3 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…
physics.chem-ph2023
Differentiable Modeling and Optimization of Battery Electrolyte Mixtures Using Geometric Deep Learning
Shang Zhu, Bharath Ramsundar, Emil Annevelink +5
Electrolytes play a critical role in designing next-generation battery systems, by allowing efficient ion transfer, preventing charge transfer, and stabilizing electrode-electrolyt…
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…