Calibration in machine learning uncertainty quantification: Beyond consistency to target adaptivity

Autor: Pascal Pernot

Publikováno v: APL Machine Learning, Vol 1, Iss 4, Pp 046121-046121-11 (2023)

Reliable uncertainty quantification (UQ) in machine learning (ML) regression tasks is becoming the focus of many studies in materials and chemical science. It is now well understood that average calibration is insufficient, and most studies implement

Externí odkaz: https://doaj.org/article/b2fc833c2386497a929494f1744adf66

Should We Gain Confidence from the Similarity of Results between Methods?

Autor: Pascal Pernot, Andreas Savin

Publikováno v: Computation, Vol 10, Iss 2, p 27 (2022)

Confirming the result of a calculation by a calculation with a different method is often seen as a validity check. However, when the methods considered are all subject to the same (systematic) errors, this practice fails. Using a statistical approach

Externí odkaz: https://doaj.org/article/67d5b5f40b4848008feaef43c32e40c1

On the Use of Benchmarks for Multiple Properties

Autor: Bartolomeo Civalleri, Roberto Dovesi, Pascal Pernot, Davide Presti, Andreas Savin

Publikováno v: Computation, Vol 4, Iss 2, p 20 (2016)

Benchmark calculations provide a large amount of information that can be very useful in assessing the performance of density functional approximations, and for choosing the one to use. In order to condense the information some indicators are provided

Externí odkaz: https://doaj.org/article/5ff99c31605646b8bd6b07c5c71001fa

Adjusting the band gap of CsPbBr3−yXy (X = Cl, I) for optimal interfacial charge transfer and enhanced photocatalytic hydrogen generation

Autor: Marija Knezevic, Vien-Duong Quach, Isabelle Lampre, Marie Erard, Pascal Pernot, David Berardan, Christophe Colbeau-Justin, Mohamed Nawfal Ghazzal

Publikováno v: Journal of Materials Chemistry A. 11:6226-6236

Adjusting the band gap energy of metal halide perovskite by anion exchange (CsPbBr3−yXy: X = Cl, Br, I) leads to optimal interfacial electron transfer from CsPbBr3−yXy to TiO2, and thus to improved photocatalytic hydrogen generation.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::518021543a410c5d8ab4d1d6b0e55bcb
https://doi.org/10.1039/d2ta09920a

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

Autor: Andrew M. Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Bálint Aradi, Alexei V. Arbuznikov, Paul W. Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici, Eric Cancès, Emily A. Carter, Pratim Kumar Chattaraj, Henry Chermette, Ilaria Ciofini, T. Daniel Crawford, Frank De Proft, John F. Dobson, Claudia Draxl, Thomas Frauenheim, Emmanuel Fromager, Patricio Fuentealba, Laura Gagliardi, Giulia Galli, Jiali Gao, Paul Geerlings, Nikitas Gidopoulos, Peter M. W. Gill, Paola Gori-Giorgi, Andreas Görling, Tim Gould, Stefan Grimme, Oleg Gritsenko, Hans Jørgen Aagaard Jensen, Erin R. Johnson, Robert O. Jones, Martin Kaupp, Andreas M. Köster, Leeor Kronik, Anna I. Krylov, Simen Kvaal, Andre Laestadius, Mel Levy, Mathieu Lewin, Shubin Liu, Pierre-François Loos, Neepa T. Maitra, Frank Neese, John P. Perdew, Katarzyna Pernal, Pascal Pernot, Piotr Piecuch, Elisa Rebolini, Lucia Reining, Pina Romaniello, Adrienn Ruzsinszky, Dennis R. Salahub, Matthias Scheffler, Peter Schwerdtfeger, Viktor N. Staroverov, Jianwei Sun, Erik Tellgren, David J. Tozer, Samuel B. Trickey, Carsten A. Ullrich, Alberto Vela, Giovanni Vignale, Tomasz A. Wesolowski, Xin Xu, Weitao Yang

Publikováno v: Physical Chemistry Chemical Physics
Physical chemistry, chemical physics 24(47), 28700-28781 (2022). doi:10.1039/D2CP02827A
Physical chemistry chemical physics, 2022, Vol.24(47), pp.28700-28781 [Peer Reviewed Journal]
Teale, A M, Helgaker, T, Savin, A, Adamo, C, Aradi, B, Arbuznikov, A V, Ayers, P W, Baerends, E J, Barone, V, Calaminici, P, Cancès, E, Carter, E A, Chattaraj, P K, Chermette, H, Ciofini, I, Crawford, T D, De Proft, F, Dobson, J F, Draxl, C, Frauenheim, T, Fromager, E, Fuentealba, P, Gagliardi, L, Galli, G, Gao, J, Geerlings, P, Gidopoulos, N, Gill, P M W, Gori-Giorgi, P, Görling, A, Gould, T, Grimme, S, Gritsenko, O, Jensen, H J A, Johnson, E R, Jones, R O, Kaupp, M, Köster, A M, Kronik, L, Krylov, A I, Kvaal, S, Laestadius, A, Levy, M, Lewin, M, Liu, S, Loos, P F, Maitra, N T, Neese, F, Perdew, J P, Pernal, K, Pernot, P, Piecuch, P, Rebolini, E, Reining, L, Romaniello, P, Ruzsinszky, A, Salahub, D R, Scheffler, M, Schwerdtfeger, P, Staroverov, V N, Sun, J, Tellgren, E, Tozer, D J, Trickey, S B, Ullrich, C A, Vela, A, Vignale, G, Wesolowski, T A, Xu, X & Yang, W 2022, ' DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science ', Physical Chemistry Chemical Physics, vol. 24, no. 47, pp. 28700-28781 . https://doi.org/10.1039/d2cp02827a
Physical Chemistry Chemical Physics, 2022, ⟨10.1039/D2CP02827A⟩

In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners. The

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::296d84e7ec2aabfb5c8e2a85f197cdb2
https://hdl.handle.net/21.11116/0000-000C-06E3-D21.11116/0000-000C-06E5-B