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20212025
most citedAI for Interpretable Chemistry: Predicting Radical Mechanistic Pathways via Contrastive Learning

3 citations · 4 across the 3 of their papers we have counts for

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physics.comp-ph2021

Quantum Mechanics and Machine Learning Synergies: Graph Attention Neural Networks to Predict Chemical Reactivity

Mohammadamin Tavakoli, Aaron Mood, David Van Vranken +1

There is a lack of scalable quantitative measures of reactivity for functional groups in organic chemistry. Measuring reactivity experimentally is costly and time-consuming and doe…