Deep Learning for
Retrosynthetic Route Planning
by Romeo Cozac
2020.10.28
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Template-Based Models
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Mining Electronic Laboratory Notebooks: Analysis, Retrosynthesis, and Reaction Based Enumeration (DOI: 10.1021/ci300116p)
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Template-Based Models
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Neural‐Symbolic Machine Learning for Retrosynthesis and Reaction Prediction (DOI: 10.1002/chem.201605499)
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Pretraining Template Based Models
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Data Augmentation and Pretraining for Template-Based Retrosynthetic Prediction in Computer-Aided Synthesis Planning (DOI: 10.1021/acs.jcim.0c00403)
Template-Free Approaches
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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)
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Reaction Condition Prediction
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Using Machine Learning To Predict Suitable Conditions for Organic Reactions (DOI: 10.1021/acscentsci.8b00357)
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Romeo Cozac
/in/romeocozac/
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