Esther Heid

According to our database, Esther Heid authored at least 10 papers between 2021 and 2026.

Collaborative distances:

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

2026

ChemTorch: A Deep Learning Framework for Benchmarking and Developing Chemical Reaction Property Prediction Models.

Jasper De Landsheere, Anton Zamyatin, Johannes Karwounopoulos, Esther Heid

J. Chem. Inf. Model., 2026

2025

Feynman-Kac-Flow: Inference Steering of Conditional Flow Matching to an Energy-Tilted Posterior.

Konstantin Mark, Leonard Galustian, Maximilian P.-P. Kovar, Esther Heid

CoRR, September, 2025

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