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Silvan Käser
Silvan Käser
Postdoctoral Fellow, Roche
Adresă de e-mail confirmată pe roche.com
Titlu
Citat de
Citat de
Anul
Neural network potentials for chemistry: concepts, applications and prospects
S Käser, LI Vazquez-Salazar, M Meuwly, K Töpfer
Digital Discovery 2 (1), 28-58, 2023
782023
High-dimensional potential energy surfaces for molecular simulations: from empiricism to machine learning
OT Unke, D Koner, S Patra, S Käser, M Meuwly
Machine Learning: Science and Technology 1 (1), 013001, 2020
742020
Reactive Dynamics and Spectroscopy of Hydrogen Transfer from Neural Network-Based Reactive Potential Energy Surfaces
S Käser, O Unke, M Meuwly
New Journal of Physics 22 (5), 055002, 2020
572020
Transfer learning to CCSD (T): Accurate anharmonic frequencies from machine learning models
S Käser, ED Boittier, M Upadhyay, M Meuwly
Journal of Chemical Theory and Computation 17 (6), 3687-3699, 2021
392021
Optimized graphene electrodes for contacting graphene nanoribbons
O Braun, J Overbeck, M El Abbassi, S Käser, R Furrer, A Olziersky, ...
Carbon 184, 331-339, 2021
382021
Machine Learning Models of Vibrating H2CO: Comparing Reproducing Kernels, FCHL, and PhysNet
S Käser, D Koner, AS Christensen, OA von Lilienfeld, M Meuwly
The Journal of Physical Chemistry A 124 (42), 8853-8865, 2020
322020
Isomerization and decomposition reactions of acetaldehyde relevant to atmospheric processes from dynamics simulations on neural network-based potential energy surfaces
S Käser, OT Unke, M Meuwly
The Journal of chemical physics 152 (21), 2020
312020
Transfer learned potential energy surfaces: accurate anharmonic vibrational dynamics and dissociation energies for the formic acid monomer and dimer
S Käser, M Meuwly
Physical Chemistry Chemical Physics 24 (9), 5269-5281, 2022
302022
Transfer learning for affordable and high-quality tunneling splittings from instanton calculations
S Käser, JO Richardson, M Meuwly
Journal of Chemical Theory and Computation 18 (11), 6840-6850, 2022
252022
The first HyDRA challenge for computational vibrational spectroscopy
TL Fischer, M Bödecker, SM Schweer, J Dupont, V Lepère, ...
Physical Chemistry Chemical Physics 25 (33), 22089-22102, 2023
202023
Double proton transfer in hydrated formic acid dimer: Interplay of spatial symmetry and solvent-generated force on reactivity
K Töpfer, S Käser, M Meuwly
Physical Chemistry Chemical Physics 24 (22), 13869-13882, 2022
202022
CHARMM at 45: Enhancements in accessibility, functionality, and speed
W Hwang, SL Austin, A Blondel, ED Boittier, S Boresch, M Buck, ...
The Journal of Physical Chemistry B 128 (41), 9976-10042, 2024
192024
Machine learning for observables: Reactant to product state distributions for atom–diatom collisions
J Arnold, D Koner, S Käser, N Singh, RJ Bemish, M Meuwly
The Journal of Physical Chemistry A 124 (35), 7177-7190, 2020
172020
PhysNet meets CHARMM: A framework for routine machine learning/molecular mechanics simulations
K Song, S Käser, K Töpfer, LI Vazquez-Salazar, M Meuwly
The Journal of Chemical Physics 159 (2), 2023
132023
Transfer-learned potential energy surfaces: Toward microsecond-scale molecular dynamics simulations in the gas phase at CCSD (T) quality
S Käser, M Meuwly
The Journal of Chemical Physics 158 (21), 2023
122023
Crash testing machine learning force fields for molecules, materials, and interfaces: model analysis in the TEA Challenge 2023
I Poltavsky, A Charkin-Gorbulin, M Puleva, G Fonseca, I Batatia, ...
Chemical science, 2025
82025
Conformational and state-specific effects in reactions of 2, 3-dibromobutadiene with Coulomb-crystallized calcium ions
A Kilaj, S Käser, J Wang, P Straňák, M Schwilk, L Xu, OA von Lilienfeld, ...
Physical Chemistry Chemical Physics 25 (20), 13933-13945, 2023
62023
Hydration dynamics and IR spectroscopy of 4-fluorophenol
SM Salehi, S Käser, K Töpfer, P Diamantis, R Pfister, P Hamm, ...
Physical Chemistry Chemical Physics 24 (42), 26046-26060, 2022
42022
Outlier-detection for reactive machine learned potential energy surfaces
LI Vazquez-Salazar, S Käser, M Meuwly
npj Computational Materials 11 (1), 33, 2025
22025
Effects of aleatoric and epistemic errors in reference data on the learnability and quality of nn-based potential energy surfaces
S Goswami, S Käser, RJ Bemish, M Meuwly
Artificial Intelligence Chemistry 2 (1), 100033, 2024
22024
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