Esther Heid

27PUBLICATIONS
49CO-AUTHORS
Evolutionary computationChemical and thermal processes in energy and combustionComputational chemistryProcess control and simulationComputational methods in fluid flow, heat and mass transfer (incl. computational fluid dynamics)
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Publications (27)

|Oct 23, 2026
GRACE-OFF: A Machine-Learned Interatomic Potential for Organic Liquids Using the GRACE Architecture.

|Sep 22, 2026
moTSart: accelerating automated transition state search with generative models in a low-data regime.

|Feb 24, 2026
ChemTorch: A Deep Learning Framework for Benchmarking and Developing Chemical Reaction Property Prediction Models.

Jasper De Landsheere, Anton Zamyatin, Johannes Karwounopoulos

|Nov 05, 2025
GoFlow: efficient transition state geometry prediction with flow matching and E(3)-equivariant neural networks.

Leonard Galustian, Konstantin Mark, Johannes Karwounopoulos

|Sep 29, 2025
Graph-based prediction of reaction barrier heights with on-the-fly prediction of transition states.

Johannes Karwounopoulos, Jasper De Landsheere, Leonard Galustian

|Sep 08, 2025
The density isobar of water: A comparative study of vdW-DF-cx and RPBE-D3.

Nina Bučková, Nico Unglert, Johannes Schörghuber

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Frequent Collaborators

8 joint publications

William H Green

7 joint publications

Christian Schröder

6 joint publications

Georg K H Madsen

4 joint publications

Johannes Karwounopoulos