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New Frontiers for AI-assisted Design and Discovery in Molecular Generation
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- 1 Intro
- 2 Motivation
- 3 We need to overcome some challenges
- 4 We will focus on small molecules
- 5 Agenda for today
- 6 Background: Generative Models
- 7 From Flows to "Modular Flows"
- 8 Modular Flows: Overall Picture
- 9 Modular Flows: Results
- 10 Temporal Graph Networks (TGNs)
- 11 PINT: Leveraging the best of both worlds!
- 12 SID: Disentangling the factors in graphs
- 13 Conclusion
- 14 Questions?
- 15 Conditional disentanglement improves performance
