much for your help!

[panpiort8]

I'm really sorry for the late replay, I disabled notification from the github and haven't noticed your issue. I've updated the link provided in README.md to download the chemformer checkpoints. It's here. Moreover, I added the external/setup_syntheseus.sh script. Hopefully, the code should work right now, let me know if you have any further questions.