Postdoctoral Researcher in Artificial Intelligence for Materials Discovery

• 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).

Do you have experience in Python?, Do you have a Master's degree?, * Education: Ph.D Degree in Computer Science, Engineering, Mathematics, Physics, or equivalent experience.

Demonstrated experience in Artificial Intelligence for Science is a plus.

• Knowledge and Professional Experience:

We are seeking a highly motivated researcher to lead the computational core of our platform. We want candidates with strong backgrounds in:

Machine Learning & Optimization: Practical expertise in Gaussian Processes and Bayesian Optimization (BO). Experience with custom kernels and physics-informed surrogate modeling is highly valued.

Generative AI & LLMs: Ability to collaborate with and develop Agent Co-Scientists using LLMs and RAG pipelines for literature and lab-data querying.

Software Engineering & MLOps: Proficiency in Python and commitment to good software practices (version control, reproducible code, and CI/CD). You will be responsible for maintaining a "Black Box Digital Twin" of the experimental system.

Autonomous Lab Integration: Interest or experience in Lab Automation. You will collaborate on the automatic acquisition of data, integrating Opentrons pipetting systems and automated characterization from our partners at IREC into the AI platform.

Expertise in building FAIR-by-design scientific data architectures, semantically indexing heterogeneous data (DFT/MD simulations + experimental logs) is an advantage.

• Personal Competences: Independence and team working capacities.

• Salary will depend on qualifications and demonstrated experience.
• Support to the relocation issues.
• Life Insurance.
• Work-Life Balance and Flexibility with flexible work schedules
• 28 holidays per year
• Flexible compensation plan: tax advantages contracting some products (health insurance, childcare, training, among others.)
• Training activities: languages, mentoring programme, wellbeing programme.
• International environment

Estimated Incorporation date: as soon as possible

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 (2014-2018 and 2018-2022 and 2023-2026). 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). 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.