2 citations · 3 across the 3 of their papers we have counts for
3 papers
Towards Fully Automated Molecular Simulations: Multi-Agent Framework for Simulation Setup and Force Field Extraction
Marko Petković, Vlado Menkovski, Sofía 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…
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…
Graph Neural Networks for Carbon Dioxide Adsorption Prediction in Aluminium-Exchanged Zeolites
Marko Petković, José Manuel Vicent-Luna, Vlado Menkovski +1
The ability to efficiently predict adsorption properties of zeolites can be of large benefit in accelerating the design process of novel materials. The existing configuration space…