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David Van Vranken
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Journal Articles
- 2024
- [j3]Mohammadamin Tavakoli, Ryan J. Miller, Mirana Angel, Michael A. Pfeiffer, Eugene S. Gutman, Aaron Mood, David Van Vranken
, Pierre Baldi
:
PMechDB: A Public Database of Elementary Polar Reaction Steps. J. Chem. Inf. Model. 64(6): 1975-1983 (2024) - 2023
- [j2]Mohammadamin Tavakoli, Yin Ting T. Chiu
, Pierre Baldi
, Ann Marie Carlton
, David Van Vranken
:
RMechDB: A Public Database of Elementary Radical Reaction Steps. J. Chem. Inf. Model. 63(4): 1114-1123 (2023) - 2022
- [j1]Mohammadamin Tavakoli, Aaron Mood, David Van Vranken, Pierre Baldi
:
Quantum Mechanics and Machine Learning Synergies: Graph Attention Neural Networks to Predict Chemical Reactivity. J. Chem. Inf. Model. 62(9): 2121-2132 (2022)
Conference and Workshop Papers
- 2023
- [c1]Mohammadamin Tavakoli, Pierre Baldi, Ann Marie Carlton, Yin Ting T. Chiu, Alexander Shmakov, David Van Vranken:
AI for Interpretable Chemistry: Predicting Radical Mechanistic Pathways via Contrastive Learning. NeurIPS 2023
Informal and Other Publications
- 2023
- [i2]Mohammadamin Tavakoli, Yin Ting T. Chiu, Alexander Shmakov, Ann Marie Carlton, David Van Vranken, Pierre Baldi:
AI for Interpretable Chemistry: Predicting Radical Mechanistic Pathways via Contrastive Learning. CoRR abs/2311.01118 (2023) - 2021
- [i1]Mohammadamin Tavakoli, Aaron Mood, David Van Vranken, Pierre Baldi:
Quantum Mechanics and Machine Learning Synergies: Graph Attention Neural Networks to Predict Chemical Reactivity. CoRR abs/2103.14536 (2021)
Coauthor Index
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