v1.0.0 - Pretrained CGR-MPNN-3D Model and Docker Container

Release v1.0.0 - CGR-MPNN-3D Model

This release includes the pretrained CGR-MPNN-3D model and the associated Docker image, ready for use in predicting activation energies using SMILES strings and 3D coordinates.

Contents:

• Pretrained Model: CGR-MPNN-3D_94owmnhg.pth – The trained model file used for predictions.
• Docker Image: The Dockerfile and instructions to build and run the model in a containerized environment.
• Example Data: Sample datasets (demo.csv and demo.xyz) for testing the model.

Features:

• Predict activation energies from SMILES and 3D coordinates.
• Containerized environment using Docker for easy deployment and execution.
• CLI tool for interacting with the model.

Installation Instructions:

1. Build the Docker image using the provided Dockerfile.
2. Download the pretrained model file from the Releases page.
3. Mount your data and model files into the container and run the predictions.

For detailed usage instructions, please refer to the README or the Usage section of the documentation.

Notes:

• Ensure you have Docker installed to run the container.
• The model is trained on a specific dataset, and performance may vary with different data.