China makes breakthrough in quantum computing for drug discovery

Chinese scientists have made breakthroughs in drug molecule property prediction using quantum edge-encoding technology, the Science and Technology Daily reported on Monday.

Developed by Hefei-based startup Origin Quantum in collaboration with the University of Science and Technology of China and the Institute of Artificial Intelligence at the Hefei Comprehensive National Science Center, the technology is claimed to be the world's first drug-molecule property prediction system based on a quantum-embedded graph neural network architecture.

In drug development, accurately predicting molecular properties is key to efficiently screening candidate drugs. Graph neural networks study drug molecules by treating atoms as "dots" and chemical bonds as "lines." While existing quantum algorithms can better process these dots, they struggle with the lines.

The research team innovatively designed a quantum-embedded graph neural network architecture that integrates quantum edge and quantum node embedding methods, enabling quantum-level simultaneous processing of both atoms and chemical bonds for the first time.

This breakthrough significantly enhances the accuracy of molecular behavior predictions, thereby improving drug discovery efficiency. The team has validated the reliability of the quantum embedding approach on the Origin Wukong quantum computer, showing that its models maintain stable performance even under the constraints of current noisy quantum hardware.

The findings have been published in the Journal of Chemical Information and Modeling.