Doctoral researcher in AI for Science

About us

The University of Luxembourg is an international research university with a distinctly multilingual and interdisciplinary character.

The Faculty of Science, Technology and Medicine (FSTM) at the University of Luxembourg contributes multidisciplinary expertise in the fields of Mathematics, Physics, Engineering, Computer Science, Life Sciences and Medicine.
Through its dual mission of teaching and research, the FSTM seeks to generate and disseminate knowledge and train new generations of responsible citizens in order to better understand, explain and advance society and environment we live in.

Your role

We are seeking a highly motivated PhD candidate to join the IAS Audacity project AI4TECS, which investigates how advanced AI techniques can enable real‑time identification and treatment of emerging contaminants. The successful candidate will contribute to a cutting‑edge research effort aimed at transforming environmental monitoring and water treatment.

Key Tasks:

• Conducting excellent collaborative research within the project AI4TECS
• Writing a doctoral dissertation in computer science
• Publishing research findings in leading international conferences and high‑impact journals in AI, machine learning, and environmental sciences
• Presenting results at scientific meetings, workshops, and project events, contributing to the visibility and impact of the AI4TECS project
• Moderate participation in teaching activities

AI4TECS aims to develop the first AI‑powerAd system that integrates real‑time EC identification using non-target high resolution mass spectrometry data, toxicity prediction, and transformation modelling into an early‑warning monitoring framework. The successful candidate will pursue three core research directions:

• Developing a foundation model capable of identifying ECs directly from complex LC‑HRMS data
• Designing hierarchical graph‑based models to predict toxicity under uncertainty by linking molecular‑level and system‑level knowledge
• Advancing causal inference methods to predict transformation products under varying treatment conditions

The PhD candidate will join an interdisciplinary project team with expertise spanning environmental chemistry, AI, and water‑treatment engineering. Collaboration is central to the project's design. Throughout the project, the candidate will work closely with a second doctoral researcher to be recruited within the Environmental Cheminformatics Group at LCSB. The ECI PhD candidate will perform prioritized Non-Targeted Assessment across diverse water matrices and case studies, while the AI4Science PhD will develop machine‑learning models that learn from and build upon these pNTA results.

The person will be employed at the Department of Computer Science and have access to high-performance computing resources suitable for large-scale machine-learning and foundation-model experiments. They will be supervised by Prof. Dr. Jun Pang and Dr. Zhiqiang Zhong.

Your profile

We are looking for a candidate who is passionate about advancing scientific knowledge at the intersection of AI, environmental science, and engineering. The ideal applicant brings not only strong technical skills, but also the mindset needed to thrive in a highly collaborative, interdisciplinary research environment.

• Master's degree in computer science or a closely related field
• Solid background in AI, with particular interest or experience in foundation models e.g., representation learning, large‑scale pretraining, and graph machine learning e.g., GNNs, graph representation learning, hierarchical or probabilistic graph models
• Strong analytical and problem‑solving abilities, with enthusiasm for developing novel computational methods
• Excellent programming skills and familiarity with modern deep learning frameworks
• Strong interest in interdisciplinary research, and the ability to engage meaningfully with collaborators from environmental chemistry and water‑treatment engineering
• Team‑oriented mindset, with openness to feedback and a collaborative spirit
• Proactive, self‑driven approach to research, demonstrating initiative, curiosity, and a commitment to research excellence

Language Requirements:

Applicants must demonstrate at least B2-level proficiency in the language of their thesis. For details and accepted certificates, please visit the Application for admission - Doctoral Candidates.

We offer

• Multilingual and international character. Modern institution with a personal atmosphere. Staff coming from 90 countries. Member of the "University of the Greater Region" (UniGR)
• A modern and dynamic university. High-quality equipment. Close ties to the business world and to the Luxembourg labour market. A unique urban site with excellent infrastructure
• A partner for society and industry. Cooperation with European institutions, innovative companies, the Financial Centre and with numerous non-academic partners such as ministries, local governments, associations, NGOs …

How to apply

Applications should include:

• Curriculum Vitae including your current contact address, study experience, and publications (if any)
• Cover letter presenting your motivation for this doctoral thesis topic, and explaining how your qualifications and aspirations align with its academic focus
• Transcript of all modules and results from university-level courses taken
• Names and contact details of at least two references willing to write recommendation letters

Early application is highly encouraged, as the applications will be processed upon reception. Please apply ONLINE formally through the HR system. Applications by Email will not be considered.

All qualified individuals are encouraged to apply. In line with our values, the University of Luxembourg promotes an inclusive culture. We encourage applications from individuals of all backgrounds and are dedicated to upholding equality and respect for our employees and students.

General information:

• Contract Type: Fixed Term Contract 36 Month
• Work Hours: Full Time 40.0 Hours per Week
• Location: Belval Campus
• Internal Title: Doctoral Researcher
• Job Reference: UOL08003

The yearly gross salary for every PhD at the UL is EUR 41976 (full time).