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update readme with experimental result
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shionhonda committed Sep 10, 2019
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# GAE-DGL
Graph Auto-encoder [1] implemented with DGL by Shion Honda.
Official implementation by the authors is [here](https://github.com/tkipf/gae) (TensorFlow, Python 2.7).
Official implementation by the authors is [here](https://github.com/tkipf/gae) (TensorFlow, Python 2.7).
Unlike other implementations, this repository supports inductive tasks using molecular graphs (ZINC-250k), showing the power of graph representation learning with GAE.

## Installation
### Prerequisites
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![](zinc250k.png)

## Potential Application to Chemistry
Is learned feature useful for predicting molecular properties? Let's check with simple examples. Here I use ESOL (solubility regression) dataset from [2], which can be downloaded [here](http://moleculenet.ai/datasets-1).
Is learned feature through pre-training really useful for predicting molecular properties? Let's check with simple examples. Here I use ESOL (solubility regression) dataset from [2], which can be downloaded [here](http://moleculenet.ai/datasets-1).

|Feature + Model|RMSE|R2|
|:--:|:--:|:--:|
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