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inoue0426 authored Aug 29, 2024
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Expand Up @@ -8,32 +8,6 @@ This is the official implementation for **drGAT: Attention-Guided Gene Assessmen

This model is created to understand how genes influence Drug Response using Graph Attention Networks (GAT) on heterogeneous networks of drugs, cells, and genes. It predicts Drug Response based on the attention coefficients generated during this process. This has been implemented in Python.

```
@misc{inoue2024drgat,
title={drGAT: Attention-Guided Gene Assessment of Drug Response Utilizing a Drug-Cell-Gene Heterogeneous Network},
author={Yoshitaka Inoue and Hunmin Lee and Tianfan Fu and Augustin Luna},
year={2024},
eprint={2405.08979},
archivePrefix={arXiv},
primaryClass={cs.LG}
}
```

## Requirement

```
numpy==1.23.5
pandas==2.0.3
matplotlib==3.7.1
optuna==3.2.0
torch==1.13.1+cu116
torch-cluster==1.6.1+pt113cu116
torch-geometric==2.3.1
torch-scatter==2.1.1+pt113cu116
torch-sparse==0.6.17+pt113cu116
torch-spline-conv==1.2.2+pt113cu116
```

## Environment

Our experiment was conducted on Ubuntu with an NVIDIA A100 Tensor Core GPU.
Expand All @@ -44,50 +18,11 @@ If you want to re-train model, we reccomend to use GPU.
```shell
git clone [email protected]:inoue0426/drGAT.git
cd drGAT
docker build -t drgat:latest .
docker run -it -p 9999:9999 drgat:latest
docker pull inoue0426/drgat
docker run -it -p 9999:9999 inoue0426/drgat
```

Then access to http://localhost:9999/notebooks/Tutorial.ipynb

## Installation using Conda

```shell
git clone [email protected]:inoue0426/drGAT.git
cd drGAT
conda env create -f environment.yml
conda activate drGAT
```
** NOTE: Please ensure the version matches exactly with your GPU/CPU specifications.


## Installation using requirement.txt

```shell
git clone [email protected]:inoue0426/drGAT.git
cd drGAT
conda create --name drGAT python=3.10 -y
conda activate drGAT
pip install -r requirement.txt
# Please make sure to change the version to match the version of your GPU/CPU machine exactly.
pip install --no-cache-dir torch==1.13.1+cu116 --extra-index-url https://download.pytorch.org/whl/cu116
pip install --no-cache-dir torch_geometric
pip install --no-cache-dir pyg_lib torch_scatter torch_sparse torch_cluster torch_spline_conv -f https://data.pyg.org/whl/torch-1.13.1%2Bcu116.html
```
** NOTE: Please ensure the version matches exactly with your GPU/CPU specifications.

## Usage

We offer a sample notebook. [Tutorial](https://github.com/inoue0426/drGAT/blob/main/Tutorial.ipynb)
If you want to try the model evaluation, you can skip the Train model section.

After preprocessing, you can use our model as follows:

```python
model = torch.load('sample.pt')
model = model.to(device)
drGAT.eval(model, data)
```

## Help
If you have any questions or require assistance using MAGIC, please feel free to make issues on https://github.com/inoue0426/drGAT/

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