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)

AI for Interpretable Chemistry: Predicting Radical Mechanistic Pathways via Contrastive Learning. - Mohammadamin Tavakoli; Pierre Baldi; Ann Marie Carlton; Yin Ting T. Chiu; Alexander Shmakov; David Van Vranken (NeurIPS, 2023)

RMechDB: A Public Database of Elementary Radical Reaction Steps. - Mohammadamin Tavakoli; Yin Ting T. Chiu; Pierre Baldi; Ann Marie Carlton; David Van Vranken (J. Chem. Inf. Model., 2023)

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)

Chemically Informed Deep Learning for Interpretable Radical Reaction Prediction. - Mohammadamin Tavakoli; Yin Ting T. Chiu; Ann Marie Carlton; David Van Vranken; Pierre Baldi (J. Chem. Inf. Model., 2025)

Interpretable Deep Learning for Polar Mechanistic Reaction Prediction. - Ryan J. Miller; Alexander E. Dashuta; Brayden Rudisill; David Van Vranken; Pierre Baldi (CoRR, 2025)