An approach of molecular-fingerprint prediction implementing a GAT
Chengzhi Deng, Chengli Zhou, Lei Shi, Bingyi Wang · RSC Advances · 2025
score in comparison with MetFID. Secondly, the model performance was validated by querying the molecular libraries through methods commonly used in related studies. In the results based on precursor mass querying, the proposed model achieves comparable performance with CFM-ID; in the results based on molecular formula querying, the model achieves better performance than MetFID. This study demonstrates the potential of the GAT model for compound identification tasks and provides directions for further research.