Esther Heid

Publication Activity (10 Years)

Years Active: 2021-2024
Publications (10 Years): 6

Top Topics

Scales Linearly

Inherent Uncertainty

Vector Representation

Top Venues

J. Chem. Inf. Model.

Publications

Esther Heid, Kevin P. Greenman, Yunsie Chung, Shih-Cheng Li, David E. Graff, Florence H. Vermeire, Haoyang Wu, William H. Green Jr., Charles McGill
Chemprop: A Machine Learning Package for Chemical Property Prediction. J. Chem. Inf. Model. 64 (1) (2024)
Esther Heid, Charles McGill, Florence H. Vermeire, William H. Green Jr.
Characterizing Uncertainty in Machine Learning for Chemistry. J. Chem. Inf. Model. 63 (13) (2023)
Esther Heid, William H. Green Jr.
Machine Learning of Reaction Properties via Learned Representations of the Condensed Graph of Reaction. J. Chem. Inf. Model. 62 (9) (2022)
Esther Heid, Jiannan Liu, Andrea Aude, William H. Green Jr.
Influence of Template Size, Canonicalization, and Exclusivity for Retrosynthesis and Reaction Prediction Applications. J. Chem. Inf. Model. 62 (1) (2022)
Giovanni Bolcato, Esther Heid, Jonas Boström
On the Value of Using 3D Shape and Electrostatic Similarities in Deep Generative Methods. J. Chem. Inf. Model. 62 (6) (2022)
Esther Heid, Samuel Goldman, Karthik Sankaranarayanan, Connor W. Coley, Christoph Flamm, William H. Green Jr.
EHreact: Extended Hasse Diagrams for the Extraction and Scoring of Enzymatic Reaction Templates. J. Chem. Inf. Model. 61 (10) (2021)