247 citations · 318 across the 7 of their papers we have counts for
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Joint Optimization of Neural Autoregressors via Scoring rules
Jonas Landsgesell
Non-parametric distributional regression has achieved significant milestones in recent years. Among these, the Tabular Prior-Data Fitted Network (TabPFN) has demonstrated state-of-…
Cell Model Approaches for Predicting the Swelling and Mechanical Properties of Polyelectrolyte Gels
Jonas Landsgesell, Christian Holm
We present two successive mean-field approximations for describing the mechanical properties and the swelling equilibrium of polyelectrolyte gels in contact with a salt solution. T…
Modeling Gel Swelling Equilibrium in Mean-Field: From explicit Models to Poisson-Boltzmann
Jonas Landsgesell, David Sean, Patrick Kreissl +2
We develop a double mean-field theory for charged macrogels immersed in electrolyte solutions in the spirit of the cell model approach. We first demonstrate that the equilibrium sa…
ESPResSo 4.0 -- An Extensible Software Package for Simulating Soft Matter Systems
Florian Weik, Rudolf Weeber, Kai Szuttor +7
ESPResSo 4.0 is an extensible simulation package for research on soft matter. This versatile molecular dynamics program was originally developed for coarse-grained simulations of c…
Simulation of weak polyelectrolytes: A comparison between the constant pH and the reaction ensemble method
Jonas Landsgesell, Jens Smiatek, Christian Holm
The reaction ensemble and the constant pH method are well-known chemical equilibrium approaches to simulate protonation and deprotonation reactions in classical molecular dynamics…