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27 Open 24 Closed
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Issues list

Make pretrained.py (or similar) usable for ALIGNN FF
#150 opened Apr 19, 2024 by ironhammer269
use_canonize for inference through pretrained.py
#148 opened Apr 10, 2024 by ironhammer269
1
Generate val_test results after training as well
#147 opened Apr 5, 2024 by knc6
Make id_prop.json from vasprun.xml
#141 opened Mar 14, 2024 by knc6
1
Make conda-forge and environment.yml file for alignn
#133 opened Aug 11, 2023 by knc6
Graph construction for large-unit cell crystals (e.g., MOFs)
#121 opened Jun 24, 2023 by meiirbek-islamov
1
Python version>=3.9?
#118 opened Jun 22, 2023 by whyydsforever
7
train_folder_ff does not utilize GPU
#115 opened Jun 16, 2023 by rashigeek
4
Add feature for loading pretrained model for fine tuning for property models
#111 opened Jun 9, 2023 by knc6
Out of Memory Bug
#93 opened Mar 21, 2023 by jiruijin
14
Running ALIGNN on Multi-GPUs
#90 opened Jan 22, 2023 by aydinmirac
16
Classification model prediction
#85 opened Jan 10, 2023 by knc6
1
For same chemical composition in the dataset, add option to subtract mean value
#80 opened Dec 8, 2022 by knc6
CIF File non-iterable NoneType object Error
#79 opened Nov 16, 2022 by aydinmirac
5
OMDB Dataset Performance
#68 opened Aug 2, 2022 by aydinmirac
Order of edge-gated graph convolutions?
#67 opened Jul 25, 2022 by rees-c
2
Angle Information
#66 opened Jul 6, 2022 by hyogyeongshin
1
User config selection should have priority bug Something isn't working
#65 opened Jun 6, 2022 by sthartman
1
Pytorch version of the code
#59 opened Mar 12, 2022 by kdmsit
1
QM9 test results
#55 opened Jan 10, 2022 by josejimenezluna
Add functionality to restart training from a checkpoint file
#53 opened Jan 4, 2022 by knc6
1
Consider removing pandas DF dependency
#43 opened Nov 14, 2021 by knc6
Start model training from previous checkpoint file
#34 opened Oct 14, 2021 by knc6
cross-validation comparison with ReLU and Swish
#29 opened Sep 30, 2021 by bdecost
Fix version logging for non-local installations
#26 opened Aug 27, 2021 by bdecost
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