Esther Heid

According to our database, Esther Heid authored at least 8 papers between 2021 and 2024.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

2024

Chemprop: A Machine Learning Package for Chemical Property Prediction.

Esther Heid, Kevin P. Greenman, Yunsie Chung, Shih-Cheng Li, David E. Graff, Florence H. Vermeire, Haoyang Wu, William H. Green Jr., Charles McGill

J. Chem. Inf. Model., January, 2024

LoGAN: local generative adversarial network for novel structure prediction.

Péter Kovács, Esther Heid, Jasper De Landsheere, Georg K. H. Madsen

Mach. Learn. Sci. Technol., 2024

Spatially Resolved Uncertainties for Machine Learning Potentials.

Esther Heid, Johannes Schörghuber, Ralf Wanzenböck, Georg K. H. Madsen

J. Chem. Inf. Model., 2024

2023

Characterizing Uncertainty in Machine Learning for Chemistry.

Esther Heid, Charles McGill, Florence H. Vermeire, William H. Green Jr.

J. Chem. Inf. Model., July, 2023

2022

Influence of Template Size, Canonicalization, and Exclusivity for Retrosynthesis and Reaction Prediction Applications.

Esther Heid, Jiannan Liu, Andrea Aude, William H. Green Jr.

J. Chem. Inf. Model., 2022

Machine Learning of Reaction Properties via Learned Representations of the Condensed Graph of Reaction.

Esther Heid, William H. Green Jr.

J. Chem. Inf. Model., 2022

On the Value of Using 3D Shape and Electrostatic Similarities in Deep Generative Methods.

Giovanni Bolcato, Esther Heid, Jonas Boström

J. Chem. Inf. Model., 2022

2021

EHreact: Extended Hasse Diagrams for the Extraction and Scoring of Enzymatic Reaction Templates.

Esther Heid, Samuel Goldman, Karthik Sankaranarayanan, Connor W. Coley, Christoph Flamm, William H. Green Jr.

J. Chem. Inf. Model., 2021