Postdoctoral Researcher in Artificial Intelligence Materials Discovery

Organisation/Company Institut Català de Nanociència i Nanotecnologia Research Field Computer science Engineering Technology Chemistry Mathematics Physics Researcher Profile Recognised Researcher (R2) Positions Postdoc Positions Final date to receive applications 24 Mar 2026 - 23:59 (Europe/Madrid) Country Spain Type of Contract Temporary Job Status Full-time Hours Per Week 37.5 Is the job funded through the EU Research Framework Programme? Not funded by a EU programme Is the Job related to staff position within a Research Infrastructure?

No

As a flagship research center in nanoscience and nanotechnology, our mission is to open and explore new frontiers of knowledge at the nanoscale, and bring value to society in the form of new understanding, capabilities and innovation, while inspiring and providing broad training to the next generations of researchers. Our values are Commitment, Collaboration and Transformation.

Our research lines focus on the newly-discovered physical and chemical properties that arise from the behaviour of matter at the nanoscale. ICN2 has been awarded with the Severo Ochoa Center of Excellence distinction for three consecutive periods  and  and ). ICN2 comprises 20 Research Groups, 7 Technical Development and Support Units and Facilities, and 2 Research Platforms, covering different areas of nanoscience and nanotechnology.

Job title: Postdoctoral Researcher in Artificial Intelligence for Materials Discovery

Research area or group: Artificial Intelligence Platform and Inorganic Nanoparticles Group

Description of Group/Project: The position is part of the MAIAMI project - Multimodal Artificial Intelligence Platform for Accelerated Materials Innovation, which aims to transform the discovery and optimization of high-performance functional materials through a fully integrated, interpretable AI platform. MAIAMI aims to establish a paradigm shift in materials science by embedding mechanistic AI agents into physical experimentation cycles, enabling rapid, transparent, and reproducible design of advanced electrocatalysts.

The position will be part of the Artificial Intelligence Platform (Led by Dr. Andrés Henao) and the Inorganic Nanoparticles Group at ICN2 (Led by Dr. Neus G. Bastús). It focuses on the rational design and synthesis of advanced inorganic nanomaterials through wet-chemistry colloidal routes, enabling precise control over size, morphology, composition, and structural complexity.

This role offers an unparalleled opportunity to lead the computational core of a cutting‑edge AI4

Science project, specifically focusing on the intersection of advanced machine learning and sustainable catalysis discovery. The primary incentive of this Postdoctoral Fellowship is the chance to contribute to multiple high-impact publications and conference presentations, driving fundamental breakthroughs in High‑Entropy Alloy design. The successful candidate will work in a highly collaborative, multidisciplinary environment with chemists, electronic engineers, and domain scientists.

• Develop the MMPI-BO (Multimodal Physics-Informed Bayesian Optimization) optimization engine.
• Implement and fine‑tune LLM Agents for hypothesis generation and protocol suggestions.
• Design and manage a structured, FAIR‑compliant knowledge base for materials discovery.
• Contribute to the development and application of the Automated Characterization Platform.
• Writing of research publications for peer‑reviewed journals and dissemination of the research at national and international conferences.
• Curation and maintenance of the FAIR Knowledge Base, ensuring all experimental and simulation data is searchable and reusable.
• Professional‑grade Python skills with a focus on maintenance. You will be responsible for the long‑term health of our code repositories and the versioning of models and data (Git, DVC, MLflow).

• Education: Ph.D. Degree in Computer Science, Engineering, Mathematics, Physics, or equivalent experience.
• Knowledge and Professional
  
  Experience:
  
  
• Personal Competences: Independence and team working capacities.

Demonstrated experience in Artificial Intelligence for Science…