Beyond Major Product Prediction: Reproducing Reaction Mechanisms with Machine Learning Models Trained on a Large-Scale Mechanistic Dataset
Mechanistic understanding of organic reactions can facilitate reaction development, impurity
prediction, and in principle, reaction discovery. While several machine learning models have
sought to address the task of predicting reaction products, their extension to predicting
reaction mechanisms has been impeded by the lack of a corresponding mechanistic
dataset. In this study, we construct such a dataset by imputing intermediates between
experimentally reported reactants and products using expert reaction templates and train …
prediction, and in principle, reaction discovery. While several machine learning models have
sought to address the task of predicting reaction products, their extension to predicting
reaction mechanisms has been impeded by the lack of a corresponding mechanistic
dataset. In this study, we construct such a dataset by imputing intermediates between
experimentally reported reactants and products using expert reaction templates and train …
Reproducing Reaction Mechanisms with Machine‐Learning Models Trained on a Large‐Scale Mechanistic Dataset
Mechanistic understanding of organic reactions can facilitate reaction development, impurity
prediction, and in principle, reaction discovery. While several machine learning models have
sought to address the task of predicting reaction products, their extension to predicting
reaction mechanisms has been impeded by the lack of a corresponding mechanistic
dataset. In this study, we construct such a dataset by imputing intermediates between
experimentally reported reactants and products using expert reaction templates and train …
prediction, and in principle, reaction discovery. While several machine learning models have
sought to address the task of predicting reaction products, their extension to predicting
reaction mechanisms has been impeded by the lack of a corresponding mechanistic
dataset. In this study, we construct such a dataset by imputing intermediates between
experimentally reported reactants and products using expert reaction templates and train …
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