Search Results for author: Shang Zhu

Found 4 papers, 0 papers with code

Open-Source Fermionic Neural Networks with Ionic Charge Initialization

no code implementations16 Jan 2024 Shai Pranesh, Shang Zhu, Venkat Viswanathan, Bharath Ramsundar

Finding accurate solutions to the electronic Schr\"odinger equation plays an important role in discovering important molecular and material energies and characteristics.

Variational Monte Carlo

Differentiable Modeling and Optimization of Battery Electrolyte Mixtures Using Geometric Deep Learning

no code implementations3 Oct 2023 Shang Zhu, Bharath Ramsundar, Emil Annevelink, Hongyi Lin, Adarsh Dave, Pin-Wen Guan, Kevin Gering, Venkatasubramanian Viswanathan

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

no code implementations27 Sep 2023 Advika Vidhyadhiraja, Arun Pa Thiagarajan, Shang Zhu, Venkat Viswanathan, Bharath Ramsundar

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.

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