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Synopsis
The Computing in Crystallography Forum series aims to bring together researchers at various stages of their careers, from Ph.D. students to group leaders, to discuss current topics and work collaboratively on small software projects. Mornings will be filled with presentations from the participants, some of which will be lectures on topics of general interest to computing in all disciplines of crystallography, and afternoons and evenings will be devoted to personal software projects. Topic-wise, we aim to attract participants from all fields of crystallography, including those working at the interface with applied math, artificial intelligence (AI), computational biology, and physics. This year, we particularly expect to discuss the progress of AI in various crystallographic domains. Indeed, despite the indisputable advances of AI in several application fields, such as structural biology, material design, phase problem, small molecules, etc., several limitations in the current models remain. Most often, they result from the scarcity of available experimental data, which will be one of our discussion points. As an outcome, there is still ample room for developing classical physics-based computing approaches, including those devoted to data preprocessing and augmentation as a part of AI pipelines.
Please note that this Forum will not cover how to solve structures or use specific crystallographic software, but will focus on methods development, problem formulation, and design and programming of crystallographic software.
to be announced
Martin Lutz, Utrecht University, Netherlands
Harry Powell, Imperial College London, UK
Maria Fando, CCP4 group, UKRI-STFC, UK
Sergei Grudinin, Grenoble Alpes University, France
Krzysztof Fidelis, University of California, USA
Jola Mirecka, CCP4-EM group, UKRI-STFC, UK
Isabel Uson, Molecular Biology Institute of Barcelona, Spain
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