#jchemphys — Public Fediverse posts
Live and recent posts from across the Fediverse tagged #jchemphys, aggregated by home.social.
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#RobSelects paper of the week #JChemPhys: Automatically adapting minimal basis set parameters based on the local electronic environment #compchem https://doi.org/10.1063/5.0172373
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#RobSelects paper of the week #JChemPhys: Automatically adapting minimal basis set parameters based on the local electronic environment #compchem https://doi.org/10.1063/5.0172373
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Good #machinelearning starts with good features, but what makes features *good*? Courtesy of Filippo, Kevin, @michele_ceriotti and David Mano, an analysis focused on the concept of smoothness, just out on 📰 #JChemPhys https://aip.scitation.org/doi/10.1063/5.0124363
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Good #machinelearning starts with good features, but what makes features *good*? Courtesy of Filippo, Kevin, @michele_ceriotti and David Mano, an analysis focused on the concept of smoothness, just out on 📰 #JChemPhys https://aip.scitation.org/doi/10.1063/5.0124363
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#RobSelects paper of the week #JChemPhys: Systematic investigation of the numerical behavior of density functionals with respect to the total energy evaluated at fixed density to test integration grid requirements. #compchem https://doi.org/10.1063/5.0121187