Oleksandr Gurbych: Deep Learning for Chemical Reactions Screening

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Oleksandr Gurbych: Deep Learning for Chemical Reactions Screening Data Science Online Camp 2021 Website - https://dscamp.org/ Youtube - https://www.youtube.com/startuplviv FB - https://www.facebook.com/Data-Science-Camp-103012708431833

Data & Analytics

Deep Learning for Chemical
Reactions Screening
By Alex G
PhD in AI, blackthorn.ai CEO

Datasets
• Single reaction class
• Suzuki-Miyaura – benchmark
• Buchwald-Hartwig – benchmark
• Multiple reaction classes
• Enamine – 10 reaction classes

Single Reaction Class
Suzuki-Miyaura cross-coupling Buchwald-Hartwig amination

Team
Dzvinka Yarish Sofia Garkot Oleksandr Gurbych

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Oleksandr Gurbych: Deep Learning for Chemical Reactions Screening

1. Deep Learning for Chemical Reactions Screening By Alex G PhD in AI, blackthorn.ai CEO

2. Chemical Yield

3. D-MPNN

4. D-MPNN

5. Datasets • Single reaction class • Suzuki-Miyaura – benchmark • Buchwald-Hartwig – benchmark • Multiple reaction classes • Enamine – 10 reaction classes

6. Single Reaction Class Suzuki-Miyaura cross-coupling Buchwald-Hartwig amination

7. Single reaction yield prediction

8. Multiple Reaction Classes

9. Yield Distribution

10. Results

11. Accuracy per Reaction Class

12. Error Analysis

13. Reaction-out Accuracy

14. Reaction Classes Clustering

15. Team Dzvinka Yarish Sofia Garkot Oleksandr Gurbych