chempropVP

Environment Setup

For CentOS 7 (Linux) Users

Run the following command to set up the environment:

conda env create -f environment.yml

For Windows Users

Run the following command to set up the environment:

conda env create -f environment_win.yml

Note: These environments include a CPU-only version of PyTorch. If GPU acceleration is desired, please refer to the PyTorch homepage for the correct version and installation command. The recommended PyTorch version is 1.9.0.

Testing the Model

After installing the environment, you can test the model's performance by executing the ensemble_predict.sh script. This script ensembles the models across 10 folds and provides the vapor pressure prediction by averaging the outputs of these 10 models.