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Grand Canonical AdResS
Data related to https://doi.org/10.1063/5.0243895 -
Data for: Finite-size scaling and thermodynamics of model supercooled...
Data for: Finite-size scaling and thermodynamics of model supercooled liquids: long-range concentration fluctuations and the role of attractive interactions Available here:... -
Publication (arXiv version): Polymer Knots in Thin Films: Thickness...
Polymer Knots in Thin Films: Thickness Dependence, Local Effects, and Stiffness -
Publication: Viscosity of flexible and semiflexible ring melts: Molecular...
Viscosity of flexible and semiflexible ring melts: Molecular origins and flow-induced segregation -
Publication: Influence of topology on rheological properties of polymer ring melts
Influence of topology on rheological properties of polymer ring melts -
Publication: Effect of simple shear on knotted polymer coils and globules
Effect of simple shear on knotted polymer coils and globules -
Publication: Knots in polymer molecules under Poiseuille flow
Knots in polymer molecules under Poiseuille flow -
Publication: Can polymer helicity affect topological chirality of polymer knots?
Can polymer helicity affect topological chirality of polymer knots? -
Publication: Can dynamic helical polymers be reduced to linear chains of spins?
Can dynamic helical polymers be reduced to linear chains of spins? Non-local effects from polymer self-avoidance -
Data for the paper "Chemical potentials of hydrogen-bonded aqueous mixtures...
In this folder, you can find the raw data reported in: https://doi.org/10.1063/5.0326808 -
Data for the paper "A kinetic model to simulate charge flow through an...
This repository contains the data and scripts necessary to reproduce the results presented in the manuscript "A kinetic model to simulate charge flow through an electro-chemical... -
Tensor Channel Equivariant Graph Neural Networks for Molecular...
This paper improves uponn the previous paper published at the NeurIPS '25 ML4PhysicalScience-Workshop by using overcomplete generating sets rather than a basis to represent... -
Discretizing Group-Convolutional Neural Networks for 3D Geometry in Feature...
A paper that describes how to speed-up deep learning on 3D point clouds with (G-)CNNs by compressing its linear representation layers by a local partial symmetry analysis. -
General Nonlinearities in SO(2)-Equivariant Networks (Paper)
Handling general nonlinearities in group-convolutional networks with SO(2)-invariance. -
Graph Neural Networks with Local Frames (Paper)
The paper describes a graph neural network architecture that uses local frames to predict local geometric properties.. -
ICML25 ARC-AGI Challange Paper
The paper describes the techniques used in the competition for the ARC (Version 1) challenge, which the authors won in 2024. -
Local-density-dependent potentials for conjugated organic molecules
Processed (=secondary) data for figures contained in both manuscripts. -
Molecular Structure and Dynamics in Wet Gecko β-Keratin
Coarse-grained molecular dynamics simulation of Gecko keratin interacting with a solid substrate under various wet and dry conditions, pull-off forces, dry adhesion. -
Water Uptake by Gecko β-Keratin
Grand-canonical atomistic simulation of the water uptake by gecko β-keratin at different relative humidities, influence of water content on its volume swelling and elasticity. -
Continuum–Particle Coupling for Polymer Simulations
Development of a new scheme for concurrent coupling of molecular dynamics and finite element simulations. Application to large-scale deformation of polymer glasses.