Mun Hong Fong
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View article: Electron flow matching for generative reaction mechanism prediction obeying conservation laws
Electron flow matching for generative reaction mechanism prediction obeying conservation laws Open
Central to our understanding of chemical reactivity is the principle of mass conservation, which is fundamental for ensuring physical consistency, balancing equations, and guiding reaction design. However, data-driven computational models …
View article: ASKCOS: an open source software suite for synthesis planning
ASKCOS: an open source software suite for synthesis planning Open
The advancement of machine learning and the availability of large-scale reaction datasets have accelerated the development of data-driven models for computer-aided synthesis planning (CASP) in the past decade. Here, we detail the newest ve…
View article: Reproducing Reaction Mechanisms with Machine‐Learning Models Trained on a Large‐Scale Mechanistic Dataset
Reproducing Reaction Mechanisms with Machine‐Learning Models Trained on a Large‐Scale Mechanistic Dataset Open
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 pro…
View article: Reproducing Reaction Mechanisms with Machine‐Learning Models Trained on a Large‐Scale Mechanistic Dataset
Reproducing Reaction Mechanisms with Machine‐Learning Models Trained on a Large‐Scale Mechanistic Dataset Open
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 pro…
View article: Beyond Major Product Prediction: Reproducing Reaction Mechanisms with Machine Learning Models Trained on a Large-Scale Mechanistic Dataset
Beyond Major Product Prediction: Reproducing Reaction Mechanisms with Machine Learning Models Trained on a Large-Scale Mechanistic Dataset Open
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 pro…