霍现宽

Cross-molecule attention unifies diverse mixture property predictions

Xiao Yang, Baojiang He, Lingbo Ji, 霍现宽, Jun Hu, Zhan Qu

The properties of a molecular mixture—the scent of a perfume, the thermodynamic behavior of a solvent blend—emerge from cross-molecule atomic interactions, not from whole-molecule properties alone. Yet dominant machine learning paradigms encode mixture components as independent m…Read more