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Pull requests: usnistgov/alignn

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Pull requests list

update train_on_folder package
#156 opened Jun 21, 2024 by Alice0416 Loading…
1
modify ff.py file and add pre-trained folder.
#123 opened Jul 7, 2023 by dogs1231992 Loading…
3
compute bond angle cosines inside ALIGNNAtomWise.forward to ensure al…
#114 opened Jun 13, 2023 by bdecost Loading…
1
Bump pydantic from 1.8.1 to 1.8.2 dependencies Pull requests that update a dependency file
#96 opened Apr 8, 2023 by dependabot bot Loading…
1
add predict.py script
#92 opened Mar 6, 2023 by msehabibur Loading…
1
Print train/val/test sets with labels
#91 opened Jan 23, 2023 by pmiam Loading…
5
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