Guillaume Fraux

Queen's University Belfast — United Kingdom

Materials Science · Physical Sciences

16h-index920citations52works11.22yr avg
OpenAlex↗ORCID↗Google Scholar↗Lab page↗

Accepting Students?

No reports yet. Know if this professor is taking students?

Research Topics

Machine Learning in Materials Science(20), Metal-Organic Frameworks: Synthesis and Applications(18), Computational Drug Discovery Methods(8), X-ray Diffraction in Crystallography(7), Advanced Materials Characterization Techniques(5)

Publications52 total

PET-MAD as a lightweight universal interatomic potential for advanced materials modeling
Nature Communications·2025· 14 citedOpen Access
Massive Atomic Diversity: a compact universal dataset for atomistic machine learning
Scientific Data·2025· 2 citedOpen Access
Metatensor and metatomic: foundational libraries for interoperable atomistic machine learning
arXiv (Cornell University)·2025Open Access
Massive Atomic Diversity: a compact universal dataset for atomistic machine learning
ArXiv.org·2025· 1 citedOpen Access
PLUMED Tutorials: A collaborative, community-driven learning ecosystem
The Journal of Chemical Physics·2025· 24 citedOpen Access
PLUMED Tutorials: a collaborative, community-driven learning ecosystem
Research Portal (Queen's University Belfast)·2024· 2 citedOpen Access
i-PI 3.0: A flexible and efficient framework for advanced atomistic simulations
The Journal of Chemical Physics·2024· 45 citedOpen Access
i-PI 3.0: a flexible and efficient framework for advanced atomistic simulations
arXiv (Cornell University)·2024Open Access
Surface segregation in high-entropy alloys from alchemical machine learning
Journal of Physics Materials·2024· 13 citedOpen Access
Supporting information for: "Impacts of the Imidazolate Linker Substitution (CH3, Cl or Br) on the Structural and Adsorptive Properties of ZIF-8"
Zenodo (CERN European Organization for Nuclear Research)·2023Open Access
Supporting information for: "Impacts of the Imidazolate Linker Substitution (CH3, Cl or Br) on the Structural and Adsorptive Properties of ZIF-8"
Zenodo (CERN European Organization for Nuclear Research)·2023Open Access
Surface segregation in high-entropy alloys from alchemical machine learning
arXiv (Cornell University)·2023Open Access
scikit-matter : A Suite of Generalisable Machine Learning Methods Born out of Chemistry and Materials Science
Open Research Europe·2023· 11 citedOpen Access
Fast evaluation of spherical harmonics with <tt>sphericart</tt>
The Journal of Chemical Physics·2023· 12 citedOpen Access
scikit-matter : A Suite of Generalisable Machine Learning Methods Born out of Chemistry and Materials Science
Open Research Europe·2023· 8 citedOpen Access
Modeling high-entropy transition metal alloys with alchemical compression
Physical Review Materials·2023· 49 citedOpen Access
Fast evaluation of spherical harmonics with sphericart
arXiv (Cornell University)·2023Open Access
Modeling high-entropy transition-metal alloys with alchemical compression
arXiv (Cornell University)·2022Open Access
Unified theory of atom-centered representations and message-passing machine-learning schemes
The Journal of Chemical Physics·2022· 1 citedOpen Access
Unified theory of atom-centered representations and message-passing machine-learning schemes
arXiv (Cornell University)·2022· 42 citedOpen Access
page 1 of 3Next →

Frequent Co-authors

Michele Ceriotti(22), François‐Xavier Coudert(20), Anne Boutin(7), Alain H. Fuchs(6), Sandip De(6), Arslan Mazitov(6), Alexander Goscinski(5), Nataliya Lopanitsyna(4), Maximilian A. Springer(4), Davide Tisi(4), Matthias Kellner(4), Rose K. Cersonsky(4), Philip Loche(4), Johannes P. Dürholt(3), Rochus Schmid(3), Gérald Chaplais(3), Jean‐Louis Paillaud(3), Claire Marichal(3), Joël Patarin(3), Laura Scalfi(3)