alignn
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usnistgov
Atomistic Line Graph Neural Network
we've ended up with a lot of complex logic in the main training script -- I think we should consider moving ignite event handler definitions out of the main `train_dgl`...
e.g. the MEGNet dataset is rather large; so are OQMD and AFLOW proposal: store graph data in hdf5 using dataset index as main dataset keys Alternate key: use the structure...
My regression output is 536 values, how can I change the code to fix the mismatch? 
I am sorry to bother you again. when i try to realize it again, but it fail this is my package: alignn 2024.5.27 annotated-types 0.7.0 ase 3.23.0 certifi 2024.6.2 charset-normalizer...
Hello,pro , I use the git clone https://github.com/usnistgov/alignn cd alignn python -m pip install -e . to install the alignn but when i run train_alignn.py --root_dir "alignn/examples/sample_data" --config "alignn/examples/sample_data/config_example.json" --output_dir=tem...
Dear developers! Actually, my request belongs to [this](https://github.com/NU-CUCIS/ALIGNNTL) reporistory for the ALIGNN transfer learning project, but since I have not received a reply on the issue there, I thought I...
Dear Professor DeCost, I hope this message finds you well. My name is Jinbin, and I am currently exploring your work on "Atomistic Line Graph Neural Network for improved materials...
Hi How can I assign multiple cpus to the training process? Thanks a lot.
fatal: not a git repository (or any parent up to mount point /gpfs) Stopping at filesystem boundary (GIT_DISCOVERY_ACROSS_FILESYSTEM not set). world_size 0 root_dir ./ id_prop_csv_file exists True len dataset 351...