Esther Heid

2021 Department of Chemical Engineering Massachusetts Institute of Technology, Cambridge, MA, United States 
"Esther Heid"
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Heid E, Greenman KP, Chung Y, et al. (2023) Chemprop: A Machine Learning Package for Chemical Property Prediction. Journal of Chemical Information and Modeling. 64: 9-17
Heid E, Probst D, Green WH, et al. (2023) EnzymeMap: curation, validation and data-driven prediction of enzymatic reactions. Chemical Science. 14: 14229-14242
Heid E, McGill CJ, Vermeire FH, et al. (2023) Characterizing Uncertainty in Machine Learning for Chemistry. Journal of Chemical Information and Modeling
Carrete J, Montes-Campos H, Wanzenböck R, et al. (2023) Deep ensembles vs committees for uncertainty estimation in neural-network force fields: Comparison and application to active learning. The Journal of Chemical Physics. 158
Zahrt AF, Mo Y, Nandiwale KY, et al. (2022) Machine-Learning-Guided Discovery of Electrochemical Reactions. Journal of the American Chemical Society
Sankaranarayanan K, Heid E, Coley CW, et al. (2022) Similarity based enzymatic retrosynthesis. Chemical Science. 13: 6039-6053
Bolcato G, Heid E, Boström J. (2022) On the Value of Using 3D Shape and Electrostatic Similarities in Deep Generative Methods. Journal of Chemical Information and Modeling. 62: 1388-1398
Heid E, Liu J, Aude A, et al. (2021) Influence of Template Size, Canonicalization, and Exclusivity for Retrosynthesis and Reaction Prediction Applications. Journal of Chemical Information and Modeling
Heid E, Green WH. (2021) Machine Learning of Reaction Properties via Learned Representations of the Condensed Graph of Reaction. Journal of Chemical Information and Modeling
Heid E, Goldman S, Sankaranarayanan K, et al. (2021) EHreact: Extended Hasse Diagrams for the Extraction and Scoring of Enzymatic Reaction Templates. Journal of Chemical Information and Modeling
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