PSDI & Royce Materials Data Summit

Contribution List

4. Data analysis workflows, reproducibility and sharing with RO-Crate in Materials Galaxy

29/07/2026, 12:00

Tutorial

Tutorial (invited)

Room 1 Tutorials

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,...

20. Querying remote materials data sources

29/07/2026, 12:00

Tutorial

Tutorial (invited)

Room 2 Tutorials

Schedule TBA

5. Automated nanoparticle segmentation of TEM images and generation of synthetic databases with TEMPOS

Andrew Stewart (University College London)

29/07/2026, 15:00

Tutorial

Tutorial (invited)

Room 1 Tutorials

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...

23. From Data Silos to Linked Research Workflows: Hands-on with OpenSemanticLab and OO-LD

29/07/2026, 15:00

Tutorial

Tutorial (invited)

Room 3 Tutorials

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 using Python and LLM integration.

This tutorial is split in 3 parts.

• Part 1: A single...

6. How to use CrystaLLM-pi to predict crystal structures

29/07/2026, 15:00

Tutorial

Tutorial (invited)

Room 2 Tutorials

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...

28. Machine learning for materials science: A bittersweet lesson

Keith Butler

30/07/2026, 10:15

Talk (invited)

Keynote talk

24. Introduction to the Physical Sciences Data Infrastructure

Brian Matthews

30/07/2026, 11:25

Talk (invited)

Invited talks

25. Introduction to segmenting TEM images via machine learning and synthetic data

Andrew Stewart (University College London)

30/07/2026, 11:55

Tutorial (invited)

Invited talks

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...

21. Large Language Model Agents for Materials Research Workflows

30/07/2026, 12:25

Talk (invited)

Invited talks

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...

26. TBA

Christoph Eberl

30/07/2026, 15:40

Talk (invited)

Invited talks

11. A Whole New Lab: Exploring ELNs and Digital Transformation

30/07/2026, 16:10

Digital research tools

Talk (invited)

Invited talks

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...

22. People are infrastructure: the strategic case for open simulation science.

31/07/2026, 10:10

Talk (invited)

Keynote talk

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...

29. (StC) Digital transformation at Royce

Stuart Kitney

31/07/2026, 10:55

Talk (invited)

Invited talks

30. TBA

Robert Quarshie

31/07/2026, 11:50

Talk (invited)

Invited talks

31. TBA

Jesper Friis

31/07/2026, 12:20

Talk (invited)

Invited talks

41. Multimodal AI for Materials Design

31/07/2026, 15:00

Talk (invited)

Invited talks

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...

19. ICAT: metadata cataloguing for scientific facilities

Patrick Austin (STFC)

31/07/2026, 15:30

Talk (invited)

Invited talks

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...

35. Applications of Galaxy workflows at STFC

Patrick Austin (STFC)

Poster (invited)

Poster lightning talks

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...

42. Impact of graphene nano platelets on recyclability and properties of polymer 6 nanocomposite

Other

Poster

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...

37. Modernising the CCP-NC NMR Database: Towards FAIR and AI-Ready Materials Data

Poster (invited)

Poster lightning talks

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...

34. Oxygen Vacancy–Engineered MOF-Derived Nickel ferrite Nanorods Heterojunctions for Enhanced Amines Sensor detection

Other

Poster

Poster lightning talks

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...

39. PeerLadder – a national peer mentoring initiative supporting underrepresented dRTP leaders

Other

Poster

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...

44. PSDI Community Data Collections

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...

46. Relevance of the battery passport and digital product and materials passports to engineering and physics research data infrastructures in Europe

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...

38. RSpace: Where materials workflows meet research data management

Poster (invited)

Poster lightning talks

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...

43. Simplifying Data Deposition to a few Clicks with BioSim Data Resources

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...

45. Standards-driven FAIR metadata across Horizon Europe projects

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...

27. TBA

Samantha Pearman-Kanza

Talk (invited)

Invited talks

32. TBA

Talk (invited)

Invited talks

33. TBA

Patrick Austin (STFC)

Talk (invited)

Invited talks

40. Vibe Check: From Vibe Coding to Validation in Hybrid Graphene-Based Nanocomposites

Data-driven applications of AI

Poster

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...