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physics.comp-ph2025
Accurate Ab-initio Neural-network Solutions to Large-Scale Electronic Structure Problems
Michael Scherbela, Nicholas Gao, Philipp Grohs +1
We present finite-range embeddings (FiRE), a novel wave function ansatz for accurate large-scale ab-initio electronic structure calculations. Compared to contemporary neural-networ…
physics.comp-ph2021★ 128 cited
GemNet: Universal Directional Graph Neural Networks for Molecules
Johannes Gasteiger, Florian Becker, Stephan Günnemann
Effectively predicting molecular interactions has the potential to accelerate molecular dynamics by multiple orders of magnitude and thus revolutionize chemical simulations. Graph…