Learning relevant contextual variables within Bayesian optimization - Julien Martinelli; Ayush Bharti; Armi Tiihonen; S. T. John; Louis Filstroff; Sabina J. Sloman; Patrick Rinke; Samuel Kaski (Uncertainty in Artificial Intelligence, 15-19 July 2024, Universitat Pompeu Fabra, Barcelona, Spain, 2024)

Active Learning of Molecular Data for Task-Specific Objectives - Kunal Ghosh; Milica Todorovic; Aki Vehtari; Patrick Rinke (CoRR, 2024)

Exploring the Conformers of an Organic Molecule on a Metal Cluster with Bayesian Optimization - Lincan Fang; Xiaomi Guo; Milica Todorovic; Patrick Rinke; Xi Chen (J. Chem. Inf. Model., 2023)

Time-frequency component of the GreenX library: minimax grids for efficient RPA and \textit{GW} calculations - Maryam Azizi; Jan Wilhelm; Dorothea Golze; Matteo Giantomassi; Ramón L. Panadés-Barrueta; Francisco A. Delesma; Alexander Buccheri; Andris Gulans; Patrick Rinke; Claudia Draxl; Xavier Gonze (J. Open Source Softw., 2023)

Efficient hyperparameter tuning for kernel ridge regression with Bayesian optimization - Annika Stuke; Patrick Rinke; Milica Todorovic (Mach. Learn. Sci. Technol., 2021)

DScribe: Library of descriptors for machine learning in materials science - Lauri Himanen; Marc O. J. Jäger; Eiaki V. Morooka; Filippo Federici Canova; Yashasvi S. Ranawat; David Z. Gao; Patrick Rinke; Adam S. Foster (Comput. Phys. Commun., 2020)

Projective Preferential Bayesian Optimization - Petrus Mikkola; Milica Todorovic; Jari Järvi; Patrick Rinke; Samuel Kaski (Proceedings of the 37th International Conference on Machine Learning, ICML 2020, 13-18 July 2020, Virtual Event, 2020)

Projective Preferential Bayesian Optimization - Petrus Mikkola; Milica Todorovic; Jari Järvi; Patrick Rinke; Samuel Kaski (CoRR, 2020)

DScribe: Library of Descriptors for Machine Learning in Materials Science - Lauri Himanen; Marc O. J. Jäger; Eiaki V. Morooka; Filippo Federici Canova; Yashasvi S. Ranawat; David Z. Gao; Patrick Rinke; Adam S. Foster (CoRR, 2019)

Lattice dynamics calculations based on density-functional perturbation theory in real space - Honghui Shang; Christian Carbogno; Patrick Rinke; Matthias Scheffler (Comput. Phys. Commun., 2017)

Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework - Sergey V. Levchenko; Xinguo Ren; Jürgen Wieferink; Rainer Johanni; Patrick Rinke; Volker Blum; Matthias Scheffler (Comput. Phys. Commun., 2015)

Dielectric anisotropy in the GW space-time method - Christoph Freysoldt; Philipp Eggert; Patrick Rinke; Arno Schindlmayr; R. W. Godby; Matthias Scheffler (Comput. Phys. Commun., 2007)