FB
Filippo Bigi
physics.chem-phcs.LGcond-mat.mtrl-scistat.MLcs.AIcs.CLphysics.comp-ph
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
Preprints & journals
23 papers in the corpus · 2022–2026Overcoming the limitations of body-ordered potentials for atomistic machine learning2610.10830v1 · Filippo Bigi, Michelangelo Domina, Maximilian Lloyd Ach et al.2026 · 0 citationsarXiv
A strategic roadmap for an atomistic machine-learning ecosystem2609.39090v2 · Jorg Behler, Michele Ceriotti, Cecilia Clementi et al.2026 · 0 citationsarXiv
Learning the Action for Long-Time-Step Simulations of Molecular Dynamics.42360950 · Bigi, Filippo, Spies, Johannes, Ceriotti, Michele2026 · 1 citationPhysical review letters. 2026;136(23):237301
How unconstrained machine-learning models learn physical symmetries2603.24638v1 · Michelangelo Domina, Joseph William Abbott, Paolo Pegolo et al.2026 · 1 citationarXiv
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
High-quality, high-information datasets for universal atomistic machine learning2603.02089v3 · Cesare Malosso, Filippo Bigi, Paolo Pegolo et al.2026 · 3 citationsarXiv
Resolving the body-order paradox of machine learning interatomic potentials.41685856 · Chong, Sanggyu, Jiang, Tong, Domina, Michelangelo et al.2026 · 1 citationThe Journal of chemical physics. 2026;164(6)
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
A foundation model for atomistic materials chemistry.41230846 · Batatia, Ilyes, Benner, Philipp, Chiang, Yuan et al.2025 · 594 citationsThe Journal of chemical physics. 2025;163(18)
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
FlashMD: long-stride, universal prediction of molecular dynamics2505.19350v3 · Filippo Bigi, Sanggyu Chong, Agustinus Kristiadi et al.2025 · 2 citationsarXiv
PET-MAD, a lightweight universal interatomic potential for advanced materials modeling2503.14118v2 · Arslan Mazitov, Filippo Bigi, Matthias Kellner et al.2025 · 11 citationsarXiv
Humanity's Last Exam2501.14249v12 · Long Phan, Alice Gatti, Ziwen Han et al.2025 · 61 citationsarXiv
Prediction rigidities for data-driven chemistry.39319702 · Chong, Sanggyu, Bigi, Filippo, Grasselli, Federico et al.2025 · 11 citationsFaraday discussions. 2025;256(0):322-344
Discovering chemical structure: general discussion.39665275 · Aspuru-Guzik, Alán, Bechtel, Tim, Bernales, Varinia et al.2026 · 1 citationFaraday discussions. 2025;256(0):177-220
Discovering synthesis targets: general discussion.39692150 · Anker, Andy S, Aspuru-Guzik, Alán, Bechtel, Tim et al.2026 · 0 citationsFaraday discussions. 2025;256(0):639-663
The dark side of the forces: assessing non-conservative force models for atomistic machine learning2412.11569v6 · Filippo Bigi, Marcel Langer, Michele Ceriotti2024 · 5 citationsarXiv
Wigner kernels: Body-ordered equivariant machine learning without a basis.39056390 · Bigi, Filippo, Pozdnyakov, Sergey N, Ceriotti, Michele2024 · 19 citationsThe Journal of chemical physics. 2024;161(4)
A prediction rigidity formalism for low-cost uncertainties in trained neural networks2403.02251v1 · Filippo Bigi, Sanggyu Chong, Michele Ceriotti et al.2024 · 13 citationsarXiv
Fast evaluation of spherical harmonics with sphericart.37551818 · Bigi, Filippo, Fraux, Guillaume, Browning, Nicholas J et al.2023 · 14 citationsThe Journal of chemical physics. 2023;159(6)
A smooth basis for atomistic machine learning.36550032 · Bigi, Filippo, Huguenin-Dumittan, Kevin K, Ceriotti, Michele et al.2022 · 8 citationsThe Journal of chemical physics. 2022;157(23):234101
Career total: at least 77 works. 23 are in this corpus.
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