2 papers
cond-mat.mtrl-sci2026
Sustainability-Aware Discovery of Dual-Atom Hydrogen Evolution Catalysts via a Unified Machine Learning Framework for Activity and Carbon Cost
Yanmei Zang, Hyun Gyu Park, Gi Beom Sim +8
Catalyst discovery for green hydrogen has optimized activity alone, deferring economic and environmental costs to stages where they disqualify otherwise promising candidates. Here…
cond-mat.mtrl-sci2024
A Bayesian Committee Machine Potential for Organic Nitrogen Compounds
Hyun Gyu Park, Soohaeng Yoo Willow, D. ChangMo Yang +1
Large-scale computer simulations of chemical atoms are used in a wide range of applications, including batteries, drugs, and more. However, there is a problem with efficiency as it…