项目作者: zhichunguo

项目描述 :
GraSeq: Graph and Sequence Fusion Learning for Molecular Property Prediction. In CIKM 2020.
高级语言: Python
项目地址: git://github.com/zhichunguo/GraSeq.git
创建时间: 2020-09-22T22:04:30Z
项目社区:https://github.com/zhichunguo/GraSeq

开源协议:

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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

  1. - torch >= 1.0.0
  2. - sklearn >= 0.21.0
  3. - rdkit.Chem

Run code

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

Reference

  1. @inproceedings{guo2020graseq,
  2. title={GraSeq: Graph and Sequence Fusion Learning for Molecular Property Prediction},
  3. author={Guo, Zhichun and Yu, Wenhao and Zhang, Chuxu and Jiang, Meng and Chawla, Nitesh V},
  4. booktitle={Proceedings of the 29th ACM International Conference on Information \& Knowledge Management},
  5. pages={435--443},
  6. year={2020}
  7. }