Doctoral researcher in AI for Science

About this position

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 the environment we live in.

We are seeking a highly motivated PhD candidate to join the IAS Audacity project AI4TECS, which investigates how advanced artificial intelligence (AI) techniques can enable real‑time identification and treatment of emerging contaminants (ECs).

AI4TECS aims to develop the first AI‑powered system that integrates real‑time EC identification using non-target high resolution mass spectrometry (HRMS) data, toxicity prediction, and transformation modelling into an early‑warning monitoring framework.

Your role

Conducting excellent collaborative research within the project AI4TECS. The person 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 (TPs) under varying treatment conditions

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

Potential participation in teaching activities

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 (ECI) at LCSB.

The ECI PhD candidate will perform prioritized Non-Targeted Assessment (pNTA) across diverse water matrices and case studies, while the AI4Science PhD (this position) will develop machine‑learning models that learn from and build upon these pNTA results.

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

For further information about the position, please contact Prof. Dr. Jun Pang and Dr. Zhiqiang Zhong (firstname.lastname_AT_uni.lu).

Your profile

A 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

Operational Language Requirements:

Excellent command of English is required

Academic Eligibility (Thesis)

:

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

A modern, dynamic university with a personal and inclusive atmosphere. Multilingual and international character. Staff coming from more than 90 countries. Member of The Guild of European Research Intensive Universities

An exceptional research environment, supported by skilled staff and high-quality equipment. Strong links to professional sectors and the Luxembourg labour market. A unique urban campus with excellent infrastructure

A partner for society and industry. Cooperation with European institutions, innovative companies, the Financial Centre and a wide range of non-academic partners including ministries, local governments, associations, and NGOs

How to apply

Applications should include:

Curriculum Vitae

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, contact information and current position of 3 referees who can, upon request, provide an assessment of the application. Please indicate their relationship to you

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: UOL08546

The yearly gross salary for every Doctoral researcher at the UL is EUR 44531 (full time).