Skip to yearly menu bar Skip to main content


Poster

Long-Short-Range Message-Passing: A Fragmentation-Based Framework to Capture Non-Local Atomistic Interactions

Yunyang Li · Yusong Wang · Lin Huang · Han Yang · Xinran Wei · Jia Zhang · Tong Wang · Zun Wang · Bin Shao · Tie-Yan Liu

Halle B
[ ]
Wed 8 May 1:45 a.m. PDT — 3:45 a.m. PDT

Abstract:

Computational simulation of chemical and biological systems using ab initio molecular dynamics has been a challenge over decades. Researchers have attempted to address the problem with machine learning and fragmentation-based methods. However, the two approaches fail to give a satisfactory description of long-range and many-body interactions, respectively. Inspired by fragmentation-based methods, we propose the Long-Short-Range Message-Passing (LSR-MP) framework as a generalization of the existing equivariant graph neural networks (EGNNs) with the intent to incorporate long-range interactions efficiently and effectively. We apply the LSR-MP framework to the recently proposed ViSNet and demonstrate the state-of-the-art results with up to 40% MAE reduction for molecules in MD22 and Chignolin datasets. Consistent improvements to various EGNNs will also be discussed to illustrate the general applicability and robustness of our LSR-MP framework. The code for our experiments and trained model weights could be found at https://anonymous.4open.science/r/LSRM-760E/.

Chat is not available.