Postdoctoral Fellow – Atomistic Simulations and AI Materials Design

Offer Description

The SUME research group at Vrije Universiteit Brussel (VUB), invites applications for a Postdoctoral Fellow position in the fields of atomistic simulations, machine‑learned force fields, and artificial intelligence (AI). The successful candidate will lead the development of a computational platform that unifies first‑principles methods, classical molecular simulations, and cutting‑edge AI techniques including graph neural networks (GNNs) and large language models (LLMs) to accelerate experimental design and discovery of novel materials.

The research spans quantum mechanics, statistical physics, and deep learning and aims to enable AI‑guided predictions of synthesizable and functional materials such as energy storages, catalysts, smart‑alloys, and energy‑relevant compounds. The position is embedded in an interdisciplinary and collaborative environment with active interactions across experimental groups and national and European laboratories.

E‑mail:

Engineering, Physics, and Chemistry PhD or equivalent.

• A PhD in Materials Science, Physics, Chemistry, Chemical Engineering, Computer Science, or a related field.
• Extensive knowledge of first‑principles atomistic simulations with packages such as VASP, Quantum ESPRESSO, LAMMPS, and GROMACS.
• Experience in machine‑learned force fields, graph neural networks, and large language models.
• Proficiency in workflow tools (e.g., ASE), HPC environments, Python, Git, and Conda packaging.
• Data integration and surrogate modeling using experimental and computational datasets.
• Interdisciplinary collaboration and mentoring of MSc students and PhD researchers.

• Conduct high‑throughput DFT calculations and manage large‑scale materials datasets.
• Develop GNN architectures for predicting materials properties from atomic graphs.
• Train and deploy machine‑learned force fields for MD simulations and rapid screening.
• Fine‑tune or pre‑train LLMs for generation and analysis of materials structures, synthesis protocols, and characterization outputs.
• Build pipelines for combining experimental and simulated data for inverse design.
• Provide real‑time computational feedback to experimental collaborators for synthesis and characterization.
• Lead manuscript writing, conference presentations, and contributions to open‑source repositories.
• Mentor Masters and PhD students, and participate in grant proposal development.

• Collaborate on interdisciplinary proposals.
• Engage with experimental groups, industry partners, and international research communities.
• Attend international conferences and contribute to open‑source repositories.
• Access to cutting‑edge computing clusters and experimental characterization tools.

English – Excellent.

A postdoctoral position (100%) for a period of 3 years, starting with a 1‑year trial period. Challenging, dynamic, and stimulating work in three internationally renowned research groups. State‑of‑the‑art facilities and equipment. A multicultural and international work environment. Working and living in Brussels, the capital of Europe, one of the most cosmopolitan cities of the world.

Interested candidates should submit a single PDF file containing their curriculum vitae and three recent publications to Prof. Dr. Ir. Mesfin Haile Mamme via email , with the subject line “HORTA AIMD”.