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Aachen authors

Patent citations

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h-index (all)

Aachen papers per year

Papers 17

Gibbs–Duhem-informed neural networks for binary activity coefficient prediction
2023 Digital Discovery article Engineering Phase Equilibria and Thermodynamics Open access

Jan G. Rittig, Kobi Felton, Alexei A. Lapkin, Alexander Mitsos

60

citations
Atomate2: modular workflows for materials science
2025 Digital Discovery article Materials Science Machine Learning in Materials Science Open access

Alex M. Ganose, Hrushikesh P. Sahasrabuddhe, Mark Asta, Tathagata Biswas, Alexander Bonkowski, Joana Bustamante, +48 more

43

citations
Models Matter: the impact of single-step retrosynthesis on synthesis planning
2024 Digital Discovery article Computer Science Computational Drug Discovery Methods Open access

Paula Torren-Peraire, Alan Kai Hassen, Samuel Genheden, Jonas Verhoeven, Djork-Arné Clevert, Mike Preuß, +1 more

36

citations
Discovery of lead quinone cathode materials for Li-ion batteries
2023 Digital Discovery article Engineering Advancements in Battery Materials Open access

Xuan Zhou, Abhishek Khetan, Jie Zheng, Mark Huijben, René A. J. Janssen, Süleyman Er

14

citations
MolBar: a molecular identifier for inorganic and organic molecules with full support of stereoisomerism
2024 Digital Discovery article Chemistry Chemistry and Stereochemistry Studies Open access cited by 2 patents

Nils van Staalduinen, Christoph Bannwarth

14

citations
Large language models for knowledge graph extraction from tables in materials science
2025 Digital Discovery article Materials Science Machine Learning in Materials Science Open access

Max Dreger, Kourosh Malek, Michael Hermann Eikerling

12

citations
GraphXForm: graph transformer for computer-aided molecular design
2025 Digital Discovery article Computer Science Computational Drug Discovery Methods Open access

Jonathan Pirnay, Jan G. Rittig, Alexander Wolf, Martin Grohe, Alexander Mitsos, Dominik G. Grimm

9

citations
MaskTerial: a foundation model for automated 2D material flake detection
2025 Digital Discovery article Computer Science Advanced Neural Network Applications Open access

Jan-Lucas Uslu, Alexander Hermans, Bernd Beschoten, Bastian Leibe, Lutz Waldecker, Christoph Stampfer

5

citations
Advancing vanadium redox flow battery analysis: a deep learning approach for high-throughput 3D visualization and bubble quantification
2025 Digital Discovery article Engineering Advanced battery technologies research Open access

André Colliard-Granero, Kangjun Duan, Roswitha Zeis, Michael Hermann Eikerling, Kourosh Malek, Mohammad J. Eslamibidgoli

3

citations
A symmetry-preserving and transferable representation for learning the Kohn–Sham density matrix
2026 Digital Discovery article Materials Science Machine Learning in Materials Science Open access

Liwei Zhang, Patrizia Mazzeo, Michele Nottoli, Edoardo Cignoni, Lorenzo Cupellini, Benjamin Stamm

1

citations
Synthesis planning in reaction space: a study on success, robustness and diversity
2026 Digital Discovery article Computer Science Computational Drug Discovery Methods Open access

Alan Kai Hassen, Helen Lai, Samuel Genheden, Mike Preuss, Djork-Arné Clevert

1

citations
Correction: Atomate2: modular workflows for materials science
2025 Digital Discovery erratum Materials Science Machine Learning in Materials Science Open access

Alex M. Ganose, Hrushikesh P. Sahasrabuddhe, Mark Asta, Tathagata Biswas, Alexander Bonkowski, Joana Bustamante, +48 more

0

citations
MaskTerial: a foundation model for automated 2D material flake detection
2025 Digital Discovery article Engineering Industrial Vision Systems and Defect Detection Open access

0

citations
Advancing vanadium redox flow battery analysis: a deep learning approach for high-throughput 3D visualization and bubble quantification
2025 Digital Discovery article Engineering Advanced battery technologies research Open access

André Colliard-Granero, Kangjun Duan, Roswitha Zeis, M. Eikerling, Kourosh Malek, Mohammad J. Eslamibidgoli

0

citations
How digital is chemical research? insights from the second NFDI4Chem community survey on research data and FAIR workflows
2026 Digital Discovery article Computer Science Research Data Management Practices Open access

Jochen Ortmeyer, Vitali Sidorin, Daniela Hausen, Ann-Christin Andres, John D. Jolliffe, Theo Bender, +7 more

0

citations
Towards sustainable exploration of chemical spaces with machine learning
2026 Digital Discovery article Materials Science Machine Learning in Materials Science Open access

Leonardo Rafael Medrano Sandonas, David Balcells, Tom Barnowsky, Anton S. Bochkarev, Jacqueline Cole, Volker L. Deringer, +18 more

0

citations
Molecular docking versus co-folding for protein–peptide pose prediction: effects of protein flexibility and training set overlap
2026 Digital Discovery article Computer Science Computational Drug Discovery Methods Open access

Mark Fonteyne, Nada Badr, Peter J.K. Kuppen, Alexander Vahrmeijer, Gerard J. P. van Westen, Willem Jespers

0

citations

17 results

Most active Aachen authors

Michael Hermann Eikerling 11,703 citations overall
2 papers
Alexander Mitsos 10,876 citations overall
2 papers
Mike Preuß 8,407 citations overall
2 papers
Jan G. Rittig 770 citations overall
2 papers
Alexander Bonkowski 243 citations overall
2 papers
Alan Kai Hassen 154 citations overall
2 papers
Bastian Leibe 29,917 citations overall
1 paper
Gianaurelio Cuniberti 24,863 citations overall
1 paper
Alexander L. Vahrmeijer 20,366 citations overall
1 paper
Christoph Bannwarth 19,911 citations overall
1 paper
Christoph Stampfer 17,108 citations overall
1 paper
Peter J.K. Kuppen 15,796 citations overall
1 paper
Martin Grohe 12,906 citations overall
1 paper
Bernd Beschoten 9,521 citations overall
1 paper
Gerard J. P. van Westen 6,624 citations overall
1 paper

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Aachen papers per year

Papers 17

Most active Aachen authors

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