18 citations · 36 across the 8 of their papers we have counts for
4 papers · 1 filter
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…
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…
Inorganic synthesis-structure maps in zeolites with machine learning and crystallographic distances
Daniel Schwalbe-Koda, Daniel E. Widdowson, Tuan Anh Pham +1
Zeolites are inorganic materials known for their diversity of applications, synthesis conditions, and resulting polymorphs. Although their synthesis is controlled both by inorganic…
The asymptotic behaviour and a near linear time algorithm for isometry invariants of periodic sets
Daniel Widdowson, Marco Mosca, Angeles Pulido +2
The fundamental model of a periodic structure is a periodic point set up to rigid motion or isometry. Our recent paper in SoCG 2021 defined isometry invariants (density functions),…