2 papers
cs.LG2024
Open-Source Fermionic Neural Networks with Ionic Charge Initialization
Shai Pranesh, Shang Zhu, Venkat Viswanathan +1
Finding accurate solutions to the electronic Schrödinger equation plays an important role in discovering important molecular and material energies and characteristics. Consequently…
cs.LG2023
Open Source Infrastructure for Differentiable Density Functional Theory
Advika Vidhyadhiraja, Arun Pa Thiagarajan, Shang Zhu +2
Learning exchange correlation functionals, used in quantum chemistry calculations, from data has become increasingly important in recent years, but training such a functional requi…