Postdoctoral Researcher in Artificial Intelligence for Materials Discovery
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.
This role offers an unparalleled opportunity to lead the computational core of a cutting-edge AI4Science 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.
Main Tasks and responsibilities:
• 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).
Requirements:
• 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.
Summary of conditions:
• Full time work (37,5h/week)
• Contract Length: Temporary
• Location: Bellaterra (Barcelona)
• 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
How to apply:
All applications must be made via the ICN2 website and include the following:
1. A cover letter.
2. A full CV including contact details.
3. 2 Reference letters or referee contacts.
Deadline for applications: Application will be continuously reviewed.
Proyecto AIA2025-164488-C21financiado por MICIU/AEI/10.13039/501100011033
Equal opportunities:
At ICN2 we foster an inclusive and safe work environment, free from any form of discrimination—whether based on gender, sexual orientation, gender identity, age, origin, culture, religion, disability, or any other personal or social condition. We are committed to ensuring equal treatment and opportunities in all our processes, especially in recruitment, which is based solely on talent, experience, and ability. We implement proactive policies for inclusion and harassment prevention that reinforce our commitment to respect and fairness. If you share these values and are looking to grow in an open and diverse environment, ICN2 is ready to welcome you.