logo
CanyamAI summaries for academic research
language
MobileMobile
  • Phone FeatureWeChat Mini Program
EnglishEnglish
noticeNotice
BlogBlog
delete
arrow
Back
G

Guillaume Fraux

École Polytechnique Fédérale de Lausanne

17H-index
52Paper Count
945Citation Count
Published Papers 21
Publication Date
logo
PET-MAD as a lightweight universal interatomic potential for advanced materials modeling
errNature Communications
IF15.7
err2025-11-27
err0
errOAAI
errArslan Mazitov; Filippo Bigi; Matthias Kellner; Paolo Pegolo; Davide Tisi; Guillaume Fraux; Sergey Pozdnyakov; Philip Loche; Michele Ceriotti
errShare
errSave
Massive Atomic Diversity: a compact universal dataset for atomistic machine learning
errScientific Data
IF6.9
err2025-11-21
err0
errOAAI
errArslan Mazitov; Sofiia Chorna; Guillaume Fraux; Marnik Bercx; Giovanni Pizzi; Sandip De; Michele Ceriotti
errShare
errSave
PLUMED Tutorials: A collaborative, community-driven learning ecosystem
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2025-03-07
err1
PREAI
errTribello, Gareth A.; Bonomi, Massimiliano; Bussi, Giovanni; Camilloni, Carlo; Armstrong, Blake I.; Arsiccio, Andrea; Aureli, Simone; Ballabio, Federico; Bernetti, Mattia; Bonati, Luigi; Brookes, Samuel G. H.; Brotzakis, Z. Faidon; Capelli, Riccardo; Ceriotti, Michele; Chan, Kam-Tung; Cossio, Pilar; Dasetty, Siva; Donadio, Davide; Ensing, Bernd; Ferguson, Andrew L.; Fraux, Guillaume; Gale, Julian D.; Gervasio, Francesco Luigi; Giorgino, Toni; Herringer, Nicholas S. M.; Hocky, Glen M.; Hoff, Samuel E.; Invernizzi, Michele; Languin-Cattoen, Olivier; Leone, Vanessa; Limongelli, Vittorio; Lopez-Acevedo, Olga; Marinelli, Fabrizio; Febrer Martinez, Pedro; Masetti, Matteo; Mehdi, Shams; Michaelides, Angelos; Murtada, Mhd Hussein; Parrinello, Michele; Piaggi, Pablo M.; Pietropaolo, Adriana; Pietrucci, Fabio; Pipolo, Silvio; Pritchard, Claire; Raiteri, Paolo; Raniolo, Stefano; Rapetti, Daniele; Rizzi, Valerio; Rydzewski, Jakub; Salvalaglio, Matteo; Schran, Christoph; Seal, Aniruddha; Shayesteh Zadeh, Armin; Silva, Tomas F. D.; Spiwok, Vojtech; Stirnemann, Guillaume; Sucerquia, Daniel; Tiwary, Pratyush; Valsson, Omar; Vendruscolo, Michele; Voth, Gregory A.; White, Andrew D.; Wu, Jiangbo
errShare
errSave
i-PI 3.0: A flexible and efficient framework for advanced atomistic simulations
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-08-14
err9
errOAAI
errLitman, Yair; Kapil, Venkat; Feldman, Yotam M. Y.; Tisi, Davide; Begusic, Tomislav; Fidanyan, Karen; Fraux, Guillaume; Higer, Jacob; Kellner, Matthias; Li, Tao E.; Pos, Eszter S.; Stocco, Elia; Trenins, George; Hirshberg, Barak; Rossi, Mariana; Ceriotti, Michele
errShare
errSave
Fast evaluation of spherical harmonics with sphericart
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-08-08
err5
PREAI
errBigi, Filippo; Fraux, Guillaume; Browning, Nicholas J.; Ceriotti, Michele
errShare
errSave
Modeling high-entropy transition metal alloys with alchemical compression
errPHYSICAL REVIEW MATERIALS
IF3.4
err2023-04-26
err30
errOAAI
errLopanitsyna, Nataliya; Fraux, Guillaume; Springer, Maximilian A.; De, Sandip; Ceriotti, Michele
errShare
errSave
Unified theory of atom-centered representations and message-passing machine-learning schemes
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2022-05-26
err26
errOAAI
errNigam, Jigyasa; Pozdnyakov, Sergey; Fraux, Guillaume; Ceriotti, Michele
errShare
errSave
The role of feature space in atomistic learning
errMACHINE LEARNING-SCIENCE AND TECHNOLOGY
IF4.6
err2021-04-14
err23
errOAAI
errGoscinski, Alexander; Fraux, Guillaume; Imbalzano, Giulio; Ceriotti, Michele
errShare
errSave
Efficient implementation of atom-density representations
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2021-03-16
err43
errOAAI
errMusil, Felix; Veit, Max; Goscinski, Alexander; Fraux, Guillaume; Willatt, Michael J.; Stricker, Markus; Junge, Till; Ceriotti, Michele
errShare
errSave
Structure-property maps with Kernel principal covariates regression
errMACHINE LEARNING-SCIENCE AND TECHNOLOGY
IF4.6
err2020-10-22
err33
errOAAI
errHelfrecht, Benjamin A.; Cersonsky, Rose K.; Fraux, Guillaume; Ceriotti, Michele
errShare
errSave
DUBS: A Framework for Developing Directory of Useful Benchmarking Sets for Virtual Screening
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2020-07-08
err1
errOAAI
errFine, Jonathan; Muhoberac, Matthew; Fraux, Guillaume; Chopra, Gaurav
errShare
errSave
Structure, Dynamics, and Thermodynamics of Intruded Electrolytes in ZIF-8
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2019-05-31
err29
errOAAI
errFraux, Guillaume; Boutin, Anne; Fuchs, Alain H.; Coudert, Francois-Xavier
errShare
errSave
Modelling of framework materials at multiple scales: current practices and open questions
errPHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
IF3.7
err2019-05-27
err18
errOAAI
errFraux, Guillaume; Chibani, Siwar; Coudert, Francois-Xavier
errShare
errSave
Ab Initio Derived Force Fields for Zeolitic Imidazolate Frameworks: MOF-FF for ZIFs
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2019-03-13
err58
errOAAI
errDuerholt, Johannes P.; Fraux, Guillaume; Coudert, Francois-Xavier; Schmid, Rochus
errShare
errSave
Impacts of the Imidazolate Linker Substitution (CH3, CI, or Br) on the Structural and Adsorptive Properties of ZIF-8
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2018-10-30
err43
errOAAI
errChaplais, Gerald; Fraux, Guillaume; Paillaud, Jean-Louis; Marichal, Claire; Nouali, Habiba; Fuchs, Alain H.; Coudert, Francois-Xavier; Patarin, Joel
errShare
errSave
Structure and Dynamics of Water Confined in Imogolite Nanotubes
errLANGMUIR
IF3.9
err2018-05-21
err26
errOAAI
errScalfi, Laura; Fraux, Guillaume; Boutin, Anne; Coudert, Francois-Xavier
errShare
errSave
On the use of the IAST method for gas separation studies in porous materials with gate-opening behavior
errADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY
IF3.1
err2018-03-06
err39
PREAI
errFraux, Guillaume; Boutin, Anne; Fuchs, Alain H.; Coudert, Francois-Xavier
errShare
errSave
Fermi resonance in CO2: Mode assignment and quantum nuclear effects from first principles molecular dynamics
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2017-04-03
err21
PREAI
errBasire, Marie; Mouhat, Felix; Fraux, Guillaume; Bordage, Amelie; Hazemann, Jean-Louis; Louvel, Marion; Spezia, Riccardo; Bonella, Sara; Vuilleumier, Rodolphe
errShare
errSave
Recent advances in the computational chemistry of soft porous crystals
errCHEMICAL COMMUNICATIONS
IF4.2
err2017-01-01
err39
errOAAI
errFraux, Guillaume; Coudert, Francois-Xavier
errShare
errSave
Computational Chemistry Methods for Nanoporous Materials
errCHEMISTRY OF MATERIALS
IF7
err2016-09-06
err75
errOAAI
errEvans, Jack D.; Fraux, Guillaume; Gaillac, Romain; Kohen, Daniela; Trousselet, Fabien; Vanson, Jean-Mathieu; Coudert, Francois-Xavier
errShare
errSave

Research Directions

No research directions
Co-authors
Cooperation Journals
M
Michele Parrinello
H-index: 155 · Papers: 924
M
Michele Vendruscolo
H-index: 118 · Papers: 1.1K
G
Gregory A. Voth
H-index: 114 · Papers: 985
A
Angelos Michaelides
H-index: 84 · Papers: 399
J
Julian D. Gale
H-index: 77 · Papers: 448
View more