no code implementations • 26 Feb 2024 • Xinjian Zhao, Chaolong Ying, Tianshu Yu
Graph Neural Networks (GNNs) learn from graph-structured data by passing local messages between neighboring nodes along edges on certain topological layouts.
no code implementations • 26 Feb 2024 • Chaolong Ying, Xinjian Zhao, Tianshu Yu
Recently, there has been an emerging trend to integrate persistent homology (PH) into graph neural networks (GNNs) to enrich expressive power.
no code implementations • 12 Sep 2023 • Zihan Zhou, Ruiying Liu, Chaolong Ying, Ruimao Zhang, Tianshu Yu
Molecular conformation generation, a critical aspect of computational chemistry, involves producing the three-dimensional conformer geometry for a given molecule.