MK
Matthias Kellner
physics.chem-phcond-mat.mtrl-sci
On Valency
published · living versionsW_39jyz6pm·v1 · currentpublished
Unconstrained learning of equivariant atomistic properties
with Joseph W. Abbott, Paolo Pegolo, Pol Febrer, Michelangelo Domina +4
1 version
W_he8wu28x·v1published
Preprints & journals
12 papers in the corpus · 2024–2026Machine-Learned NMR Shieldings in Molecular Solids with Built-In Hybrid-Functional Molecular Corrections2608.21313v1 · Matthias Kellner, Ruben Rodriguez-Madrid, Jacob B. Holmes et al.2026 · 0 citationsarXivon Valency
How to Train a Shallow Ensemble.42100964 · Schäfer, Moritz, Kellner, Matthias, Kästner, Johannes et al.2026 · 1 citationJournal of chemical theory and computation. 2026;22(10):4939-4950
Errors that matter: Uncertainty-aware universal machine-learning potentials calibrated on experiments2604.24607v1 · Matthias Kellner, Teitur Hansen, Thomas Bligaard et al.2026 · 0 citationsarXiv
Quantum-corrected NMR crystallography at scale2603.06236v2 · Matthias Kellner, Ruben Rodriguez-Madrid, Jacob B. Holmes et al.2026 · 0 citationsarXiv
A universal machine learning model for the electronic density of states.41815233 · How, Wei Bin, Febrer, Pol, Chong, Sanggyu et al.2026 · 6 citationsDigital discovery. 2026;5(4):1635-1649
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
Metatensor and metatomic: foundational libraries for interoperable atomistic machine learning2508.15704v3 · Filippo Bigi, Joseph W. Abbott, Philip Loche et al.2025 · 10 citationsarXiv
A Deep Learning Model for Chemical Shieldings in Molecular Organic Solids Including Anisotropy.40825152 · Kellner, Matthias, Holmes, Jacob B, Rodriguez-Madrid, Ruben et al.2025 · 12 citationsThe journal of physical chemistry letters. 2025;16(34):8714-8722
Prediction rigidities for data-driven chemistry.39319702 · Chong, Sanggyu, Bigi, Filippo, Grasselli, Federico et al.2025 · 11 citationsFaraday discussions. 2025;256(0):322-344
i-PI 3.0: A flexible and efficient framework for advanced atomistic simulations.39140447 · Litman, Yair, Kapil, Venkat, Feldman, Yotam M Y et al.2024 · 72 citationsThe Journal of chemical physics. 2024;161(6)
Observation of Transient Prenucleation Species of Calcium Carbonate by DNP-Enhanced NMR.39074399 · Balodis, Martins, Rao, Yu, Stevanato, Gabriele et al.2024 · 12 citationsThe journal of physical chemistry letters. 2024;15(31):7954-7961
Uncertainty quantification by direct propagation of shallow ensembles2402.16621v2 · Matthias Kellner, Michele Ceriotti2024 · 36 citationsarXiv
Career total: 19 works. 12 are in this corpus.
Profile built from the corpus for this byline.
Author records are still filling in while the Hub is in alpha. If this is your page, you'll be able to claim it soon. Spot a mistake? Tell us.