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Feature Request: Example for Using Pre-trained MACE-MP Models in MACE-JAX #10

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yixian929 opened this issue Oct 14, 2024 · 0 comments

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@yixian929
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yixian929 commented Oct 14, 2024

Summary
I would be very grateful if you could provide an example or guidance on how to use a pre-trained mace-mp PyTorch model in mace-jax to take advantage of the computational speed improvements offered by JAX.
Details
• Use Case: I have used pre-trained mace-mp model that I would like to use in mace-jax to benefit from JAX's efficiency. However, I am finding it challenging to achieve this conversion due to my limited experience with JAX.
• Request:
o If possible, could you provide a complete example of converting a mace-mp PyTorch model to a JAX-compatible model in mace-jax?
o The existing notebook (torch_to_jax_parameters.ipynb) seems to be a good starting point, but it feels a bit incomplete to follow through to a functional solution.
• Problem: Without a detailed conversion example, it is challenging for users who are not highly experienced in JAX to make the most of the mace-jax tools.
Suggested Addition
• A step-by-step guide or an extended utility script that demonstrates the process of converting and using a pre-trained mace-mp model in JAX would be incredibly helpful.
Thank You
Thank you very much for all the hard work you've put into mace-jax. It’s an amazing tool, and I believe that providing a complete example would make it even more accessible to users like myself. I truly appreciate any consideration you can give to this request.

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