3 papers
cond-mat.mtrl-sci2026
New Crystal Structures Hide in Plain Sight: A Stress Test for AI-Guided Materials Discovery
Xin Zhang, Scott B. Lee, Sudipta Chatterjee +14
New types of crystal structures are discovered only rarely, and the artificial intelligence (AI) models now reshaping materials discovery have so far produced new chemical composit…
cond-mat.mtrl-sci2025
Geographic-style maps with a local novelty distance help navigate the materials space
Daniel E Widdowson, Vitaliy A Kurlin
With the advent of self-driving labs promising to synthesize large numbers of new materials, new automated tools are required for checking potential duplicates in existing structur…
cs.CG2025
Higher-order, generically complete, continuous, and polynomial-time isometry invariants of periodic sets
Daniel E Widdowson, Vitaliy A Kurlin
Periodic point sets model all solid crystalline materials (crystals) whose atoms can be considered zero-sized points with or without atomic types. This paper addresses the fundamen…