PhD Position in Counterfactual Reasoning; Novel Machine Learning Methods for Material Discovery

Overview

PhD Position in Counterfactual Reasoning: Novel Machine Learning Methods for Material Discovery (HDS-LEE graduate school) — Germany

The Helmholtz School for Data Science in Life, Earth and Energy (HDS-LEE) provides an interdisciplinary environment for educating the next generation of data scientists in close contact to domain-specific knowledge and research.

Your Job:

The project aims to connect high-throughput cell microscopy with machine learning for 3D image reconstruction and to extend counterfactual reasoning to materials discovery, exploring the question: “What is the smallest, actionable change needed to transform material A into a version with property B?” The HDS-LEE project will create new methods for counterfactual discovery of materials, generating immediate impact through new candidate materials and software tools, and longer-term impact through a new methodology for materials discovery. We will advance the state-of-the-art in counterfactual methods beyond explanations with new concepts and algorithms for search in complex spaces with limited human-curated data.

Your tasks in detail:

• Review existing literature, collect data from relevant sources, and build a joint knowledge and data repository.
• Design effective material counterfactuals: design, implement, and investigate counterfactual reasoning useful for proposing interpretable, synthesis-proximal modifications to known materials.
• Create generative models for material discovery adhering to strict physical constraints needed for stable and synthesizable crystal structures.
• Present your work at international conferences and learn about state-of-the-art methods in machine learning, explainable AI, counterfactuals and generative AI for material sciences.
• Take part and engage in the HDS-LEE graduate school program.
• Supervise interns and student projects.

Your Profile:

• Excellent Master’s degree in computer science, physics, or mathematics (or a related field), with a focus on machine learning, deep learning, or AI.
• Solid mathematical, algorithmic, or physics background, distinct analytical skills.
• Very good programming (Python, C++) and computer (Linux, Windows) skills.
• Excellent cooperation and communication skills.
• You enjoy working within a diverse team in an international and interdisciplinary environment.
• Very good English, both spoken and written. German language skills are not necessary but a plus.
• High motivation and work ethics.
• You share our passion for machine learning research, have done some previous research in this field (e.g., internships, study projects, research papers, etc.), and want to make an impact in a societally relevant application.

In your application, please include a statement of research interests, CV, copies of degrees and transcript of records, a copy of or a link to your Master thesis (or a draft thereof), published articles or other relevant material such as letter(s) of recommendation (if applicable).

Our Offer:

We work on the very latest issues that impact our society and are offering you the chance to actively help in shaping the change!

This HDS-LEE PhD position will be located at Forschungszentrum Jülich. We offer ideal conditions for you to complete your doctoral degree:

• The opportunity to work with world class technical equipment and infrastructure, innovative software technologies, and fascinating scientific data.
• An exciting working environment on an attractive research campus.
• Continuous scientific mentoring by your scientific advisors and opportunity to mentor students.
• Further development of your personal strengths, e.g. via the comprehensive training programme of the graduate school HDS-LEE.
• The doctoral degree will be conferred by RWTH Aachen University.
• 30 days yearly vacation.
• Contribution towards compulsory German social insurances, i.e. health, nursing care, pension and unemployment insurance.

The position is limited to three years, with a possible one-year extension. Pay is in line with 75% of pay group 13 of the Collective Agreement for the Public Service (TVöD-Bund) and additionally 60% of a monthly salary as special payment (“Christmas bonus”). The monthly salaries in euro can be found on the BMI website:

About Jülich and the surrounding area:

Forschungszentrum Jülich is one of the largest research centers in Europe, with excellent scientific equipment including one of the fastest supercomputers in the world. We are 7600 people located on a green campus offering an international and interdisciplinary working environment. Jülich is close to the border between Belgium, the Netherlands and Germany, and near the cultural centers Aachen, Bonn, Cologne, and Düsseldorf. The quality of life is exceptionally high, and the atmosphere is both tolerant and inclusive. For an overview, please see “Facts, Figures, People” (

We welcome applications from people with diverse backgrounds, e.g. in terms of age, gender, disability, sexual orientation / identity, and social, ethnic and religious origin. A diverse and inclusive working environment with equal opportunities in which everyone can realize their potential is important to us. The following links provide further information on diversity and equal opportunities: and on specific support options for women:

The job will be advertised until the position has been successfully filled. You should therefore submit your application as soon as possible. We look forward to receiving your application via our Online-Recruitment-System!

Questions about the vacancy? Get in touch with us by using our contact form. Please note that for technical reasons we cannot accept applications via email.