DUBS: A Framework for Developing Directory of Useful Benchmarking Sets for Virtual Screening. - Jonathan Fine; Matthew Muhoberac; Guillaume Fraux; Gaurav Chopra (J. Chem. Inf. Model., 2020)

Chemiscope: interactive structure-property explorer for materials and molecules. - Guillaume Fraux; Rose K. Cersonsky; Michele Ceriotti (J. Open Source Softw., 2020)

Structure-property maps with Kernel principal covariates regression. - Benjamin A. Helfrecht; Rose K. Cersonsky; Guillaume Fraux; Michele Ceriotti (Mach. Learn. Sci. Technol., 2020)

The role of feature space in atomistic learning. - Alexander Goscinski; Guillaume Fraux; Giulio Imbalzano; Michele Ceriotti (Mach. Learn. Sci. Technol., 2021)

Unified theory of atom-centered representations and graph convolutional machine-learning schemes. - Jigyasa Nigam; Guillaume Fraux; Michele Ceriotti (CoRR, 2022)

PET-MAD, a universal interatomic potential for advanced materials modeling. - Arslan Mazitov; Filippo Bigi; Matthias Kellner; Paolo Pegolo; Davide Tisi; Guillaume Fraux; Sergey Pozdnyakov; Philip Loche; Michele Ceriotti (CoRR, 2025)