A Categorical Model for Retrosynthetic Reaction Analysis
Preprint
Abstract
We introduce a mathematical framework for retrosynthetic analysis, an important research method in synthetic chemistry. Our approach represents molecules and their interaction using string diagrams in layered props - a recently introduced categorical model for partial explanations in scientific reasoning. Such principled approach allows one to model features currently not available in automated retrosynthesis tools, such as chirality, reaction environment and protection-deprotection steps.Keywords
All Related Versions
This publication has 26 references indexed in Scilit:
- An Introduction to String Diagrams for Computer Scientists2025
- String diagram rewrite theory III: Confluence with and without FrobeniusMathematical Structures in Computer Science, 2022
- String diagram rewrite theory II: Rewriting with symmetric monoidal structureMathematical Structures in Computer Science, 2022
- Computer-aided retrosynthetic design: fundamentals, tools, and outlookCurrent Opinion in Chemical Engineering, 2022
- Rewriting theory for the life sciences: A unifying theory of CTMC semanticsTheoretical Computer Science, 2021
- Data Augmentation and Pretraining for Template-Based Retrosynthetic Prediction in Computer-Aided Synthesis PlanningJournal of Chemical Information and Modeling, 2020
- Learning To Predict Reaction Conditions: Relationships between Solvent, Molecular Structure, and CatalystJournal of Chemical Information and Modeling, 2019
- Machine Learning in Computer-Aided Synthesis PlanningAccounts of Chemical Research, 2018
- Prediction of Organic Reaction Outcomes Using Machine LearningACS Central Science, 2017
- Effect of Solvent Polarizability on the Keto/Enol Equilibrium of Selected Bioactive Molecules from the 1,3,4-Thiadiazole Group with a 2,4-Hydroxyphenyl FunctionThe Journal of Physical Chemistry A, 2017