MolBERT
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BenevolentAI
I am newb. I am installing molbert with jupyter notebook. I downloaded code zip. After unzip, I made python code within the same folder. I used the following code !conda...
Hello @bfabiandev, Thanks for open-sourcing this great codebase! I pretrained a model for a regression task on my own dataset. I know have the checkpoints which I would like to...
Hi MolBERT team, First of all thank you for releasing this repository and providing the scripts to reproduce your paper, it is deeply appreciated! I have an issue reproducing the...
Hi, I tried to fine tune the model100 with a dataset with the following code: ``` python molbert/apps/finetune.py \ --train_file train.csv \ --valid_file valid.csv \ --test_file test.csv \ --mode regression...
## Description The project does not include a [MANIFEST.in](https://packaging.python.org/guides/using-manifest-in/#including-files-in-source-distributions-with-manifest-in) file, which causes `pip install .` to **not** include the `utils/data/elements.txt` in the install directory. This causes an `FileNotFoundError: [Errno 2]...
Hi, Thank you for providing the source codes on MOLBERT, which is a great work! I have two questions on the elements.txt. 1. Why only 'se' is denoted as AromaticSe?...
Hi, first of all congrats on your article and the NeurIPS workshop. I have a few questions: 1) Regarding fine-tuning: do you update the pre-trained encoder or do you freeze...
This PR does the following: 1. Encompasses the contents of `if __name__ == '__main__': ...` in both `molbert.apps.smiles` and `molbert.apps.finetune` in respective `main()` functions 2. Introduces python entrypoints in the...
