14 papers
A Dataset of Equilibrium State Configurations of Adsorption in Zeolites
Marko Petković, Rachna Ramesh, Vlado Menkovski +1
Zeolites are crystalline nanoporous materials widely used in adsorption, separation, and catalytic processes. Molecular simulations are commonly used to predict adsorption properti…
BubbleSH: A Dataset of Rising Bubbles with Deformable Interfaces
Rachna Ramesh, Kiet Bennema ten Brinke, Douwe Orij +2
Bubbly flows exhibit complex multiscale dynamics, with deformable bubbles interacting through the surrounding liquid and giving rise to strongly coupled kinematic and morphological…
Equivariant Flow Matching for Symmetry-Breaking Bifurcation Problems
Fleur Hendriks, OndÅej RokoÅ¡, Martin DoÅ¡káŠ+2
Bifurcation phenomena in nonlinear dynamical systems often lead to multiple coexisting stable solutions, particularly in the presence of symmetry breaking. Deterministic machine le…
STFlow: Data-Coupled Flow Matching for Geometric Trajectory Simulation
Kiet Bennema ten Brinke, Koen Minartz, Vlado Menkovski
Simulating trajectories of dynamical systems is a fundamental problem in a wide range of fields such as molecular dynamics, biochemistry, and pedestrian dynamics. Machine learning…
Wallpaper Group-Based Mechanical Metamaterials: Dataset Including Mechanical Responses
Fleur Hendriks, Vlado Menkovski, Martin DoškáŠ+3
Mechanical metamaterials often exhibit pattern transformations through instabilities, enabling applications in, e.g., soft robotics, sound reduction, and biomedicine. These transfo…
Towards Fully Automated Molecular Simulations: Multi-Agent Framework for Simulation Setup and Force Field Extraction
Marko PetkoviÄ, Vlado Menkovski, SofÃa Calero
Automated characterization of porous materials has the potential to accelerate materials discovery, but it remains limited by the complexity of simulation setup and force field sel…