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Open-Source Fermionic Neural Networks with Ionic Charge Initialization
Finding accurate solutions to the electronic Schr\"odinger equation plays an important role in discovering important molecular and material energies and characteristics.
Differentiable Modeling and Optimization of Battery Electrolyte Mixtures Using Geometric Deep Learning
Electrolytes play a critical role in designing next-generation battery systems, by allowing efficient ion transfer, preventing charge transfer, and stabilizing electrode-electrolyte interfaces.
Open Source Infrastructure for Differentiable Density Functional Theory
Learning exchange correlation functionals, used in quantum chemistry calculations, from data has become increasingly important in recent years, but training such a functional requires sophisticated software infrastructure.
AutoMat: Accelerated Computational Electrochemical systems Discovery
Large-scale electrification is vital to addressing the climate crisis, but several scientific and technological challenges remain to fully electrify both the chemical industry and transportation.
