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Using neural networks to predict Henry's constant from zeolite chemistry and channel descriptors.

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chan-ml

chan-ml was written with Python 3.7 but should be compatible with other Python 3 versions. The scripts in the base directory i.e. chan-ml are not project specific and can be used for any neural network operation with minimal tweaking.

To make sure all necessary packages and package versions are installed, do the following depending on which package manager you use:

  • If using pip:

    • From Python 3.7 environment, run pip -r install requirements_pip.txt.
  • If using Conda:

    • Run conda create --name <your_env_name> --file requirements_conda.txt to create a Python 3.7 environment with all the necessary packages.

Run ./run_chan-ml.sh to start training or predicting. Make sure your gen_args.txt, train_args.txt, and predict_args.txt argument files are configured correctly before beginning.

May need to run chmod +x run_chan-ml.sh first to change file permissions and make Bash script executable. Afterwards there should be no need to re-run this line.

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Using neural networks to predict Henry's constant from zeolite chemistry and channel descriptors.

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