Esther Heid - Publications, H-index & Citations

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Esther Heid

Technische Universitat Wien

21H-index

102Paper Count

1.7KCitation Count

Published Papers 29

Publication Date

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

Journal of Chemical Information and Modeling

IF5.3

2026-02-01

PREAI

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

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GoFlow: Efficient Transition State Geometry Prediction with Flow Matching and E(3)-Equivariant Neural Networks

Digital Discovery

IF5.6

2025-10-22

OAAI

Leonard Galustian; Konstantin Mark; Johannes Karwounopoulos; Maximilian P.-P. Kovar; Esther Heid

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Graph-based prediction of reaction barrier heights with on-the-fly prediction of transition states

Digital Discovery

IF5.6

2025-09-19

OAAI

Johannes Karwounopoulos; Jasper De Landsheere; Leonard Galustian; Tobias Jechtl; Esther Heid

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A comprehensive approach to incorporating intermolecular dispersion into the openCOSMO-RS model. Part 2: Atomic polarizabilities

Chemical Engineering Science

IF4.3

2025-07-09

OAAI

Daria Grigorash; Simon Müller; Esther Heid; Frank Neese; Dimitrios G. Liakos; Christoph Riplinger; Miquel Garcia-Ratés; Patrice Paricaud; Erling H. Stenby; Irina Smirnova; Wei Yan

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LoGAN: local generative adversarial network for novel structure prediction

MACHINE LEARNING-SCIENCE AND TECHNOLOGY

IF4.6

2024-09-23

OAAI

Kovacs, Peter; Heid, Esther; Landsheere, Jasper De; Madsen, Georg K. H.

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Spatially Resolved Uncertainties for Machine Learning Potentials

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2024-08-07

OAAI

Heid, Esther; Schoerghuber, Johannes; Wanzenboeck, Ralf; Madsen, Georg K. H.

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Exploring inhomogeneous surfaces: Ti-rich SrTiO3(110) reconstructions via active learning

DIGITAL DISCOVERY

IF5.6

2024-01-01

OAAI

Wanzenboeck, Ralf; Heid, Esther; Riva, Michele; Franceschi, Giada; Imre, Alexander M.; Carrete, Jesus; Diebold, Ulrike; Madsen, Georg K. H.

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Chemprop: A Machine Learning Package for Chemical Property Prediction

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2023-12-26

112

OAAI

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

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Characterizing Uncertainty in Machine Learning for Chemistry

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2023-06-20

OAAI

Heid, Esther; McGill, Charles J.; Vermeire, Florence H.; Green, William H.

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Deep ensembles vs committees for uncertainty estimation in neural-network force fields: Comparison and application to active learning

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2023-05-22

OAAI

Carrete, Jesus; Montes-Campos, Hadrian; Wanzenboeck, Ralf; Heid, Esther; Madsen, Georg K. H.

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EnzymeMap: curation, validation and data-driven prediction of enzymatic reactions

CHEMICAL SCIENCE

IF7.4

2023-01-01

OAAI

Heid, Esther; Probst, Daniel; Green, William H.; Madsen, Georg K. H.

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Machine-Learning-Guided Discovery of Electrochemical Reactions

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IF15.6

2022-12-02

OAAI

Zahrt, Andrew F.; Mo, Yiming; Nandiwale, Kakasaheb Y.; Shprints, Ron; Heid, Esther; Jensen, Klavs F.

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

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2022-03-10

OAAI

Bolcato, Giovanni; Heid, Esther; Bostrom, Jonas

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Collectivity in ionic liquids: a temperature dependent, polarizable molecular dynamics study

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

IF2.9

2022-01-01

OAAI

Szabadi, Andras; Honegger, Philipp; Schofbeck, Flora; Sappl, Marion; Heid, Esther; Steinhauser, Othmar; Schroder, Christian

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CHEMICAL SCIENCE

IF7.4

2022-01-01

OAAI

Sankaranarayanan, Karthik; Heid, Esther; Coley, Connor W.; Verma, Deeptak; Green, William H.; Jensen, Klavs F.

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

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2021-12-23

OAAI

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

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

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2021-11-04

OAAI

Heid, Esther; Green, William H.

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

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2021-09-29

OAAI

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

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Solvation of anthraquinone and TEMPO redox-active species in acetonitrile using a polarizable force field

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2021-08-18

PREAI

Berthin, Roxanne; Serva, Alessandra; Reeves, Kyle G.; Heid, Esther; Schroder, Christian; Salanne, Mathieu

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Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors

CHEMICAL SCIENCE

IF7.4

2021-01-01

OAAI

Guan, Yanfei; Coley, Connor W.; Wu, Haoyang; Ranasinghe, Duminda; Heid, Esther; Struble, Thomas J.; Pattanaik, Lagnajit; Green, William H.; Jensen, Klavs F.

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Research Directions