2 papers
cond-mat.mtrl-sci2026
Graphlet Histogram Representation Database of Inorganic Crystals
Aaditya Panigrahi, Yanjun Liu, Omri Lesser +2
Machine learning models for materials property prediction increasingly rely on representations learned end-to-end from large density-functional-theory databases, limiting their app…
cond-mat.mtrl-sci2023
Materials Expert-Artificial Intelligence for Materials Discovery
Yanjun Liu, Milena Jovanovic, Krishnanand Mallayya +5
The advent of material databases provides an unprecedented opportunity to uncover predictive descriptors for emergent material properties from vast data space. However, common reli…