3 papers
physics.comp-ph2025
Anharmonic phonons via quantum thermal bath simulations
Taylor Baird, Rodolphe Vuilleumier, Sara Bonella
Lattice vibrations within crystalline solids, or phonons, provide information on a variety of important material characteristics, from thermal qualities to optical properties and p…
cs.CV2025
Clustering data by reordering them
Axel Descamps, Sélène Forget, Aliénor Lahlou +5
Grouping elements into families to analyse them separately is a standard analysis procedure in many areas of sciences. We propose herein a new algorithm based on the simple idea th…
physics.chem-ph2025
Constructing and explaining machine learning models for chemistry: example of the exploration and design of boron-based Lewis acids
Juliette Fenogli, Laurence Grimaud, Rodolphe Vuilleumier
The integration of machine learning (ML) into chemistry offers transformative potential in the design of molecules with targeted properties. However, the focus has often been on cr…