A copy of this work was available on the public web and has been preserved in the Wayback Machine. The capture dates from 2023; you can also visit the original URL.
The file type is application/pdf
.
Molformer: Motif-based Transformer on 3D Heterogeneous Molecular Graphs
[article]
2023
arXiv
pre-print
Procuring expressive molecular representations underpins AI-driven molecule design and scientific discovery. The research mainly focuses on atom-level homogeneous molecular graphs, ignoring the rich information in subgraphs or motifs. However, it has been widely accepted that substructures play a dominant role in identifying and determining molecular properties. To address such issues, we formulate heterogeneous molecular graphs (HMGs), and introduce a novel architecture to exploit both
arXiv:2110.01191v7
fatcat:7dtvaa7w7fdbbjj2chzzexasra