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29/07/2026, 12:00
This tutorial introduces the Research Crate Object (RO-Crate), Galaxy and reproducible workflows in Materials Science. We begin with RO-Crate and applications in research, narrowing the scope to Materials. Moving to the practical element of the tutorial, we demonstrate usage of RO-Crates by reproducible workflows on the Galaxy platform with Materials Galaxy where participants will create, run,...
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29/07/2026, 12:00
In this tutorial we introduce the [OPTIMADE][1] API specification for querying and retrieving data from several [materials data providers][2].
We begin in the browser and move to Python computational notebooks, introducing the [OPTIMADE Python tools][3].
Towards the end of the tutorial, time permitting, we introduce [marimo][4] as an alternative computational notebook to Jupyter notebook...
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29/07/2026, 15:00
Note that this session unfortunately has been cancelled due to unforeseen circumstances.
This hands-on tutorial introduces OpenSemanticLab (OSL) as an integrated OpenSource platform for research data management, combining ELN, LIMS, and workflow support. Participants will learn how to model data using Object-Oriented Linked Data (OO-LD) and build simple linked data applications...
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Andrew Stewart (University College London)29/07/2026, 15:00
Motivation
Quantitative analysis of nanoparticle populations from transmission electron micrographs remains a bottleneck in materials characterisation: manual segmentation is slow, subjective, and poorly scalable to the large datasets demanded by modern synthesis workflows. TEMPOS (Transmission Electron Microscopy Particle Outline Segmentation) addresses this through an...
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29/07/2026, 15:00
Full title: How to use CrystaLLM-pi to predict crystal structures with desired functional properties, or matching experimental data and adapt the model to your own data
In this tutorial, we will cover how the user can load up and make predictions with pre-packaged deep learning models to generate materials structure with a target...
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Keith Butler30/07/2026, 10:15Talk (invited)
According to Rich Sutton in his influential essay The Bitter Lesson, "researchers seek to leverage their human knowledge of the domain, but the only thing that matters in the long run is the leveraging of computation." This stark claim runs counter to the instincts of most practicing scientists, for whom domain knowledge and inductive biases have a privileged status. In this talk I will...
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Brian Matthews30/07/2026, 11:25Talk (invited)
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Andrew Stewart (University College London)30/07/2026, 11:55Tutorial (invited)
Supervised segmentation of nanoparticles in TEM images is held back by annotation: hand-labelling is slow, subjective, and hard to reproduce, the very opposite of FAIR. TEMPOS (Transmission Electron Microscopy Pipeline for Object Segmentation) inverts the problem. Rather than annotate experimental images, it generates physically informed synthetic micrographs whose ground truth is known by...
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Jan Janssen (Max Planck Institute for Sustainable Materials)30/07/2026, 12:25Talk (invited)
Large language models (LLMs) are emerging as a new interface between researchers, scientific data, and computational tools. In materials science, they offer opportunities to simplify access to complex workflows, accelerate data-driven research, and support inverse materials design. However, the reliability and scientific utility of LLMs depend critically on the availability of standardized...
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Christoph Eberl30/07/2026, 15:40Talk (invited)
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Dr Samantha Pearman-Kanza (University of Southampton)30/07/2026, 16:10
Electronic Lab Notebooks (ELNs) are becoming an increasingly important part of the digital research landscape. They have evolved from basic digital versions of paper notebooks to fully fledged systems that (if implemented properly) can help researchers improve collaboration, reproducibility, and FAIR (Findable, Accessible, Interoperable, and Reusable) data practices. Yet the introduction of...
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Nicola Marzari (EPFL/PSI and U. of Cambridge)31/07/2026, 10:10Talk (invited)
Scientists and policymakers have learned how to make long-term strategic investments in singular physical infrastructures. Particle accelerators, fusion reactors and space telescopes are conceived, built and operated through coordinated programmes spanning decades. Such investments are essential to scientific health, whether they are curiosity-driven or their societal returns lie far in the...
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Stuart Kitney31/07/2026, 10:55Talk (invited)
The UK's investment in Materials 4.0 is skewed: of nearly 6,000 identified projects, over 95% target algorithms and digital tools, while barely 5% address the data ontologies, measurement protocols and shared infrastructure that make those tools trustworthy. AI models, digital twins and autonomous laboratories are only as good as the characterisation data feeding them, and volume cannot...
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Dr Robert Quarshie (Head of Materials and Manufacturing, Innovate UK Business Connect)31/07/2026, 11:50Talk (invited)
Continual improvements in data collection, processing, and secured management are required to harness the full potential of AI and other digital technologies. The talk will touch on Innovate UK Business Connect’s place in the UKRI system and how we support innovation from early ideas through to scale. I will share examples of how we are supporting materials, manufacturing and digital...
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Jesper Friis31/07/2026, 12:20Talk (invited)
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Xianyuan Liu (University of Sheffield)31/07/2026, 15:00Talk (invited)
Artificial intelligence (AI) is accelerating materials prediction and design by enabling efficient exploration of chemical and structural spaces, with particular promise for novel materials discovery. However, novelty in materials discovery encompasses chemical plausibility, structural distinctiveness, property relevance and experimental realisability, making AI-driven novelty claims difficult...
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Patrick Austin (STFC)31/07/2026, 15:30Talk (invited)
ICAT is a flexible solution for managing scientific metadata and data from a wide variety of domains following the FAIR data principles. In addition to the core service providing relational models for scientific and administrative metadata, there are a number of additional components that extend the functionality to provide web-based user interfaces, DOI minting and landing pages, plugin-based...
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Poster (invited)
Accurate prediction of excited-state energetics is essential for the rational design of organic semiconductors that enable next-generation optoelectronic technologies.(1) It is also a prerequisite for reliable machine-learning workflows, which depend on high-quality reference data to learn physically meaningful structure–property relationships.(2) Yet widely used single-reference methods, most...
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Patrick Austin (STFC)Poster (invited)
There are a broad range of activities and processes that can be described as computational workflows, and perhaps an even broader range of software to manage these workflows. At STFC, one solution in use is Galaxy, a web-based workflow management platform with a focus on reproducibility and provenance tracking.
Despite originating in the Bioinformatics community, Galaxy is domain agnostic...
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OtherPoster
Mechanical recycling serves as a viable approach to enhance the sustainability of engineering thermoplastics, yet repeated processing can impact their microstructure and mechanical properties. This research examines how graphene nanoplatelets (GNPs) affect the structural and mechanical characteristics of polyamide 6 (PA6) during successive mechanical recycling. Both pure PA6 and PA6 with GNPs...
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Poster (invited)
The increasing scale and complexity of computational materials datasets demand research infrastructure that supports not only data discovery, but also rich metadata, interoperability, reproducibility and data reuse. The CCP-NC NMR Database is a community resource providing access to first-principles solid-state NMR calculations for a wide range of crystalline materials and is being developed...
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Metal-organic frameworks (MOFs) are advantageous as sensing materials due to their distinct morphologies, high surface area, and the simplicity of calcination for removing sacrificial MOF scaffolds. Oxygen vacancies (Ovs) in metal oxides can be created efficiently by subjecting these materials to thermal annealing in an inert atmosphere. This process enhances the defect density within the...
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OtherPoster
PeerLadder is a new peer-mentoring initiative – a national programme to support leadership development and empower underrepresented digital Research Technical Professionals (dRTPs) to climb the leadership ladder together – building confidence, community, and inclusive leadership across UK research-performing organisations.
dRTPs play a critical role in enabling innovative data-driven...
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Poster (invited)
Community Data Collections is a research data curation platform developed as part of the Physical Sciences Data Infrastructure (PSDI), built on InvenioRDM and deployed on Kubernetes. It provides a flexible, standards based home for domain specific research data communities, each with tailored metadata schemas, deposit forms, and curation workflows, while ensuring that data across the platform...
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Poster
Materials are in the supply chain of manufacturers, so that materials data play a crucial role for the digital product passport, e.g., in the form of life cycle analysis data and metadata or as a dedicated digital materials passport. The different regulations and standards that put in place the various brands of digital product passports will also play out in the form of requirements on...
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Poster (invited)
This poster describes how RSpace, a research orchestration platform that connects data from instruments and samples to research documentation, and integrates with a broad ecosystem or research and research data management tools, incorporates support for materials science workflows.
Four workflows are described:
Chemistry workflows including chemical structure import, creation and...
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Poster
Contributors: Bernd Bayerlein (BAM), Marek Cebecauer (Heyrovsky Institute), Jesper Friis (SINTEF), Emanuele Ghedini (University of Bologna), Patrick Lambrix (Linköping University), Simon Stier (Fraunhofer ISC)
A new European initiative, MaterialsCommons (1), has launched in June 2026 to bring together shared digital resources, such as data and workflow tools, to form a connected European...
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Poster (invited)
The reproducibility, interoperability, and long-term utility of molecular dynamics (MD) simulations are frequently hindered by heterogeneous output formats, disparate metadata vocabularies, and the lack of automated, user-friendly deposition pipelines. To address these challenges, we present an integrated, open-source suite of data tools within BioSimDR (Biomolecular Simulation Data...
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Poster
In this poster we present two examples of our recent work making use of semantic technologies for materials related projects: first, a web application for materials data integration from different web-based sources, then the automated generation of D-CAT datasets starting from given files/folders, keeping the structure as provided by the users.
The DOME 4.0 (1) project has developed an...
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Data-driven applications of AIPoster
Artificial intelligence is rapidly changing how materials research is conducted, not only through machine learning models but also through emerging AI-assisted research practices such as vibe coding, where natural-language interaction is used to develop data-analysis, visualisation and modelling tools. This work presents a human-in-the-loop AI workflow developed to support the design and...
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