New Frontiers for AI-assisted Design and Discovery in Molecular Generation

New Frontiers for AI-assisted Design and Discovery in Molecular Generation

Finnish Center for Artificial Intelligence FCAI via YouTube Direct link

Conclusion

13 of 15

13 of 15

Conclusion

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Classroom Contents

New Frontiers for AI-assisted Design and Discovery in Molecular Generation

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

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