Spatial Graph Attention and Curiosity-driven Policy for Antiviral Drug Discovery.
Yulun WuNicholas ChomaAndrew Deru ChenMikaela CashmanÉrica Teixeira PratesVerónica G. Melesse VergaraManesh ShahAustin ClydeThomas S. BrettinWibe Albert de JongNeeraj KumarMartha S. HeadRick L. StevensPeter NugentDaniel A. JacobsonJames B. BrownPublished in: ICLR (2022)
Keyphrases
- drug discovery
- chemical compounds
- pharmaceutical industry
- virtual screening
- random walk
- graph databases
- early stage
- discovery process
- weighted graph
- graph patterns
- data mining
- graph data
- systems biology
- graph mining
- scientific data
- databases
- data mining tools
- subgraph isomorphism
- social network analysis
- database systems