https://github.com/debbiemarkslab/neural-fingerprint-theano
Visual Convolutional Neural Graph Fingerprints in Theano/Lasagne
https://github.com/debbiemarkslab/neural-fingerprint-theano
Last synced: about 2 months ago
JSON representation
Visual Convolutional Neural Graph Fingerprints in Theano/Lasagne
- Host: GitHub
- URL: https://github.com/debbiemarkslab/neural-fingerprint-theano
- Owner: debbiemarkslab
- License: mit
- Created: 2016-05-06T04:31:20.000Z (about 9 years ago)
- Default Branch: master
- Last Pushed: 2016-09-23T05:00:17.000Z (over 8 years ago)
- Last Synced: 2024-10-30T15:50:45.554Z (7 months ago)
- Language: HTML
- Homepage:
- Size: 1.72 MB
- Stars: 33
- Watchers: 16
- Forks: 19
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- License: license.txt
Awesome Lists containing this project
- awesome-graph-classification - [Python Reference
README
Visual Neural Graph Fingerprints in Theano
=============
This software package implements visual convolutional neural graph fingerprints in Theano/Lasagne.
The papers that describe the improvements can be found at:
Visual Neural Graph Fingerprints in Theano
The original publication is located at:
[Convolutional Networks on Graphs for Learning Molecular Fingerprints](http://arxiv.org/pdf/1509.09292.pdf)
## Requirements
Prerequisites include:
* Numpy, Scipy, Matplotlib: These are all found in [Anaconda](https://www.continuum.io/downloads)
* [RDkit](http://www.rdkit.org/docs/Install.html)
* [Theano] (http://deeplearning.net/software/theano/install.html)
* [Lasagne](http://lasagne.readthedocs.io/en/latest/user/installation.html)
Please see inside the [code page](code/README.md) for specifics of usage.
## Examples
This code includes [regression examples](code/prediction) for visual convolutional neural fingerprints, convolutional neural fingerprints, LSTM-RNN on SMILES, and neural nets on standard fingerprints as well as the code to generate the [visualizations](code/visualization).
## Authors
The Theano/Lasagne implementation was written by [Adam Riesselman]([email protected]). Please email me if you have any questions or concerns with this version.
The original neural graph fingerprint code was written by [David Duvenaud](http://www.cs.toronto.edu/~duvenaud/), [Dougal Maclaurin](mailto:[email protected]), and [Ryan P. Adams](http://www.seas.harvard.edu/directory/rpa); it can be found at their [Github](https://github.com/HIPS/neural-fingerprint).