2 papers
cs.LG2026
A green solvent screening tool for emerging materials via uncertainty aware, transformer enhanced transfer learning
Ioannis Kouroudis, Simon Ternes, Zhaosu Gu +5
Accurate prediction of solubility remains a central challenge across materials science and sustainable chemistry. In particular due to emerging technologies like organic and hybrid…
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…