Accurate and scalable exchange-correlation with deep learning

no code implementations • 17 Jun 2025 • Giulia Luise, Chin-wei Huang, Thijs Vogels, Derk P. Kooi, Sebastian Ehlert, Stephanie Lanius, Klaas J. H. Giesbertz, Amir Karton, Deniz Gunceler, Megan Stanley, Wessel P. Bruinsma, Lin Huang, Xinran Wei, José Garrido Torres, Abylay Katbashev, Rodrigo Chavez Zavaleta, Bálint Máté, Sékou-Oumar Kaba, Roberto Sordillo, Yingrong Chen, David B. Williams-Young, Christopher M. Bishop, Jan Hermann, Rianne van den Berg, Paola Gori-Giorgi

Skala achieves chemical accuracy for atomization energies of small molecules while retaining the computational efficiency typical of semi-local DFT.

Computational Efficiency Deep Learning

Bayesian Hierarchical Mixtures of Experts

no code implementations • 19 Oct 2012 • Christopher M. Bishop, Markus Svensen

In this paper we describe a fully Bayesian treatment of the HME model based on variational inference.

Mixture-of-Experts Variational Inference