Esther Heid

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 30

Top Topics

Convolutional Neural Network

Machine Learning

Molecular Dynamics

Top Venues

Journal of chemical information and modeling

Chemical science

The Journal of chemical physics

Physical chemistry chemical physics : PCCP

This page only lists publications with an associated author ORCID identifier.

Publications

Esther Heid, Johannes Schörghuber, Ralf Wanzenböck, Georg K H Madsen
Spatially Resolved Uncertainties for Machine Learning Potentials. Journal of chemical information and modeling 64 (16) (2024)
Esther Heid, Johannes Schörghuber, Ralf Wanzenböck, Georg K H Madsen
Spatially Resolved Uncertainties for Machine Learning Potentials. Journal of chemical information and modeling (2024)
Esther Heid, Johannes Schörghuber, Ralf Wanzenböck, Georg K H Madsen
Spatially Resolved Uncertainties for Machine Learning Potentials. Journal of chemical information and modeling 64 (16) (2024)
Esther Heid, Johannes Schörghuber, Ralf Wanzenböck, Georg K H Madsen
Spatially Resolved Uncertainties for Machine Learning Potentials. Journal of chemical information and modeling 64 (16) (2024)
Esther Heid, Kevin P Greenman, Yunsie Chung, Shih-Cheng Li, David E Graff, Florence H Vermeire, Haoyang Wu, William H Green, Charles J McGill
Chemprop: A Machine Learning Package for Chemical Property Prediction. Journal of chemical information and modeling (2023)
Esther Heid, Charles J McGill, Florence H Vermeire, William H Green
Characterizing Uncertainty in Machine Learning for Chemistry. Journal of chemical information and modeling (2023)
Esther Heid, Kevin P Greenman, Yunsie Chung, Shih-Cheng Li, David E Graff, Florence H Vermeire, Haoyang Wu, William H Green, Charles J McGill
Chemprop: A Machine Learning Package for Chemical Property Prediction. Journal of chemical information and modeling 64 (1) (2023)
Esther Heid, Daniel Probst, William H Green, Georg K H Madsen
EnzymeMap: curation, validation and data-driven prediction of enzymatic reactions. Chemical science 14 (48) (2023)
Jesús Carrete, Hadrián Montes-Campos, Ralf Wanzenböck, Esther Heid, Georg K H Madsen
Deep ensembles vs committees for uncertainty estimation in neural-network force fields: Comparison and application to active learning. The Journal of chemical physics 158 (20) (2023)
Esther Heid, Kevin P Greenman, Yunsie Chung, Shih-Cheng Li, David E Graff, Florence H Vermeire, Haoyang Wu, William H Green, Charles J McGill
Chemprop: A Machine Learning Package for Chemical Property Prediction. Journal of chemical information and modeling 64 (1) (2023)
Esther Heid, Daniel Probst, William H Green, Georg K H Madsen
EnzymeMap: curation, validation and data-driven prediction of enzymatic reactions. Chemical science 14 (48) (2023)
Esther Heid, Kevin P Greenman, Yunsie Chung, Shih-Cheng Li, David E Graff, Florence H Vermeire, Haoyang Wu, William H Green, Charles J McGill
Chemprop: A Machine Learning Package for Chemical Property Prediction. Journal of chemical information and modeling 64 (1) (2023)
Esther Heid, Kevin P Greenman, Yunsie Chung, Shih-Cheng Li, David E Graff, Florence H Vermeire, Haoyang Wu, William H Green, Charles J McGill
Chemprop: A Machine Learning Package for Chemical Property Prediction. Journal of chemical information and modeling 64 (1) (2023)
Esther Heid, Kevin P Greenman, Yunsie Chung, Shih-Cheng Li, David E Graff, Florence H Vermeire, Haoyang Wu, William H Green, Charles J McGill
Chemprop: A Machine Learning Package for Chemical Property Prediction. Journal of chemical information and modeling 64 (1) (2023)
Karthik Sankaranarayanan, Esther Heid, Connor W Coley, Deeptak Verma, William H Green, Klavs F Jensen
Similarity based enzymatic retrosynthesis. Chemical science 13 (20) (2022)
Giovanni Bolcato, Esther Heid, Jonas Boström
On the Value of Using 3D Shape and Electrostatic Similarities in Deep Generative Methods. Journal of chemical information and modeling 62 (6) (2022)
András Szabadi, Philipp Honegger, Flora Schöfbeck, Marion Sappl, Esther Heid, Othmar Steinhauser, Christian Schröder
Collectivity in ionic liquids: a temperature dependent, polarizable molecular dynamics study. Physical chemistry chemical physics : PCCP 24 (26) (2022)
Andrew F Zahrt, Yiming Mo, Kakasaheb Y Nandiwale, Ron Shprints, Esther Heid, Klavs F Jensen
Machine-Learning-Guided Discovery of Electrochemical Reactions. Journal of the American Chemical Society (2022)
Esther Heid, Samuel Goldman, Karthik Sankaranarayanan, Connor W Coley, Christoph Flamm, William H Green
EHreact: Extended Hasse Diagrams for the Extraction and Scoring of Enzymatic Reaction Templates. Journal of chemical information and modeling 61 (10) (2021)
Roxanne Berthin, Alessandra Serva, Kyle G Reeves, Esther Heid, Christian Schröder, Mathieu Salanne
Solvation of anthraquinone and TEMPO redox-active species in acetonitrile using a polarizable force field. The Journal of chemical physics 155 (7) (2021)
Esther Heid, Jiannan Liu, Andrea Aude, William H Green
Influence of Template Size, Canonicalization, and Exclusivity for Retrosynthesis and Reaction Prediction Applications. Journal of chemical information and modeling 62 (1) (2021)
Esther Heid, Stefan Boresch, Christian Schröder
Polarizable molecular dynamics simulations of ionic liquids: Influence of temperature control. The Journal of chemical physics 152 (9) (2021)
Esther Heid, William H Green
Machine Learning of Reaction Properties via Learned Representations of the Condensed Graph of Reaction. Journal of chemical information and modeling (2021)
Philipp Honegger, Viviane Overbeck, Anne Strate, Andreas Appelhagen, Marion Sappl, Esther Heid, Christian Schröder, Ralf Ludwig, Othmar Steinhauser
Understanding the Nature of Nuclear Magnetic Resonance Relaxation by Means of Fast-Field-Cycling Relaxometry and Molecular Dynamics Simulations-The Validity of Relaxation Models. The journal of physical chemistry letters 11 (6) (2020)
Yanfei Guan, Connor W Coley, Haoyang Wu, Duminda Ranasinghe, Esther Heid, Thomas J Struble, Lagnajit Pattanaik, William H Green, Klavs F Jensen
Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors. Chemical science 12 (6) (2020)
Philipp Honegger, Esther Heid, Stella Schmode, Christian Schröder, Othmar Steinhauser
Changes in protein hydration dynamics by encapsulation or crowding of ubiquitin: strong correlation between time-dependent Stokes shift and intermolecular nuclear Overhauser effect. RSC advances 9 (63) (2019)
Esther Heid, Markus Fleck, Payal Chatterjee, Christian Schröder, Alexander D MacKerell
Toward Prediction of Electrostatic Parameters for Force Fields That Explicitly Treat Electronic Polarization. Journal of chemical theory and computation 15 (4) (2019)
Esther Heid, Moritz Heindl, Patricia Dienstl, Christian Schröder
Additive polarizabilities of halides in ionic liquids and organic solvents. The Journal of chemical physics 149 (4) (2018)
Esther Heid, Borja Docampo-Álvarez, Luis Miguel Varela, Konstantin Prosenz, Othmar Steinhauser, Christian Schröder
Langevin behavior of the dielectric decrement in ionic liquid water mixtures. Physical chemistry chemical physics : PCCP 20 (22) (2018)
Esther Heid, Christian Schröder
Effect of a Tertiary Butyl Group on Polar Solvation Dynamics in Aqueous Solution: A Computational Approach. The journal of physical chemistry. B 121 (41) (2017)