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cs.LG2026
PYTHIA, a transferable machine learning framework for simultaneous defect and adsorption site optimization
Ioannis Kouroudis, Zhaosu Gu, Poonam +2
Machine learning has permeated material optimization, providing high value. Nevertheless, its re- liance on a high number of samples limits its applicability to relatively explored…
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…