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physics.chem-ph2025★ 1 cited
Are neural scaling laws leading quantum chemistry astray?
Siwoo Lee, Adji Bousso Dieng
Neural scaling laws are driving the machine learning community toward training ever-larger foundation models across domains, assuring high accuracy and transferable representations…
physics.chem-ph2025
MuAPBEK: An Improved Analytical Kinetic Energy Density Functional for Quantum Chemistry
Siwoo Lee, Adji Bousso Dieng
Orbital-free density functional theory (OFDFT) offers a true realization of the Hohenberg-Kohn theorems, enabling full quantum-mechanical studies of electronic systems based solely…