2 papers
physics.chem-ph2024
AUGUR, A flexible and efficient optimization algorithm for identification of optimal adsorption sites
Ioannis Kouroudis, Poonam, Neel Misciaci +4
In this paper, we propose a novel flexible optimization pipeline for determining the optimal adsorption sites, named AUGUR (Aware of Uncertainty Graph Unit Regression). Our model c…
cond-mat.mtrl-sci2020
Global property prediction: A benchmark study on open source, perovskite-like datasets
Felix Mayr, Alessio Gagliardi
Screening combinatorial space for novel materials - such as perovskite-like ones for photovoltaics - has resulted in a high amount of simulated high-troughput data and analysis the…