mgktools

Python Package using marginalized graph kernel (MGK) to predict molecular properties.

Installation

Suggested Package Versions: Python>=3.9, GCC==11.2, CUDA==11.7.

pip install git+https://gitlab.com/Xiangyan93/graphdot.git@feature/xy
pip install mgktools

QuickStart with Google Colab

GPU is required to compute graph kernel.

• Interpretability Marginalized Graph Kernel

Hyperparameters

hyperparameters contains the JSON files that define the hyperparameters for MGK.

Related work

• Predicting Single-Substance Phase Diagrams: A Kernel Approach on Graph Representations of Molecules
• A Comparative Study of Marginalized Graph Kernel and Message-Passing Neural Network
• Interpretable Molecular Property Predictions Using Marginalized Graph Kernels