PP
Paolo Pegolo
cond-mat.mtrl-sciphysics.chem-phcond-mat.dis-nnphysics.comp-phcs.LGstat.MLcond-mat.othercs.DL
On Valency
published · living versionsW_39jyz6pm·v1 · currentpublished
Unconstrained learning of equivariant atomistic properties
with Joseph W. Abbott, Pol Febrer, Michelangelo Domina, Sandra Saade +4
1 version
Preprints & journals
21 papers in the corpus · 2020–2026Overcoming the limitations of body-ordered potentials for atomistic machine learning2610.10830v1 · Filippo Bigi, Michelangelo Domina, Maximilian Lloyd Ach et al.2026 · 0 citationsarXiv
Journal research data policies in materials science.42306234 · Hörmann, Lukas, Myneni, Hemanadhan, Al-Hamd, Rwayda Kh S et al.2026 · 0 citationsDigital discovery. 2026;5(7):2795-2808
How unconstrained machine-learning models learn physical symmetries2603.24638v1 · Michelangelo Domina, Joseph William Abbott, Paolo Pegolo et al.2026 · 1 citationarXiv
High-quality, high-information datasets for universal atomistic machine learning2603.02089v3 · Cesare Malosso, Filippo Bigi, Paolo Pegolo et al.2026 · 3 citationsarXiv
Pushing the limits of unconstrained machine-learned interatomic potentials2601.16195v3 · Filippo Bigi, Paolo Pegolo, Arslan Mazitov et al.2026 · 5 citationsarXiv
PET-MAD as a lightweight universal interatomic potential for advanced materials modeling.41309557 · Mazitov, Arslan, Bigi, Filippo, Kellner, Matthias et al.2026 · 59 citationsNature communications. 2025;16(1):10653
Revealing Fast Ionic Conduction in Solid Electrolytes through Machine Learning Accelerated Raman Calculations2511.21404v1 · Manuel Grumet, Takeru Miyagawa, Olivier Pittet et al.2025 · 0 citationsarXiv
Representing spherical tensors with scalar-based machine-learning models.41128319 · Domina, M, Bigi, F, Pegolo, P et al.2025 · 1 citationThe Journal of chemical physics. 2025;163(16)
Metatensor and metatomic: foundational libraries for interoperable atomistic machine learning2508.15704v3 · Filippo Bigi, Joseph W. Abbott, Philip Loche et al.2025 · 10 citationsarXiv
Exploring the Design Space of Machine Learning Models for Quantum Chemistry with a Fully Differentiable Framework.40556546 · Suman, Divya, Nigam, Jigyasa, Saade, Sandra et al.2026 · 16 citationsJournal of chemical theory and computation. 2025;21(13):6505-6516
PET-MAD, a lightweight universal interatomic potential for advanced materials modeling2503.14118v2 · Arslan Mazitov, Filippo Bigi, Matthias Kellner et al.2025 · 11 citationsarXiv
Transport coefficients from equilibrium molecular dynamics.39945370 · Pegolo, Paolo, Drigo, Enrico, Grasselli, Federico et al.2025 · 12 citationsThe Journal of chemical physics. 2025;162(6)
Effects of colored disorder on the heat conductivity of SiGe alloys from first principles2408.05155v1 · Alfredo Fiorentino, Paolo Pegolo, Stefano Baroni et al.2024 · 7 citationsarXiv
Seebeck Coefficient of Ionic Conductors from Bayesian Regression Analysis.38856670 · Drigo, Enrico, Baroni, Stefano, Pegolo, Paolo2024 · 7 citationsJournal of chemical theory and computation. 2024;20(14):6152-6159
Thermal transport of glasses via machine learning driven simulations2402.06479v1 · Paolo Pegolo, Federico Grasselli2024 · 18 citationsarXiv
Self-interaction and transport of solvated electrons in molten salts.37675849 · Pegolo, Paolo, Baroni, Stefano, Grasselli, Federico2023 · 4 citationsThe Journal of chemical physics. 2023;159(9)
Unearthing the foundational role of anharmonicity in heat transport in glasses2307.09370v1 · Alfredo Fiorentino, Enrico Drigo, Stefano Baroni et al.2023 · 18 citationsarXiv
Hydrodynamic finite-size scaling of the thermal conductivity in glasses2303.07010v2 · Alfredo Fiorentino, Paolo Pegolo, Stefano Baroni2023 · 31 citationsnpj Comput Mater 9, 157 (2023)
Topology, oxidation states, and charge transport in ionic conductors2206.07829v1 · Paolo Pegolo, Stefano Baroni, Federico Grasselli2022 · 7 citationsAnnalen der Physik 534(10), 2200123, (2022)
Temperature- and vacancy-concentration-dependence of heat transport in LiClO from multi-method numerical simulations2111.14976v2 · Paolo Pegolo, Stefano Baroni, Federico Grasselli2021 · 33 citationsnpj Comput Mater 8, 24 (2022)
Oxidation states, Thouless' pumps, and non-trivial ionic transport in non-stoichiometric electrolytes2006.16749v2 · Paolo Pegolo, Federico Grasselli, Stefano Baroni2020 · 15 citationsPhys. Rev. X 10, 041031 (2020)
Career total: 66 works. 21 are in this corpus.
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