Ying-Sin Koo

High‐Throughput Screening of Flavan‐3‐Ol Antioxidants Through DFT ‐Guided Machine Learning

An integrated computational strategy that combines density functional theory with graph neural network‐based machine learning to predict three key thermodynamic descriptors governing antioxidant reactivity is introduced, confirming that aromatic hydroxylation enhances predicted reactivity and that the energetic orderin...