Quantum Mechanics and Machine Learning Synergies: Graph Attention Neural Networks to Predict Chemical Reactivity. - Mohammadamin Tavakoli; Aaron Mood; David Van Vranken; Pierre Baldi (J. Chem. Inf. Model., 2022)

PMechDB: A Public Database of Elementary Polar Reaction Steps. - Mohammadamin Tavakoli; Ryan J. Miller; Mirana Angel; Michael A. Pfeiffer; Eugene S. Gutman; Aaron Mood; David Van Vranken; Pierre Baldi (J. Chem. Inf. Model., 2024)