TS-071267 — The Need Modeling solvent effects on catalytic surfaces is critical for designing industrial processes like biomass conversion, fuel synthesis, and electrocatalysis. Traditional multiscale simulations combining density functional theory (DFT) and molecular dynamics (MD) offer accuracy but are comp…

TS-069523 — The Need In many scientific and industrial fields, there is a critical need for interpretable and accurate models that can be derived from complex datasets. Traditional machine learning methods often produce black-box models that lack transparency and interpretability, making it difficult to unders…