Johannes Karwounopoulos

5PUBLICATIONS
10CO-AUTHORS
Chemical and thermal processes in energy and combustionComputational chemistryProcess control and simulationMicroelectromechanical systems (MEMS)Programming languages
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Publications (5)

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

|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

|Jan 03, 2025
Evaluation of Machine Learning/Molecular Mechanics End-State Corrections with Mechanical Embedding to Calculate Relative Protein-Ligand Binding Free Energies.

Johannes Karwounopoulos, Mateusz Bieniek, Zhiyi Wu

|Aug 24, 2023
Calculations of Absolute Solvation Free Energies with Transformato─Application to the FreeSolv Database Using the CGenFF Force Field.

Johannes Karwounopoulos, Åsmund Kaupang, Marcus Wieder

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Frequent Collaborators

3 joint publications

Esther Heid

2 joint publications

Jasper De Landsheere

1 joint publications

Åsmund Kaupang

1 joint publications

Marcus Wieder