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
Chemical Physics Reviews
2026
7
1

Bhatia, Nitik;Krejci, Ondrej;Rinke, Patrick
Benchmarking machine-learned interatomic potentials for molecular infrared spectroscopy
arXiv:2605.22367 [physics.chem-ph]
2026

Bedirkhanov, Gusein; Bhatia, Nitik; Krejčí, Ondřej; Rinke, Patrick
Optimization of active learning strategies for infrared spectra prediction in catalysis
ChemRxiv
2026
2026
0817

Grumet, Manuel; Miyagawa, Takeru; Pittet, Olivier; Pegolo, Paolo; Thalmann, Karin S ;Kaiser, Waldemar; Egger, David A
Revealing fast ionic conduction in solid electrolytes through machine learning accelerated Raman calculations
AI for Science
2026
2
1
011001

Budak, Güven; Riedel, Christian; Kamra, Akashdeep; Rinke, Patrick; Back, Christian; Stosiek, Matthias; Dirnberger, Florian
Role of photonic interference in exciton-mediated magneto-optic responses
Physical Review B
2026
114
9

Zhu, Xiangzhou; Rinke, Patrick; Egger, David A.
Predicting temperature-dependent optoelectronic properties of semiconductor defects with equivariant neural networks
npj Computational Materials
2026
12
1

Bigi, Filippo; Abbott, Joseph W.; Loche, Philip; Mazitov, Arslan; Tisi, Davide; Langer, Marcel F.; Goscinski, Alexander; Pegolo, Paolo; Chong, Sanggyu; Goswami, Rohit; Febrer, Pol; Chorna, Sofiia; Kellner, Matthias; Ceriotti, Michele; Fraux, Guillaume
metatensor and metatomic : Foundational libraries for interoperable atomistic machine learning
The Journal of Chemical Physics
2026
164
6

Malosso, Cesare; Bigi, Filippo; Pegolo, Paolo; Abbott, Joseph W.; Loche, Philip; Rossi, Mariana; Ceriotti, Michele; Mazitov, Arslan
High-quality, high-information datasets for universal atomistic machine learning
eprint arXiv:2603.02089
2026

Stärk, Philipp; Stooß, Henrik; Langer, Marcel F.; Rumiantsev, Egor; Schlaich, Alexander; Ceriotti, Michele; Loche, Philip
Simultaneous Learning of Static and Dynamic Charges
arXiv preprint arXiv:2601.03656
2026

Zendehroud, Sina; Kleinjung, Ole; Loche, Philip; Bocquet, Lydéric; Netz, Roland R.; Ipocoana, Erica; Peschka, Dirk; Thomas, Marita
Combined effects of evaporation, sedimentation and solute crystallization on the dynamics of aerosol size distributions on multiple length and time scales
eprint arXiv:2601.05876
2026