research
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09/12/2023
Band-gap regression with architecture-optimized message-passing neural networks
Graph-based neural networks and, specifically, message-passing neural ne...
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03/26/2023
Extrapolation to complete basis-set limit in density-functional theory by quantile random-forest models
The numerical precision of density-functional-theory (DFT) calculations ...
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12/09/2019
High Performance Solution of Skew-symmetric Eigenvalue Problems with Applications in Solving the Bethe-Salpeter Eigenvalue Problem
We present a high-performance solver for dense skew-symmetric matrix eig...
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06/21/2019