IUCr Computing School - Artificial Intelligence in Crystallography
Empowering Crystallographers to Build and Understand AI Models
Artificial Intelligence (AI) is rapidly transforming crystallographic research—from structure determination and data analysis to materials discovery. This school provides an in-depth, hands-on introduction to the principles and applications of AI in crystallography. Unlike general tool-only workshops that focus on executing existing software, we aim to demystify the "black box" and empower you to build symmetry-aware and physics-informed architectures from the ground up. Whether you are a graduate student, a structural biologist, a beamline scientist, a theoretical crystallographer, a developer or a data scientist working with crystallography groups, you will gain the critical skills necessary to frame problems effectively. Join us to develop the expertise needed to lead the next generation of data-driven structural science.
Program at a Glance
Lectures:
History & Evolution of AI in Crystallography.
AI & Machine Learning Foundations.
AI Tools for Structure Determination
Crystallographic Databases, Data Standards, and Their Role in AI/ML
Mathematical Foundations of Machine Learning Algorithms
From CIF to ML-Ready Data: Metadata Annotation, CIF Libraries, and COD Workflows
Deep Learning for the Crystallographic Phase Problem: Applications from small molecules to macromolecules
Mathematics of Data Quality, Bias, and Structural Representation in Crystallographic AI
Practical AI/ML Applications in Materials and Crystallographic Analysis
Machine Learning for Automated Decoding of Crystals from XRD Patterns
Hands-on Tutorials and Programming Sessions:
Combining rule-based decision-making with LLMs.
Guardrails for LLMs when used for decision-making.
Invariant-based protein structure comparisons and 3D visualization of local protein structure evaluations.
XtalOpt evolutionary algorithm for crystal structure prediction
Practical representation of the crystallographic phase problem for supervised deep learning.
About this Event
The school is organized by the IUCr Commission on Crystallographic Computing as a satellite event ahead of the IUCr 2026 Congress, which will be held in Calgary from August 11th to 18th, 2026. Transportation will be provided from Lethbridge to the main Congress site in Calgary on August 11th, and from Calgary to Lethbridge on August 8th. The school is supported by the following IUCr Commissions:
IUCr Commission on Mathematical and Theoretical Crystallography, IUCr Commission on Crystallographic Teaching, IUCr Commission on Crystallography of Materials, IUCr Committee on Data, IUCr Commission on High Pressure
Proudly Supported by
We appreciate the generous support of our sponsors, who advance innovation in crystallography and help the next generation of researchers apply AI to challenges in drug discovery and materials science.
Accommodation
Participants are encouraged to book on-campus accommodation at Lux Hotel, which offers a range of affordable options, from 1-room to 4-room suites. Participants may share a suite with other participants or family members if travelling together. To book a suite, one participant should make the reservation for the entire unit and coordinate with their roommates. NOTE: The local organizers will facilitate check-ins for weekend arrivals. Participants may also arrange their own accommodation off-campus.
Participants who apply for a bursary should not book accommodation until a decision has been made about their bursary application.
Child Care Options
We recognize that access to reliable childcare is a critical factor for participants travelling with children. The following options are available:
Prerequisites
Participants must bring a laptop to run the tutorials. Cloud-based GPU resources will be available. WIFI connections via EDUROAM will be available. To get the most out of the hands-on tutorials and collaborative sprints, the following additional requirements are recommended:
Crystallography concepts.
Python Programming. If you are new to Python, please review Python Tutorial, Numpy Tutorial and Pandas Tutorial before the school.
Basic Math. Matrices, vectors, derivatives/gradients, etc.
Equity, Diversity, Inclusion / Code of Conduct
Guided by the policies of the International Union of Crystallography (IUCr), we are committed to fostering a global community that exemplifies respect, integrity, and collegiality. The IUCr strives to achieve gender balance across all its institutions and activities, ensuring that its membership, leadership, and scientific activities reflect the diverse makeup of the international crystallographic community. This commitment extends to ensuring broad geographic representation and removing barriers to professional advancement for all groups. This school adopts the IUCr Code of Conduct to ensure a welcoming, inclusive and harassment-free environment where scientists worldwide can associate freely and participate in international cooperation without discrimination.
Location
University of Lethbridge Campus
4401 University Drive West
Lethbridge, Alberta
Canada, T1J 5J1
Contact us
If you have any questions, please contact michel.fodje@lightsource.ca
