zhichunguo/GraSeq

GraSeq: Graph and Sequence Fusion Learning for Molecular Property Prediction. In CIKM 2020.

Python

GraSeq: Graph and Sequence Fusion Learning for Molecular Property Prediction

Introduction

This is the source code and dataset for the following paper:

GraSeq: Graph and Sequence Fusion Learning for Molecular Property Prediction. In CIKM 2020.

Contact Zhichun Guo (zguo5@nd.edu), if you have any questions.

Usage

Installation

- torch >= 1.0.0
- sklearn >= 0.21.0
- rdkit.Chem

Run code

For single-task classification (such as LogP, FDA, BBBP, BACE datasets):
```
python GraSeq_single/main.py
```
For multi-task classification (such as Tox21 and ToxCast datasets):
```
python GraSeq_multi/main.py
```

Reference

@inproceedings{guo2020graseq,
  title={GraSeq: Graph and Sequence Fusion Learning for Molecular Property Prediction},
  author={Guo, Zhichun and Yu, Wenhao and Zhang, Chuxu and Jiang, Meng and Chawla, Nitesh V},
  booktitle={Proceedings of the 29th ACM International Conference on Information \& Knowledge Management},
  pages={435--443},
  year={2020}
}