Continuous Representation of Molecules using Graph Variational Autoencoder. - Mohammadamin Tavakoli; Pierre Baldi (AAAI Spring Symposium: MLPS, 2020)

Tourbillon: a Physically Plausible Neural Architecture. - Mohammadamin Tavakoli; Peter J. Sadowski; Pierre Baldi (CoRR, 2021)

SPLASH: Learnable activation functions for improving accuracy and adversarial robustness. - Mohammadamin Tavakoli; Forest Agostinelli; Pierre Baldi (Neural Networks, 2021)

Rxn Hypergraph: a Hypergraph Attention Model for Chemical Reaction Representation. - Mohammadamin Tavakoli; Alexander Shmakov; Francesco Ceccarelli; Pierre Baldi (CoRR, 2022)

Deep Learning Models of the Discrete Component of the Galactic Interstellar Gamma-Ray Emission. - Alexander Shmakov; Mohammadamin Tavakoli; Pierre Baldi; Christopher M. Karwin; Alex Broughton; Simona Murgia (CoRR, 2022)

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)

Unraveling the Molecular Magic: AI Insights on the Formation of Extraordinarily Stretchable Hydrogels. - Shahriar Hojjati Emmami; Ali Pilehvar Meibody; Lobat Tayebi; Mohammadamin Tavakoli; Pierre Baldi (CoRR, 2024)

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)