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chao1224 / MoleculeSTM

Multi-modal Molecule Structure-text Model for Text-based Editing and Retrieval, Nat Mach Intell 2023 (https://www.nature.com/articles/s42256-023-00759-6)
https://chao1224.github.io/MoleculeSTM
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pytorch=1.9.1, pyg==2.0.3, PackagesNotFoundError #3

Closed Greay83 closed 8 months ago

Greay83 commented 10 months ago

Hi, this is a very cool work, thanks for sharing this repository. When I followed the following command to install the pytorch and pyg package, I encountered the following problem.

command: conda install -y -c conda-forge -c pytorch pytorch=1.9.1 conda install -y -c pyg -c conda-forge pyg==2.0.3

problem: PackagesNotFoundError: The following packages are not available from current channels:

Then I use the search bar at the top of the web page('https://anaconda.org'), but the required version package was not found on the page.

I would like to know if you have encountered the same problem and how did you solve it. Thank you in advance :)

chao1224 commented 10 months ago

Hi @Greay83,

Thank you for your interest!

I guess this can be caused by the different versions of conda. We explicitly put this for reproducibility, and there could be three ways to handle this:

  1. I started this project around May 2022, so you can downgrade your miniconda/anaconda to that timepoint.
  2. I do not have access to NVIDIA machines now, but I can get this environment using anaconda-2019.10.
  3. I guess you can also use the latest version of pytorch and pyg.

Hope these help.

Greay83 commented 10 months ago

Thank you for your notice! I would like to try it. Sincerely.

Greay83 commented 8 months ago

Sorry to bother you again. When trying various solutions, I guess this issues can be caused by the different versions of cuda. Could you please provide some details on the cuda version of your running environment? Thank you in advance :)

chao1224 commented 8 months ago

Hi @Greay83, I tried the following, which works on my current machine:

>>> print(torch.version.cuda)
10.2
Greay83 commented 8 months ago

Thank you for your notice! Sincerely.