Awesome

MAT

The official implementation of the Molecule Attention Transformer. ArXiv

<p align='center'> <img src="https://github.com/gmum/MAT/blob/master/assets/MAT.png" alt="architecture" width="600"/> </p>

Code

EXAMPLE.ipynb jupyter notebook with an example of loading pretrained weights into MAT,
transformer.py file with MAT class implementation,
utils.py file with utils functions.

More functionality will be available soon!

Pretrained weights

Pretrained weights are available here

Results

In this section we present the average rank across the 7 datasets from our benchmark.

Results for hyperparameter search budget of 500 combinations.
Results for hyperparameter search budget of 150 combinations.
Results for pretrained model

Requirements

PyTorch 1.4

Acknowledgments

Transformer implementation is inspired by The Annotated Transformer.