Conformation of an ideal bucky ball molecule by genetic algorithm and geometric constraint from pair distance data: genetic algorithm. - David M. Cherba; William F. Punch; Phillip M. Duxbury; Simon J. L. Billinge; Pavol Juhas (GECCO, 2005)

Quantum correction to the pair distribution function. - V. A. Levashov; Simon J. L. Billinge; M. F. Thorpe (J. Comput. Chem., 2007)

PDFgetXgui: a graphical user interface for PDFgetX3 for high throughput pair distribution function transformation and visualization. - Xiaohao Yang; Pavol Juhas; Christopher L. Farrow; Simon J. L. Billinge (CoRR, 2014)

Graph rigidity, unassigned distance geometry and the nanostructure problem. - Phillip M. Duxbury; Simon J. L. Billinge (ACSSC, 2016)

Assigned and unassigned distance geometry: applications to biological molecules and nanostructures. - Simon J. L. Billinge; Phillip M. Duxbury; Douglas Soares Gonçalves; Carlile Lavor; Antonio Mucherino (4OR, 2016)

The unassigned distance geometry problem. - Phillip M. Duxbury; L. Granlund; S. R. Gujarathi; Pavol Juhas; Simon J. L. Billinge (Discret. Appl. Math., 2016)

Recent results on assigned and unassigned distance geometry with applications to protein molecules and nanostructures. - Simon J. L. Billinge; Phillip M. Duxbury; Douglas Soares Gonçalves; Carlile Lavor; Antonio Mucherino (Ann. Oper. Res., 2018)

Validation of non-negative matrix factorization for assessment of atomic pair-distribution function (PDF) data in a real-time streaming context. - Chia-Hao Liu; Christopher J. Wright; Ran Gu; Sasaank Bandi; Allison Wustrow; Paul K. Todd; Daniel O'Nolan; Michelle L. Beauvais; James R. Neilson; Peter J. Chupas; Karena W. Chapman; Simon J. L. Billinge (CoRR, 2020)

A fast two-stage algorithm for non-negative matrix factorization in streaming data. - Ran Gu; Qiang Du; Simon J. L. Billinge (CoRR, 2021)

Towards a machine-readable literature: finding relevant papers based on an uploaded powder diffraction pattern. - Berrak Özer; Martin A. Karlsen; Zachary Thatcher; Ling Lan; Brian McMahon; Peter R. Strickland; Simon P. Westrip; Koh S. Sang; David G. Billing; Dorthe B. Ravnsbæk; Simon J. L. Billinge (CoRR, 2022)

Towards End-to-End Structure Solutions from Information-Compromised Diffraction Data via Generative Deep Learning. - Gabe Guo; Judah Goldfeder; Ling Lan; Aniv Ray; Albert Hanming Yang; Boyuan Chen 001; Simon J. L. Billinge; Hod Lipson (CoRR, 2023)

Diffusion Models Are Promising for Ab Initio Structure Solutions from Nanocrystalline Powder Diffraction Data. - Gabe Guo; Tristan Saidi; Maxwell Terban; Simon J. L. Billinge; Hod Lipson (CoRR, 2024)

Multi-modal Machine Learning Analysis of X-ray Absorption Near-Edge Spectra and Pair Distribution Functions: Performance and Interpretability towards Experimental Design. - Tanaporn Na Narong; Zoe N. Zachko; Steven B. Torrisi; Simon J. L. Billinge (CoRR, 2024)

scikit-package - software packaging standards and roadmap for sharing reproducible scientific software. - S. Lee; C. Myers; A. Yang; T. Zhang; Simon J. L. Billinge (CoRR, 2025)