Publications

Samuel Tovey, Sven Krippendorf, Michael Spannowsky, Konstantin Nikolaou, and Christian Holm. Collective variables of neural networks: empirical time evolution and scaling laws. Machine Learning: Science and Technology, (6)3:035021, IOP Publishing, August 2025. [PUMA: PN3 PN6 PN3A-1 EXC2075] URL

David Beyer, Christian Holm, and Zhen-Gang Wang. Charge Regulation Effects in Weak Polyelectrolyte Complexation. The Journal of Physical Chemistry Letters, 8245–8251, American Chemical Society (ACS), August 2025. [PUMA: PN3-3(II) PN3 EXC2075] URL

Maria Pechlaner, Wilfred F. van Gunsteren, Lorna J. Smith, and Niels Hansen. Molecular Structure Refinement of a ß-Heptapeptide Based on Residual Dipolar Couplings: The Challenge of Extracting Structural Information from Measured RDCs. The Journal of Physical Chemistry B, (129)12:3131–3158, American Chemical Society (ACS), March 2025. [PUMA: EXC2075 PN3 PN3-8 PN3-8(II) inReview] URL

Maximilian Fleck, Samir Darouich, Jürgen Pleiss, Niels Hansen, and Marcelle B. M. Spera. Physics-Informed Multifidelity Gaussian Process: Modeling the Effect of Water and Temperature on the Viscosity of a Deep Eutectic Solvent. Journal of Chemical Information and Modeling, (65)8:3999–4009, American Chemical Society (ACS), April 2025. [PUMA: EXC2075 PN3 PN3-8 PN3-8(II) inReview] URL

Maximilian Fleck, Samir Darouich, Jürgen Pleiss, Niels Hansen, and Marcelle B. M. Spera. Physics-Informed Multifidelity Gaussian Process: Modeling the Effect of Water and Temperature on the Viscosity of a Deep Eutectic Solvent. Journal of Chemical Information and Modeling, (65)8:3999–4009, American Chemical Society (ACS), April 2025. [PUMA: exc2075 myown peerreviewed pn3 pn3-8] URL

Rokas Elijosius, Fabian Zills, Ilyes Batatia, Sam Walton Norwood, Dávid Péter Kovács, Christian Holm, and Gábor Csányi. Zero shot molecular generation via similarity kernels. Nature Communications, (16)1:5991, Jul 1, 2025. [PUMA: PN3 EXC2075 PN3-12] URL

Fabian Zills, Sheena Agarwal, Tiago Goncalves, Srishti Gupta, Edvin Fako, Shuang Han, Imke Mueller, Christian Holm, and Sandip De. MLIPX: Machine Learned Interatomic Potential eXploration. American Chemical Society (ACS), June 2025. [PUMA: PN3 EXC2075 PN3-12] URL

Kerem Bozkurt, Christoph Lohrmann, Felix Weinhardt, Daniel Hanke, Raphael Hopp, Robin Gerlach, Christian Holm, and Holger Class. Intermittent flow paths in biofilms grown in a microfluidic channel. Advances in Water Resources, 105018, Elsevier BV, June 2025. [PUMA: PN3-3 PN3 EXC2075] URL

David Beyer, Christian Holm, and Zhen-Gang Wang. Charge Regulation Effects in Weak Polyelectrolyte Complexation. American Chemical Society (ACS), June 2025. [PUMA: PN3-3(II) PN3 EXC2075] URL

Sanath Keshav, Julius Herb, and Felix Fritzen. Spectral Normalization and Voigt-Reuss net: A universal approach to microstructure-property forecasting with physical guarantee. GAMM Mitteilungen, 2025. [PUMA: EXC2075 PN3 PN3A-2 inReview]

Zarfishan Dilruba, Ardeshir D. Yeganeh, Sofia Kolin, Sadia Noor, Hassan Shatla, Carl Wieland, Bo-Hung Yu, Katrin Gugeler, Anna Zens, Johannes Kästner, Deven P. Estes, Kristyna Pluhackova, Simon Krause, and Sabine Laschat. Linker-cluster cooperativity in confinement of proline-functionalized Zr-based metal–organic frameworks and its effect on the organocatalytic aldol reaction. Inorg. Chem. Front., -, The Royal Society of Chemistry, 2025. [PUMA: A08 crc1333 exc2075 myown pn3 pn3-11 simtech] URL

Christian Pfaendner, Viktoria Korn, Pritom Gogoi, Benjamin Unger, and Kristyna Pluhackova. ART-SM: Boosting Fragment-Based Backmapping by Machine Learning. Journal of Chemical Theory and Computation, (21)8:4151–4166, American Chemical Society (ACS), April 2025. [PUMA: AISA exc2075 myown pn3 pn3-11 pn4 pn6 simtech] URL

David Beyer, Christian Holm, and Zhen-Gang Wang. Charge Regulation Dramatically Enhances Weak Polyelectrolyte Complexation. American Chemical Society (ACS), May 2025. [PUMA: PN3-3(II) PN3 EXC2075] URL

Frank Uhlig, Samuel Tovey, and Christian Holm. Emergence of accurate atomic energies from machine-learned noble-gas potentials. The Journal of Chemical Physics, (162)18AIP Publishing, May 2025. [PUMA: PN3 PN3A-1 EXC2075] URL

Zahra Askarpour, Michele Nottoli, and Benjamin Stamm. Grassmann Extrapolation for Accelerating Geometry Optimization. Journal of Chemical Theory and Computation, (21)4:1643–1651, American Chemical Society (ACS), February 2025. [PUMA: EXC2075 PN3 PN3-14 selected] URL

Zahra Askarpour, Michele Nottoli, and Benjamin Stamm. Grassmann Extrapolation for Accelerating Geometry Optimization. Journal of Chemical Theory and Computation, (21)4:1643–1651, American Chemical Society (ACS), February 2025. [PUMA: PN3 EXC2075 PN3-14 selected] URL

Zahra Askarpour, Michele Nottoli, and Benjamin Stamm. Grassmann Extrapolation for Accelerating Geometry Optimization. Journal of Chemical Theory and Computation, (21)4:1643–1651, American Chemical Society (ACS), February 2025. [PUMA: EXC2075 PN3 PN3-14 curated] URL

Samuel Tovey, Christoph Lohrmann, Tobias Merkt, David Zimmer, Konstantin Nikolaou, Simon Koppenhöfer, Anna Bushmakina, Jonas Scheunemann, and Christian Holm. SwarmRL: building the future of smart active systems. The European Physical Journal E, (48)4:16, Apr 7, 2025. [PUMA: PN3 PN3A-1 EXC2075] URL

Maximilian Fleck, Rei Katsuta, Timm Esper, Niels Hansen, and Joachim Gross. Gaussian Process-Supported Optimization of the Transferable Anisotropic Mie Potential Force Field for Primary Alkylamines misc. Industrial & Engineering Chemistry Research, (64)11:6170–6179, American Chemical Society (ACS), March 2025. [PUMA: EXC2075 PN3 PN3-8 PN3-8(II) selected] URL

Maximilian Fleck, Rei Katsuta, Timm Esper, Niels Hansen, and Joachim Gross. Gaussian Process-Supported Optimization of the Transferable Anisotropic Mie Potential Force Field for Primary Alkylamines misc. Industrial & Engineering Chemistry Research, (64)11:6170–6179, American Chemical Society (ACS), March 2025. [PUMA: EXC2075 PN3 PN3-8 PN3-8(II) selected] URL