R1-PhD Position: Agentic AI for Autonomous Materials Discovery in Next-Generation Energy Devices

FUNDACIO INSTITU DE RECERCA EN ENERGIA DE CATALUNYA; España; On-site; EUR 24,000 - 30,000; Full time

Job summary

FUNDACIO INSTITU DE RECERCA EN ENERGIA DE CATALUNYA invites MSc graduates to join a transformative PhD project on agentic artificial intelligence for accelerated materials discovery. This 36-month scholarship combines AI-driven software with hands-on synthesis and characterization of oxide materials for solid-state batteries and solid oxide cells.

You will design, implement and benchmark agentic workflows, collaborate with international partners, and contribute to autonomous science at the

Qualifications

• MSc in Physics, Materials Science, Chemistry, Computer Science, Data Science, Engineering or related areas.
• Solid programming skills in Python.

Responsibilities

• Design, implement and benchmark agentic workflows.
• Carry out hands-on synthesis and characterization to validate AI-generated hypotheses.
• Collaborate with international teams to advance autonomous science.

Skills

Python programming

Machine Learning

LLM APIs

Data science

Lab automation

Git workflows

Communication

Education

MSc in Physics

MSc in Materials Science

MSc in Chemistry

MSc in Computer Science

MSc in Data Science

MSc in Engineering

Tools

PyTorch

LLM APIs

Git

Containers

Job description

FUNDACIO INSTITU DE RECERCA EN ENERGIA DE CATALUNYA

Organisation/Company FUNDACIO INSTITU DE RECERCA EN ENERGIA DE CATALUNYA Research Field Other Researcher Profile First Stage Researcher (R1) Positions Master Positions Application Deadline 24 Nov 2026 - 17:00 (Europe/Madrid) Country Spain Type of Contract Temporary Job Status Full-time 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

Offer Description

The Nanoionics and Fuel Cells Group is looking for a passionate MSc graduate to join a transformative PhD project in agentic artificial intelligence for accelerated materials discovery, within the strategic initiative DIREXTE. The research will focus on developing AI agents—built on large language models (LLMs), tool use and multi-agent orchestration—able to reason over scientific knowledge, formulate hypotheses, plan experiments, operate automated laboratory equipment and interpret the results, with the goal of discovering new complex oxide materials for solid-state batteries and solid oxide cells.

The PhD candidate will design, implement and benchmark agentic workflows that combine literature and database mining, machine learning, Bayesian optimization and active learning with closed-loop control of combinatorial synthesis and high-throughput structural and electrochemical characterization. A significant experimental component is an integral part of the project: the candidate will carry out hands‑on synthesis and characterization to validate AI‑generated hypotheses, generate high-quality data and close the discovery loop between virtual reasoning and real experiments.

This position offers a unique opportunity to work at the frontier between artificial intelligence and materials science, helping to build the scientific tools of the future while contributing to breakthrough advances in electrochemical energy technologies. The candidate will join a vibrant group with strong international collaborations and an ambition to redefine how materials are discovered. We seek a creative, proactive researcher with strong computational skills and a genuine interest in experimental work, excited to contribute to the emerging field of autonomous science.

• - Curriculum Vitae, specifying the completed degree and any relevant professional experience.
• - BSc and MSc transcripts.
• - Motivation letter explaining interest in the project and fit with the position.

Offer of job position:

We offer a 36-month PhD scholarship
framed within the strategic project DIREXTE. Salaries will follow IREC’s salary policy, adjusted to the candidate’s qualifications and experience.

The expected starting date is December 2026–January 2027.

Where to apply

E-mail [e-mail]

Requirements

Research Field Physics Education Level Master Degree or equivalent

Research Field Chemistry Education Level Master Degree or equivalent

Research Field Engineering Education Level Master Degree or equivalent

Skills/Qualifications

Qualifications and experience required (at the moment of start):

The call is open to candidates of any nationality fulfilling the following criteria:

• Hold a MSc in Physics, Materials Science, Chemistry, Computer Science, Data Science, Engineering or related areas.
• Solid programming skills in Python.

Preferred:

• Experience with machine learning and/or large language models (e.g., PyTorch, LLM APIs, agent frameworks such as LangGraph, retrieval-augmented generation, tool calling).
• Knowledge of methods for data-driven experimentation and decision-making (Bayesian optimization, active learning, reinforcement learning).
• Interest in materials science, electrochemistry and solid-state ionics, and willingness to carry out hands‑on laboratory work (synthesis and characterization of oxide materials).
• Experience with laboratory automation, instrument control or robotics, and with good software practices (Git, APIs, databases, containers).
• Good communication skills and ability to explain complex scientific ideas to colleagues from different backgrounds.
• Experience in collaborative or interdisciplinary research projects.