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Janine George’s seminar from June 5, 2025 is available to watch!
In her talk, "Materials Design Using Chemical Heuristics, Workflows, and Machine Learning", she explores how automated workflows and analysis tools enable large-scale quantum-chemical bonding analysis and support the development of machine-learning models and intuitive understandings of material properties.
Watch the full recording on our YouTube channel.
On July 2-3, 2025 the FAIRmat community gathered for the sixth time to celebrate research data management (RDM) and its role in accelerating scientific discovery. This time, the focus was on AI- and ML-driven materials science and how the FAIR data principles make research data "AI-ready". FAIRmat domain experts and NOMAD users shared their insights and experiences on using NOMAD in next-generation materials discovery.
The morning sessions featured ten talks across four key topics:
- Harnessing Data-Driven Methods in Materials Discovery
- Exploring AI & ML in Simulations, Databases, and Computational Workflows
- AI & ML Activities Across NFDI Consortia
- Language Models for Materials Science
Recordings of the talks will be available soon on our YouTube channel.
As always, hands-on sessions were an integral part of the Users Meeting. This time, the participants engaged with the NOMAD ecosystem through two workshops:
- Role-Based NOMAD Usage and Development led by Joseph Rudzinski and Hampus Näsström
- Large Language Models for Scientific Data Extraction led by Mara Schilling-Wilhelmi and Sharat Patil
A highlight of the event was the direct and informal interaction with NOMAD developers and FAIRmat experts. Participants could get support for their specific challenges – even faster than on our Discord channel!
The event would not be complete without a poster sessions. We thank all participants for their contributions and for their openness in strengthening the growing community of researchers advancing FAIR data practices and AI-driven materials science. You can find the full list of contributions on the website.
We are grateful to the Bochum team for their kind invitation and warm hospitality at Ruhr-Universität Bochum.
Stay tuned for updates on the next Users Meeting later this year!
Once again, our team took part in the wonderful Long Night of the Sciences on June 28, 2025. We had the opportunity to engage with the public, present our ideas, and witness the genuine enthusiasm and curiosity of our visitors – an experience that was both inspiring and rewarding.
It was a pleasure to see the excitement of those who stopped by our booth and shared their creative responses to the research data management task and algorithm coding challenge.
We are grateful to our colleagues at CSMB for their excellent organization and support throughout the event.
We are looking forward to seeing you again next year!
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We are excited to announce the official release of the NOMAD Catalysis App, an interactive, domain-specific dashboard that empowers catalysis researchers with intuitive data visualization, advanced filtering, and targeted discovery tools.
Accessible via the latest release of the central NOMAD, the Catalysis App provides a new way to explore catalysis research data through customizable dashboards and interactive plots.
The App provides direct access to a growing collection of over 1,500 catalysis-related entries in NOMAD. With just a few clicks, researchers can:
- Search and filter data by reaction type, reactants, products, catalyst properties, preparation methods, or reaction conditions.
- Visualize performance metrics such as conversion and selectivity using interactive, customizable scatter plots.
- Navigate to original entries with detailed metadata for reproducibility and deeper analysis.
Whether you are benchmarking catalysts or searching for promising material systems, the Catalysis App helps you efficiently find and compare relevant data.
The Catalysis App is powered by the NOMAD Catalysis Plugin, which was developed under Task Area E2 (Heterogeneous Catalysis) of FAIRmat’s Area E (Use Cases). The plugin standardizes all data through a dedicated Schema Package that provides schemas to help structure catalyst sample and catalytic measurement information. These schemas ensure that data are consistently formatted and can be easily analyzed, contributing to more reliable and standardized research. Additionally, the plugin provides an example upload to guide new users in submitting their data.
The NOMAD Catalysis Plugin is now fully integrated into the central NOMAD. This enables research data to be uploaded and published directly in NOMAD using the developed schemas. These data can then be visualized through the App. This integration streamlines the research process further and promotes the dissemination of valuable catalysis data.
This release marks an exciting milestone for the catalysis research community, offering powerful tools for data visualization and analysis. We look forward to seeing how the NOMAD Catalysis Plugin can accelerate your research!
For full documentation, including installation, usage, and functionality, visit NOMAD Catalysis Plugin Documentation.
From May 27 to 30, the FAIRmat team participated in the E-MRS Spring Meeting 2025 at the Strasbourg Convention & Exhibition Centre. The event brought together over 2,300 attendees from the international materials science community.
Throughout the week, Siamak Nakhaie, Ahmed Mansour, and José Márquez Prieto welcomed visitors at the FAIRmat information booth. The booth drew significant interest from researchers across Europe and beyond. Many attendees discovered the NOMAD ecosystem for the first time and were eager to learn how it supports FAIR data practices in materials science — especially when they found out that NOMAD’s powerful tools and services are free.
Several visitors had already started integrating NOMAD into their research workflows. It was particularly rewarding to reconnect with returning participants who had created accounts, involved their teams, and were now considering local deployments of NOMAD Oasis.
The booth also sparked conversations about Data Management Plans (DMPs), and the legal aspects of handling research data. Many international guests appreciated FAIRmat’s accessible resources, especially as data management requirements continue to grow within funding frameworks worldwide.
Beyond the exhibition, the FAIRmat team contributed to the scientific program with a series of talks that showcased NOMAD’s role as a federated research data infrastructure. These presentations highlighted how NOMAD enables FAIR data management across various research domains — from managing laboratory workflows to advancing next-generation solar cell materials.
Our participation in the E-MRS Spring Meeting was a great success. We look forward to continuing the exchange of ideas, tools, and experiences in the future.
If you missed the seminar with Helge Stein on March 24, 2025, you can now watch the recording online. His lecture, "The Engineering of Research by Horizontal and Vertical Integration", is available on our YouTube channel.
We are excited to share that a new FAIRmat paper has just been published in Nature Chemistry!
The paper, titled "A framework for evaluating the chemical knowledge and reasoning abilities of large language models against the expertise of chemists", introduces ChemBench — a comprehensive benchmarking framework designed to assess the performance of large language models (LLMs) compared to trained chemists across a wide range of chemistry tasks.
Led by Kevin Maik Jablonka, the FAIRmat AI Toolkit task leader, the team of researchers addresses the critical need for systematic evaluation tools to understand the strengths and limitations of LLMs in the chemical sciences. In the absence of any existing standardized benchmarks tailored to chemistry, ChemBench fills a significant gap.
To develop ChemBench, the authors curated over 2,700 question–answer pairs covering a variety of chemistry topics and skill levels. They developed a web-based platform that can render molecules correctly, track evaluation progress, and host a public leaderboard, all while maintaining data privacy.
Crucially, the authors compared the performance of leading LLMs, both open-source and closed-source, against a group of 19 expert chemists, some of whom were permitted to use tools such as web searches to simulate realistic workflows. The results are striking:
"On average, the best models outperformed the best human chemists in this study — yet they also struggled with some basic tasks and often gave overconfident predictions."
Performance of models and humans on ChemBench-Mini
These insights highlight the impressive potential of AI in chemistry, as well as its current limitations. They also emphasize the importance of ongoing development and deployment of AI in chemistry, as well as potential changes in chemistry education and AI integration strategies.
To bring the power of the NOMAD ecosystem directly to researchers, we set off on the NOMAD Tour from May 19 to 22, with stops in Mainz, Darmstadt, and Heidelberg. Led by Hampus Näsström and Joseph F. Rudzinski, each event welcomed local research communities for an engaging introduction to the capabilities of NOMAD.
Each stop featured two parts. The first was an overview talk with an interactive Q&A, tracing NOMAD’s evolution from a repository for ab initio calculations to a robust, FAIR-compliant research data management ecosystem. The talks highlighted how NOMAD helps researchers streamline their workflows, ensure data quality, and meet modern open science standards.
The second part was a hands-on tutorial, allowing participants to explore NOMAD’s tools in depth. Attendees selected from four key focus areas: project and workflow management, Electronic Lab Notebooks (ELNs), plugin development, and local infrastructure setup. These sessions were tailored to both newcomers and experienced users, offering practical guidance and one-on-one support.
With enthusiastic participation in every city, the tour confirmed the growing interest in digital research infrastructure. We thank everyone who joined us on the road – and if you missed out, stay tuned. NOMAD may be coming to your city next!
The presentation slides are already available for download.
In our podcast series Pioneers in electronic-structure theory, FAIRmat host Miguel Marques speaks with leading figures who played a key role in developing the methods and codes that define electronic-structure theory today. This work includes pioneering density-functional theory and methods beyond to treat many-body effects in ground-state and excitations.
In the fourth episode, Miguel Marques interviews Giovanni Vignale, visiting professor at the National University of Singapore. Vignale shares personal insights from his student days, including his move from Italy to the USA for his PhD. He also reflects on how early-career research has changed since the 1980s. In the second part of the episode, Vignale discusses his writing beyond academic journals and his passion for sports.
Find the podcast on YouTube or enjoy the audio-only version on Spotify!
Last week, FAIRmat hosted the NFDI Physical Sciences joint colloquium with Prof. Isao Tanaka, who gave a lecture titled "Recommender System for Discovery of New Inorganic Compounds." If you missed it, you can now watch the recording on our YouTube channel!
