Postdoctoral Researcher (m/f/d)

Section VP.1 - eScience

To strengthen our team in the division “eScience” in Berlin-Steglitz, starting as soon as possible, we are looking for a

Postdoctoral Researcher (m/f/d) in Computational Mass Spectrometry and Machine Learning

Salary group 14 TVöD
Temporary contract for 36 months
Full-time / suitable as part-time employment

The Bundesanstalt für Materialforschung und -prüfung (BAM) is a materials research organization in Germany. Our mission is to ensure safety in technology and chemistry. We perform research and testing in materials science, materials engineering and chemistry to improve the safety of products and processes. At BAM we do research that matters. Our work covers a broad array of topics in the focus areas of energy, infrastructure, environment, materials, and analytical sciences.

We are seeking a highly motivated postdoctoral researcher to join our team and contribute to advancing computational methods for non-targeted metabolomics. The focus of this position is to further develop Fiora, an open-source algorithm that leverages graph neural networks to simulate tandem mass spectra in silico. Fiora has already demonstrated superior performance compared to state-of-the-art tools, offering accurate predictions of fragment ion intensities, retention time, and collision cross section. By utilizing GPU optimization, Fiora enables rapid large-scale spectral simulations to expand reference libraries and improve compound identification in metabolomics studies. The successful candidate will lead efforts and push their own ideas to enhance the algorithm, validate it on benchmark datasets such as NIST, MS-Dial, and CASMI challenges, and integrate it into workflows for biomarker discovery and precision medicine. We are looking for a candidate with a PhD in computational chemistry, bioinformatics, computer science, or a related field, strong programming skills, and experience with machine learning.

As a member of the eScience group, you will be part of an interdisciplinary environment of creative minds. We offer a wide range of challenging tasks at the interface of computer science, data science, and materials research. Our team is renowned for its diversity and vibrant energy. This is your chance to work along international, young, innovative professionals who came together to shape the digitalization of materials research!

Your responsibilities include:

• Development of new machine learning models for applications in materials science
• Advance complex machine learning models in pytorch
• Preparation of training data as well as development and selection of suitable features
• Visualization and interpretation of results from predictions
• Supervision of junior researchers
• Communication of research results at scientific conferences and in peer-reviewed journals

Your qualifications:

• Successfully complete­­­d university studies (diploma/master's degree) as well as a very good doctorate in computer science, technical software development, bioinformatics, mathematics, physics, data engineering or comparable
• Very good knowledge of software libraries for data science (e.g., PyTorch, PyTorch-Geometric, Pandas, Scitkit-Learn)
• Very good knowledge of modern machine learning methods (e.g., graph neural networks)
• Very good knowledge of at least one programming language (e.g., Python, Rust, Go)
• Experience with the analysis of tandem mass spectra is desirable
• Experience with version control systems (e.g., Git) is desirable
• Experience with statistical methods is desirable
• Knowledge of methods for processing and analyzing large amounts of data is desirable
• Excellent oral and written language skills/expressiveness in English
• Excellent communication and interpersonal skills. Goal-oriented and structured way of working, with a strong willingness to cooperate and collaborate with others. Eager to learn and adopt, with strong conceptual, strategic and innovative thinking skills

We offer:

• Interdisciplinary research at the interface of politics, economics and society
• Engage in pioneering Interdisciplinary research at the intersection of politics, industry, and society
• Work with leading national and international networks with universities, research institutions and industrial companies
• Access to excellent equipment and infrastructure
• Benefit from flexible working hours, mobile working, and strong work-life balance with 30 days of vacation and up to 12 compensatory days off per year
  
• Personal and professional development
• Benefit from an appreciative and inclusive atmosphere with a certified family-friendly working culture, regular feedback, and strong support for equality and the integration of severely disabled individuals.

Your application:

We welcome applications via the online application form by 05.03.2025. Alternatively, you can also send your application by post, quoting the reference number 295/24-VP.1 to:

Bundesanstalt für Materialforschung und -prüfung
Referat Z.3 - Personal
Unter den Eichen 87
12205 Berlin
GERMANY
www.bam.de

Dr. Benner will be glad to answer any specific questions you may have. Please get in touch via the telephone number +49 30 8104-3647 and/or by email to Philipp.Benner@bam.de.

BAM promotes professional equality between women and men. We therefore particularly welcome applications from women. At the same time, we strive to reflect social diversity. Every application is therefore welcome, regardless of gender, cultural or social background, religion, ideology or sexual identity.

In addition, BAM has set itself the goal of promoting the professional participation of people with severe disabilities. The fulfillment of the job requirements is considered on an individual basis. Severely disabled persons or persons of equal status will be given preferential consideration if they are equally qualified.

The advertised position requires a low level of physical aptitude.