3 papers
cs.AI2026
RaspAssistant as an Agentic Framework for Automating Adsorption Simulation Research in Porous Materials
Marko Petković, Susanne Gooijer, José Manuel Vicent-Luna +2
Porous-material adsorption studies require coordinated structure preparation, force-field selection, simulation, validation, and interpretation, making end-to-end automation diffic…
cond-mat.mtrl-sci2026
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…
cond-mat.mtrl-sci2025
Symmetry-Informed Graph Neural Networks for Carbon Dioxide Isotherm and Adsorption Prediction in Aluminum-Substituted Zeolites
Marko Petković, José-Manuel Vicent Luna, El\=ıza Beate Dinne +2
Accurately predicting adsorption properties in nanoporous materials using Deep Learning models remains a challenging task. This challenge becomes even more pronounced when attempti…