GCN-Model-for-Arsenate-Adsorption-MOFs

Environment requirements:

Python 3.10.11:

Model construction

Code files:

Config:

Basic model parameters, defining features

Loader:

Building a molecular graph

Eng:

Feature engineering

Basic:

Basic parameters of the model

Running:

Model Run

Visualization:

Vis the data

package:

requirement.txt

Use pip install -r requirements.txt to configure the environment

Citing:

If you use the dataset or any trained models in your work, please cite the following article-

Z. Lin, J. Chen, Y. Fang, S.-h. Deng, H. Li, Y. Yang and J. Yao, Rapidly tailor metal-organic frameworks for arsenate removal using graph convolutional neural networks. Separation and Purification Technology 2025.