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Politecnico di Torino

Just Landed

Postdoctoral Position in AI-Guided Materials Discovery for Batteries Politecnico di Torino in Italy

Degree Level

Postdoc

Field of study

Computer Science

Funding

Available

Deadline

Feb 1, 2027

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Country

Italy

University

Politecnico di Torino

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Keywords

Computer Science
Chemical Engineering
Materials Science
Energy Storage
Molecular Dynamics
Uncertainty Analysis
Density Functional Theory
Atomistic Simulation
Physics
Computational Materials Science
ML
advanced battery materials

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About this position

The Multi-Scale Modeling Laboratory (SMaLL) at Politecnico di Torino is offering one postdoctoral position within the European Innovation Council (EIC) Pathfinder Open project IONFLUX.

The project focuses on AI-guided materials discovery for sodium batteries, specifically the development of adaptive catholytes based on NaI-AlCl₃-BiI₃ compositions. The successful candidate will contribute to a research program that combines atomistic simulation, graph neural networks, Bayesian optimization, sequential learning, and experimental feedback to derive actionable materials design rules.

Research activities include density functional theory-based molecular dynamics (DFT-MD) simulations, dataset creation and curation, predictive modelling of ionic conductivity, viscosity, and bismuth nanocluster formation energetics, and optimization strategies to recommend promising compositions for simulation and synthesis. The researcher will also work with consortium partners such as CNR and Fraunhofer to compare predictions with experimental data, quantify uncertainty, and refine models iteratively.

This postdoctoral appointment is one year long, with the possibility of a one-year extension. It is a full-time position located at Politecnico di Torino in Turin, Italy, within the Energy Department and the SMaLL laboratory. The position is funded through Horizon Europe - EIC.

Applicants should hold a PhD or equivalent in a relevant area such as engineering, physics, chemistry, materials science, applied mathematics, or computer science. Experience in computational materials science, atomistic simulation, or machine learning for physical sciences is expected, together with strong scientific programming skills. Knowledge of DFT-MD, graph neural networks, atomistic machine learning, Bayesian optimization, active learning, or uncertainty quantification is particularly valuable.

English proficiency at an excellent level is required. The role is suited to candidates interested in interdisciplinary research at the interface of materials science, simulation engineering, and AI for energy storage.

Application deadline: 1 February 2027. Applications should be submitted by email to [email protected].

Funding details

Available

What's required

Applicants should have a PhD or equivalent in engineering, physics, chemistry, materials science, applied mathematics, or computer science. They should have demonstrated research experience in computational materials science, atomistic simulation, or machine learning for the physical sciences. Strong scientific programming skills and the ability to develop, validate, and document computational research workflows are required. Expertise in one or more of the following is desired: DFT-based molecular dynamics, graph neural networks, atomistic machine learning, Bayesian optimization, active learning, or uncertainty quantification. The ability to conduct independent research and collaborate across disciplines is required; experience combining computational predictions with experimental observations would be particularly valuable. Excellent English is required.

How to apply

Email [email protected] with your application. Use the subject line provided in the apply-now link if available. Review the position details at the job page before applying.

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