Deep Learning for Retrosynthetic Route Planning, Elix, CBI 2020

Transcript

1. Deep Learning for Retrosynthetic Route Planning by Romeo Cozac 2020.10.28 1
2. Template-Based Models 2 Mining Electronic Laboratory Notebooks: Analysis, Retrosynthesis, and Reaction Based Enumeration (DOI: 10.1021/ci300116p)
3. Template-Based Models 3 Neural‐Symbolic Machine Learning for Retrosynthesis and Reaction Prediction (DOI: 10.1002/chem.201605499)
4. Pretraining Template Based Models 4 Data Augmentation and Pretraining for Template-Based Retrosynthetic Prediction in Computer-Aided Synthesis Planning (DOI: 10.1021/acs.jcim.0c00403)
5. Template-Free Approaches 5 Learning Graph Models for Template-Free Retrosynthesis (arxiv: 2006.07038)
6. Template-Free Approaches 6 Left: Attention Is All You Need (arxiv: 1706.03762) Top-right: https://learning.oreilly.com/library/view/deep-learning-essentials/9781785880360/b71e37fb-5fd9-4094-98c8-04130d5f0771.xhtml Bottom-right: Molecular Transformer: A Model for Uncertainty-Calibrated Chemical Reaction Prediction (DOI: 10.1021/acscentsci.9b00576)
7. Reaction Condition Prediction 7 Using Machine Learning To Predict Suitable Conditions for Organic Reactions (DOI: 10.1021/acscentsci.8b00357)
8. Romeo Cozac /in/romeocozac/ 8 Questions & Contact For other questions and further discussions, reach out on LinkedIn. Thank you for joining!
9. 株式会社Elix http://ja.elix-inc.com/ 9