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aiqm / torchani

Accurate Neural Network Potential on PyTorch
https://aiqm.github.io/torchani/
MIT License
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Ani 2x #480

Closed cdever01 closed 4 years ago

cdever01 commented 4 years ago

Added ANI-2x parameters

farhadrgh commented 4 years ago

Would you please update models.py to include ANI2x class

zasdfgbnm commented 4 years ago

After this is ready, we should merge and make a new release.

https://github.com/aiqm/torchani/pull/471 should block on this, and can only be merged after the release. I don't want a new release with such an important thing like ANI2x to be compatible with only pytorch versions as new as 20200606.

IgnacioJPickering commented 4 years ago

Isn't ANI-2x not public yet?

zasdfgbnm commented 4 years ago

@IgnacioJPickering I don't know, but the paper is already on chemrxiv?

IgnacioJPickering commented 4 years ago

According to @cdever01 its fie to upload, and the number of files is correct.

farhadrgh commented 4 years ago

@zasdfgbnm, @IgnacioJPickering Docs are ready, You can find the link to ChemRxiv paper too