Nature

Pharmacophoric-constrained heterogeneous graph transformer model for molecular property prediction

Informative representation of molecules is a crucial prerequisite in AI-driven drug design and discovery. Pharmacophore information including functional groups and chemical reactions can indicate ...
Nature

Research on traffic flow prediction of progressive graph convolutional networks based on spatio-temporal self-attention mechanism

Traffic flow forecasting is a cornerstone of Intelligent Transportation Systems (ITS), aiming to infer future traffic states from historical observations to support congestion mitigation, route ...