New Frontiers for AI-assisted Design and Discovery in Molecular Generation
Finnish Center for Artificial Intelligence FCAI via YouTube
Get 20% off all career paths from fullstack to AI
AI Engineer - Learn how to integrate AI into software applications
Overview
Syllabus
Intro
Motivation
We need to overcome some challenges
We will focus on small molecules
Agenda for today
Background: Generative Models
From Flows to "Modular Flows"
Modular Flows: Overall Picture
Modular Flows: Results
Temporal Graph Networks (TGNs)
PINT: Leveraging the best of both worlds!
SID: Disentangling the factors in graphs
Conclusion
Questions?
Conditional disentanglement improves performance
Taught by
Finnish Center for Artificial Intelligence FCAI