https://github.com/divelab/sensors
https://github.com/divelab/sensors
Last synced: 11 months ago
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- Host: GitHub
- URL: https://github.com/divelab/sensors
- Owner: divelab
- Created: 2020-09-13T18:46:37.000Z (almost 6 years ago)
- Default Branch: master
- Last Pushed: 2020-09-13T18:56:55.000Z (almost 6 years ago)
- Last Synced: 2025-02-26T15:48:54.163Z (over 1 year ago)
- Language: Python
- Size: 21.2 MB
- Stars: 1
- Watchers: 0
- Forks: 0
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
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README
# Attention Based Molecule Property Prediction
Created by [Lei Cai](https://www.eecs.wsu.edu/~lcai/).
## Introduction
We employ Bi-direction GRU and attention module to predict the property of a given molecule. The overal framework can be shown as
## System requirement
#### Programming language
Python 2.7 +
#### Python Packages
Tensorflow , Numpy
#### Data Formate
The molecule is converted to SMILE string as input for our model.
We release the two datasets for emission and excitation prediction tasks.
emission_input.txt contains SMILE strings to train the model.
emission_output.txt contains the corresponding emission value for the molecule in emission_input.txt
emission_input_test.txt contains SMILE strings to test the model.
emission_output_test.txt contains the corresponding emission value for the molecule in emission_input_test.txt
## Training
#### Train the network
```
python sensor_train_emission.py --resume False --save_model True --test False
```
#### Predict the property using an existing model
```
python sensor_train_emission.py --resume True --test True --test_path "path to the model"
```
## Model for Prediction
We provide two well trained model for the two tasks.
For emission prediction tasks, the results can be obtained by:
```
python sensor_train_emission.py --resume True --test True --test_path ./work_dir/run1586726418/checkpoints/SensorRNN.ckpt-15
```
For excitation prediction tasks, the results can be obtained by:
```
python sensor_train_excitation.py --resume True --test True --test_path ./work_dir/run1582060157/checkpoints/SensorRNN.ckpt-16
```
## Acknowlegdements
Part of code borrow from https://github.com/snakeztc/NeuralDialog-CVAE. Thanks for their excellent work!