OdourGNN

Deep Learning based molecule odour predictor given their chemical structure, using Graph Neural Networks

Features

• Dataset preparation
• ML pipeline for multiclass predictions (138 classes)
• Molecular visualization
• GNN models - GIN, GAT, GraphSAGE
• Model training & inference
• Inference Explainations
• Relative atom-bond importance visualization
• Hyperarameter tuning
• Embedding Space visualisation

Results

Hyperparameter Tuning

Finetuning

 

Setup Instructions

Requirements

python3 = 3.11.3
pip = 24.2

Run the following in terminal

git https://github.com/samay2504/Odour-Detection-using-GraphNN
cd ./Odour-GNN
python3 -m venv venv 
source venv/bin/activate
pip3 install -r ./requirements.txt

Voila😉 Now experiment using python3 ./main.py

Author

• Github - samay2504
• Website - Samay Mehar