2 papers
cond-mat.mtrl-sci2026
Chemical filters for ultra-high-throughput materials screening and generation
Kinga O. Mastej, Panyalak Detrattanawichai, Hyunsoo Park +3
Generative artificial intelligence is rapidly transforming materials design by enabling de novo exploration of immense chemical spaces. Yet a large proportion of AI-generated compo…
cond-mat.mtrl-sci2023
Element similarity in high-dimensional materials representations
Anthony Onwuli, Ashish V. Hegde, Kevin Nguyen +2
The traditional display of elements in the periodic table is convenient for the study of chemistry and physics. However, the atomic number alone is insufficient for training statis…