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most citedFoundation Models for Discovery and Exploration in Chemical Space

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cond-mat.mtrl-sci2026

A fully differentiable framework for training proxy Exchange Correlation Functionals for periodic systems

Rakshit Kumar Singh, Aryan Amit Barsainyan, Bharath Ramsundar

Density Functional Theory (DFT) is widely used for first-principles simulations in chemistry and materials science, but its computational cost remains a key limitation for large sy…