alignn
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Atomistic Line Graph Neural Network
Combine dgl conda from [dglteam ](https://anaconda.org/dglteam/dgl) channel with[ jarvis-tools](https://anaconda.org/conda-forge/jarvis-tools) from conda-forge. Note dgl on conda-forge didn't work yet https://github.com/dmlc/dgl/issues/3498 .
Hello, I'm currently utilizing ALIGNN for property prediction of MOFs, but I'm encountering significant delays in the process due to the time-consuming steps of reading CIF files, processing them, and...
when I ran the code --python setup.py develop It turned out that Processing scipy-1.11.0rc2.tar.gz Writing /tmp/easy_install-7tv5fusw/scipy-1.11.0rc2/setup.cfg Running scipy-1.11.0rc2/setup.py -q bdist_egg --dist-dir /tmp/easy_install-7tv5fusw/scipy-1.11.0rc2/egg-dist-tmp-8nqf7m51 Traceback (most recent call last): File "/root/miniconda3/lib/python3.8/site-packages/setuptools/sandbox.py", line...
Currently pretrained model fine tuning is available for FF training only not for the property prediction model.
I trained the model with 28000 cif data, but every time I ran it, I got an error: "slurmstepd: error: Detected 1 oom-kill event(s) in StepId=59934605.batch. Some of your processes...
Bumps [pydantic](https://github.com/pydantic/pydantic) from 1.8.1 to 1.8.2. Release notes Sourced from pydantic's releases. v1.8.2 (2021-05-11) See Changelog. Warning A security vulnerability, level "moderate" is fixed in v1.8.2. Please upgrade ASAP. See...
![dependabot[bot] avatar](https://avatars.githubusercontent.com/in/29110?v=4 "dependabot[bot] avatar"){kind=avatar}
The current pretrained.py script can be used for only one file, and it always wants to download the pretrained checkpoint from Figshare even though someone would like to pass it...
For same chemical composition in the dataset, add option to subtract mean value, else training becomes unstable.
Dear All, I train ALIGNN with cif files. To improve the performance, I tried to augment my cif files with AugLiChem library. Here is the snippet from the original file...
Dear All, I am using ALIGNN model to train OMDB dataset and trying to improve results by adjusting hyperparameters. But I have not achieved good results yet (one of the...