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UniGenX

Crystal Structure Prediction

Unified

Molecule Structure Prediction

PS

IN TRAINING : Due to communication error when running the valid dataset on a single main GPU, a multi machine and multi GPUS solution is temporarily used to run all train and valid datasets ATTENTION : Please ensure that the torch family bucket you need matches your CUDA version

To install, first create a conda environment from environment.yaml and then run pip install -r requirements.txt

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