5 citations · 5 across the 4 of their papers we have counts for
3 papers · 1 filter
UNATE: UNsupervised ATomic Embedding for crystal structures property prediction
Laura Solà-Garcia, Àlex Solé, Javier Ruiz-Hidalgo
Accurately predicting crystal properties is critical for accelerating materials discovery, but it is often limited by scarce labeled data and costly theoretical calculations. To al…
PRISM: Periodic Representation with multIscale and Similarity graph Modelling for enhanced crystal structure property prediction
Àlex Solé, Albert Mosella-Montoro, Joan Cardona +4
Crystal structures are characterised by repeating atomic patterns within unit cells across three-dimensional space, posing unique challenges for graph-based representation learning…
A Cartesian Encoding Graph Neural Network for Crystal Structures Property Prediction: Application to Thermal Ellipsoid Estimation
Àlex Solé, Albert Mosella-Montoro, Joan Cardona +4
In diffraction-based crystal structure analysis, thermal ellipsoids, quantified via Anisotropic Displacement Parameters (ADPs), are critical yet challenging to determine. ADPs capt…