Chong, Sanggyu; Bigi, Filippo; Grasselli, Federico; Loche, Philip; Kellner, Matthias; Ceriotti, Michele
Prediction rigidities for data-driven chemistry
Faraday Discussions
2025
256
322-344

Loche, Philip; Kanduč, Matej; Schneck, Emanuel; Netz, Roland R.
Water cavitation results from the kinetic competition of bulk, surface, and surface-defect nucleation events
Physics of Fluids
2025
37
2

Loche, Philip; Huguenin-Dumittan, Kevin K.; Honarmand, Melika; Xu, Qianjun; Rumiantsev, Egor; How, Wei Bin; Langer, Marcel F.; Ceriotti, Michele
Fast and flexible long-range models for atomistic machine learning
The Journal of Chemical Physics
2025
162
14

Becker, Maximilian R.; Netz, Roland R.; Loche, Philip; Bonthuis, Douwe Jan; Mouhanna, Dominique; Berthoumieux, Hélène
Dielectric Properties of Aqueous Electrolytes at the Nanoscale
Physical Review Letters
2025
134
15

Rumiantsev, Egor; Langer, Marcel F.; Sodjargal, Tulga-Erdene; Ceriotti, Michele; Loche, Philip
Learning Long-Range Representations with Equivariant Messages
arXiv:2507.19382
2025

Mazitov, Arslan; Bigi, Filippo; Kellner, Matthias; Pegolo, Paolo; Tisi, Davide; Fraux, Guillaume; Pozdnyakov, Sergey; Loche, Philip; Ceriotti, Michele
PET-MAD as a lightweight universal interatomic potential for advanced materials modeling
Nature Communications
2025
16
1

Stärk, Philipp; Stooß, Henrik; Loche, Philip; Bonthuis, Douwe Jan; Netz, Roland R.; Schlaich, Alexander
Static Dielectric Permittivity Profiles and Coarse-graining Approaches for Water in Graphene Slit Pores
arXiv:2512.07548
2025

Goscinski, Alexander; Jorgensen, Christian A.; Principe, Victor Paul; Fraux, Guillaume; Kliavinek, Sergei; Helfrecht, Benjamin Aaron; Vasavada, Rhushil; Loche, Philip; Ceriotti, Michele; Cersonsky, Rose Kathleen
scikit-matter : A Suite of Generalisable Machine Learning Methods Born out of Chemistry and Materials Science
Open Research Europe
2025
3
81

Zhang, Yuhao; Vaara, Maija; Alesafar, Azin; Nguyen, Duc Bach; Silva, Pedro; Koskelo, Laura; Ristolainen, Jussi; Stosiek, Matthias; Löfgren, Joakim; Vapaavuori, Jaana; Rinke, Patrick
Data-efficient optimization of thermally-activated polymer actuators through machine learning
Materials & Design
2025
253
113908

Henkel, Pascal; Li, Jingrui; Rinke, Patrick
Design rules for optimizing quaternary mixed-metal chalcohalides
Physical Review Materials
2025
9
11