Esther Heid
Massachusetts Institute of Technology
H-index: 16
North America-United States
Top articles of Esther Heid
Title | Journal | Author(s) | Publication Date |
|---|---|---|---|
Spatially resolved uncertainties for machine learning potentials | Esther Heid Johannes Schörghuber Ralf Wanzenböck Georg KH Madsen | 2024/5/2 | |
LoGAN: Local generative adversarial network for novel structure prediction | Péter Kovács Esther Heid Georg KH Madsen | 2024/4/9 | |
Errors and Uncertainty in Machine Learning Models | Esther Carina Heid Charles McGill Florence Vermeire William H Green Georg Kent Hellerup Madsen | 2023/9/25 | |
Deep learning of reaction properties via graph-convolutional neural nets | Esther Carina Heid | 2023/9/6 | |
Deep ensembles vs committees for uncertainty estimation in neural-network force fields: Comparison and application to active learning | The Journal of Chemical Physics | Jesús Carrete Hadrián Montes-Campos Ralf Wanzenböck Esther Heid Georg KH Madsen | 2023/5/28 |
EnzymeMap: Curation, validation and data-driven prediction of enzymatic reactions | Chemical Science | Esther Heid Daniel Probst William H Green Georg KH Madsen | 2023 |
Characterizing uncertainty in machine learning for chemistry | Journal of Chemical Information and Modeling | Esther Heid Charles J McGill Florence H Vermeire William H Green | 2023/2/8 |
Chemprop: A machine learning package for chemical property prediction | Journal of Chemical Information and Modeling | Esther Heid Kevin P Greenman Yunsie Chung Shih-Cheng Li David E Graff | 2023/12/26 |
Machine-learning-guided discovery of electrochemical reactions | Journal of the American Chemical Society | Andrew F Zahrt Yiming Mo Kakasaheb Y Nandiwale Ron Shprints Esther Heid | 2022/12/2 |
Machine learning in chemistry and beyond | Esther Carina Heid | 2022/3/22 | |
On the value of using 3D shape and electrostatic similarities in deep generative methods | Journal of Chemical Information and Modeling | Giovanni Bolcato Esther Heid Jonas Boström | 2022/3/10 |
Advancing the computer-aided prediction of chemical reactions via cheminformatics | Esther Carina Heid | 2022/9/17 | |
Machine learning and heuristics for predicting chemical reactions | Esther Carina Heid | 2022 | |
Scoring of shape and ESP similarity | Esther Carina Heid | 2022/6/23 | |
Collectivity in ionic liquids: a temperature dependent, polarizable molecular dynamics study | Physical Chemistry Chemical Physics | András Szabadi Philipp Honegger Flora Schöfbeck Marion Sappl Esther Heid | 2022 |
Finding patterns in the substrate ranges of biocatalysts: From heuristics to machine learning | Esther Carina Heid | 2022/6/1 | |
Similarity based enzymatic retrosynthesis | Chemical Science | Karthik Sankaranarayanan Esther Heid Connor W Coley Deeptak Verma William H Green | 2022 |
Improving machine learning models of chemical systems via cheminformatics | Esther Carina Heid | 2022/4/26 | |
The physical significance of the Kamlet–Taft π* parameter of ionic liquids | Physical Chemistry Chemical Physics | Nadine Weiß Caroline H Schmidt Gabi Thielemann Esther Heid Christian Schröder | 2021 |
Influence of template size, canonicalization, and exclusivity for retrosynthesis and reaction prediction applications | Journal of Chemical Information and Modeling | Esther Heid Jiannan Liu Andrea Aude William H Green | 2021/12/23 |
