PhD Position in Agentic AI for Autonomous Materials Discovery in Next-Generation Energy Devices

IREC - Institut de Recerca en Energia de Catalunya; Barcelona; Presencial; EUR 18 000 - 24 000; Tempo integral

Resumo da oferta

IREC – Institut de Recerca en Energia de Catalunya in Barcelona invites applications for a PhD Position in Agentic AI for Autonomous Materials Discovery in Next-Generation Energy Devices. The role involves developing AI/ML methods to autonomously explore and optimize materials for advanced energy devices, building workflows and validating discoveries with experimental data.

Contributors will publish in peer-reviewed journals, present at conferences, and support open, reproducible research tools.

Qualificações

• Strong background in AI/ML with agent-based systems experience.
• Knowledge of computational materials science, chemistry, physics, or related fields.
• Proficiency in Python or Julia and data analysis.
• Master’s degree qualifying for PhD enrollment.
• Fluency in English; Catalan or Spanish knowledge is a plus.

Responsabilidades

• Build computational workflows for AI-driven discovery.
• Integrate experimental and simulation data.
• Collaborate with materials scientists and engineers.
• Publish in peer-reviewed journals and present at conferences.
• Contribute to project reports and proposals.

Conhecimentos

AI/ML

Agent-based systems

Data analysis

Workflow automation

Formação académica

Master’s degree (or equivalent) in engineering/physics/chemistry/computer science

Ferramentas

Python

Julia

Descrição da oferta de emprego

Company Description IREC – Institut de Recerca en Energia de Catalunya – is the public Catalonia Institute for Energy Research, attached to the Department of Territory, Housing and Ecological Transition, with participation from the Department of Research and Universities. As a CERCA and TECNIO-accredited center created in 2008, IREC focuses on sustainable development and strengthening industrial competitiveness in the energy sector. The institute conducts medium- and long-term research, driving innovation and new technological products in key energy domains. IREC also promotes knowledge transfer and public dissemination of research outcomes, working closely with government, universities, and industry. Its research departments cover areas such as solar energy materials and systems, nanoionics and fuel cells, functional nanomaterials, energy storage and catalysis, power systems, energy systems analytics, and climate-neutral buildings and communities.
Role Description The PhD Position in Agentic AI for Autonomous Materials Discovery in Next-Generation Energy Devices is a full-time, on-site role based in Barcelona. The PhD candidate will develop and implement agentic AI and machine learning methods to autonomously explore, design, and optimize materials for advanced energy devices. Day-to-day tasks include building computational workflows, integrating experimental and simulation data, and collaborating with materials scientists and engineers to validate AI-driven discoveries. The role involves publishing research in peer-reviewed journals, presenting at conferences, and contributing to project reports and proposals. The candidate will work within IREC’s interdisciplinary research environment, participate in group meetings, and support the development of open, reproducible research tools and datasets.
Qualifications

• Strong background in artificial intelligence and machine learning, preferably with experience in agent-based systems and autonomous experimentation.
• Knowledge of computational materials science, chemistry, physics, or related fields, including modeling and simulation of materials and energy devices.
• Proficiency in scientific programming (e.g., Python, Julia, or similar) and experience with data analysis, model development, and workflow automation.
• Ability to design and conduct rigorous research, interpret complex results, and communicate findings clearly in written and oral form.
• Master’s degree (or equivalent) in engineering, physics, chemistry, computer science, materials science, or a closely related discipline, qualifying for PhD enrollment.
• Interest in sustainable energy technologies and interdisciplinary collaboration with experimental and theoretical teams.
• Fluency in English for research communication; knowledge of Catalan or Spanish is an asset but not mandatory.
• Capacity to work independently and as part of a diverse team, demonstrating initiative, critical thinking, and strong organizational skills.