Synergistic Fusion of Graph and Transformer Features for Enhanced Molecular Property Prediction

no code implementations • 25 Aug 2023 • M V Sai Prakash, Siddartha Reddy N, Ganesh Parab, Varun V, Vishal Vaddina, Saisubramaniam Gopalakrishnan

While recent advances in Graph Neural Networks (GNNs) and Transformers have shown to be effective and promising, they face the following limitations: Transformer self-attention does not explicitly consider the underlying molecule structure while GNN feature representation alone is not sufficient to capture granular and hidden interactions and characteristics that distinguish similar molecules.

Drug Discovery Molecular Property Prediction +2