Research Interests

I focus on serial crystallography computational methods development by researching new algorithms and methods for data reduction at high-energy XFEL sources and synchrotrons as part of the data reduction team of the Computational Crystallography initiative (cci.lbl.gov). I’m interested in all aspects of the process, from modeling the physics of photon diffraction to file formats and metadata standards to using supercomputers to process huge amounts of data in real time to data visualization.

Further, I am the director of the US DIALS National Resource. The DIALS software package (Diffraction Integration for Advanced Light Sources) is used throughout the world for processing crystallographic data in automated pipelines or through graphical user interfaces.  The US National Resource two goals: 1) support users, instrument scientists, and beamline scientists in using DIALS to analyze their data and 2) maintain and upgrade DIALS as a software product.

I am also researching as part of a large collaboration with the University of Connecticut and MIT the crystal engineering of hybrid coordination polymers towards achieving rational control over the optoelectronic properties of low-dimensional nanostructures.  We are using machine learning principles to add advanced spatial and symmetry aware neural network training methods to small-molecule chemical crystallography and material science data processing.  Press release.

Finally, I am the current chair of NeXus international advisory committee.  NeXus is an international standard for representing data collected from particle sources at facilities worldwide, and includes specifications for X-ray, neutron, muon, and electron experiments, from diffraction to tomography to spectroscopy and more.  The format is managed by a committee of representatives from these facilities.

Selected Publications

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