skip to main content
US FlagAn official website of the United States government
dot gov icon
Official websites use .gov
A .gov website belongs to an official government organization in the United States.
https lock icon
Secure .gov websites use HTTPS
A lock ( lock ) or https:// means you've safely connected to the .gov website. Share sensitive information only on official, secure websites.


Search for: All records

Creators/Authors contains: "Haiyang Yu, Zhao Xu"

Note: When clicking on a Digital Object Identifier (DOI) number, you will be taken to an external site maintained by the publisher. Some full text articles may not yet be available without a charge during the embargo (administrative interval).
What is a DOI Number?

Some links on this page may take you to non-federal websites. Their policies may differ from this site.

  1. We consider the prediction of the Hamiltonian matrix, which finds use in quantum chemistry and condensed matter physics. Efficiency and equiv- ariance are two important, but conflicting factors. In this work, we propose a SE(3)-equivariant net- work, named QHNet, that achieves efficiency and equivariance. Our key advance lies at the inno- vative design of QHNet architecture, which not only obeys the underlying symmetries, but also en- ables the reduction of number of tensor products by 92%. In addition, QHNet prevents the expo- nential growth of channel dimension when more atom types are involved. We perform experiments on MD17 datasets, including four molecular sys- tems. Experimental results show that our QHNet can achieve comparable performance to the state of the art methods at a significantly faster speed. Besides, our QHNet consumes 50% less mem- ory due to its streamlined architecture. Our code is publicly available as part of the AIRS library (https://github.com/divelab/AIRS). 
    more » « less