FAIR Chemistry
Register

Hybrid workshop | ICIQ Auditorium and online

FAIR Data in
Chemistry:
Current Trends FAIR Data
in
Chemistry:
Current
Trends

A focused workshop on FAIRification, metadata, semantic resources, interoperable chemical data ecosystems, and HPC-enabled chemistry workflows.

Register free of charge View provisional programme
Date 23 October | International Mole Day
Format In person and online
Capacity Limited to 50 participants
Registration Deadline: 11 September

Connecting chemistry data, computation, and reuse

Advanced instrumentation and data-intensive experimental techniques are producing large, complex datasets across the chemical sciences. These data, together with simulations and derived results, are now an essential component of HPC-enabled chemical research.

This workshop addresses the state of the art in curation, management, and FAIRification of experimental and computational chemistry data, with examples from initiatives including ioChem-BD, Chemotion and EOSC-related projects.

The event is aimed at researchers in chemistry and materials science, data stewards, infrastructure providers, data scientists, ontology developers, HPC users, and Open Science professionals.

Why 23 October

The workshop meets on International Mole Day, a fitting date for a practical conversation about making chemical knowledge measurable, connected, and reusable.

01 FAIR data practices
02 Metadata schemas
03 Ontologies and semantic resources
04 Interoperable chemical data ecosystems
05 Research data management
06 HPC-enabled chemistry workflows
07 Open Science initiatives
08 Chemical knowledge bases

Registration

Participation is free of charge. Registration is required for both attendance modes, and in-person places are limited.

Registration deadline: 11 September

In-person attendance is limited to 50 participants.

Call for Short Talks

Participants are invited to submit a short abstract by email to fairchemistry@iciq.es if they would like to contribute a short talk. Selected contributions will be presented as 7-minute talks followed by a 3-minute Q&A.

Programme

The programme is provisional and subject to change. A more detailed version will be published soon

09:00 - 09:30
Registration
09:30 - 10:05
Beyond FAIR: AI Readiness in Science with FAIR data (Dr. Mercè Crosas, Barcelona Supercomputing Center, BSC)
10:05 - 10:40
The Chemical Methods Ontology from text-mining to annotating experiments (Dr. Colin Batchelor, Royal Society of Chemistry, RSC)
10:40 - 11:00
Coffee Break
11:00 - 11:35
Reaction Model MetaData: Making Reaction Mechanisms More Transparent and Reusable (Dr. Florian Solbach, RWTH Aachen University)
11:35 - 12:10
Crafting Practical Ontologies for Data-Driven Chemistry (Dr. Diego Garay, Instituto de Micro y Nanotecnología, IMN-CNM-CSIC)
12:10 - 12:45
Chemotion as part of the landscape of research data infrastuctures in NDFI4Chem (Dr. Nicole Jung, Karlsruhe Institute of Technology, KIT)
12:45 - 14:30
Lunch Break
14:30 - 14:45
Advanced computing resources for your research through RES (Marta Rendé and Enric Ponce, Barcelona Supercomputing Center, BSC)
14:45 - 15:20
Molecular dynamics data bank. Current status of the European repository for biosimulation data (Dr. Adam Hospital, Institute for Research in Biomedicine, IRB Barcelona)
15:20 - 15:55
ioChemBD: FAIR Data Management for Computational Chemistry (Dr. Gabi Dias, Institute of Chemical Research of Catalonia, ICIQ)
15:55 - 16:30
Coffee Break
16:30 - 17:00
To be defined (30 min)
17:00 - 17:30
Closing Session & Next Steps

Venue and Online Participation

The event is hybrid, with in-person participation at ICIQ and online access for remote attendees.

In-person attendance

Institute of Chemical Research of Catalonia (ICIQ), Auditorium.

Capacity is limited to 50 participants. Registered attendees will receive practical venue details before the event.

  • Designed for discussion across research, data stewardship, and infrastructure teams.
  • Networking moments are built into the morning, lunch, and closing sessions.

Online attendance

Remote participants will join through the online event platform.

The access link will be sent to registered participants ahead of the workshop.

  • Online access follows the same programme as the ICIQ auditorium sessions.
  • Questions and discussion details will be shared with registered participants.

Supported by

RES SCQ Severo Ochoa Ministerio de Ciencia, Innovación y Universidades and Agencia Estatal de Investigación ICIQ ioChem-BD
OSCARS and Funded by the European Union

Updates

Speaker names, lecture titles, and final logistics will be added as the programme is confirmed.

Speakers

Invited speakers and session chairs from chemistry data, HPC, and Open Science initiatives will be announced in a future update.

Lecture titles

Talk titles will be added to the programme once each session moves from theme to confirmed contribution.

Practical information

Final joining instructions will cover ICIQ arrival details, online access, and any last programme adjustments.