18 citations · 36 across the 8 of their papers we have counts for
9 papers
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…
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…
Continuous invariant-based asymmetries of periodic crystals quantify deviations from higher symmetry
Surya Majumder, Daniel Widdowson, Yury Elkin +4
Ideal symmetry is known to break down under almost any noise. One measure of asymmetry in a periodic crystal is the relative multiplicity Z' of geometrically non-equivalent units.…
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…
Recognizing Rigid Patterns of Unlabeled Point Clouds by Complete and Continuous Isometry Invariants with no False Negatives and no False Positives
Daniel Widdowson, Vitaliy Kurlin
Rigid structures such as cars or any other solid objects are often represented by finite clouds of unlabeled points. The most natural equivalence on these point clouds is rigid mot…
Recognition of near-duplicate periodic patterns by continuous metrics with approximation guarantees
Olga Anosova, Daniel Widdowson, Vitaliy Kurlin
This paper rigorously solves the challenging problem of recognizing periodic patterns under rigid motion in Euclidean geometry. The 3-dimensional case is practically important for…
Pointwise Distance Distributions for detecting near-duplicates in large materials databases
Daniel Widdowson, Vitaliy Kurlin
Many real objects are modeled as discrete sets of points, such as corners or other salient features. For our main applications in chemistry, points represent atomic centers in a mo…
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),…