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Senior Researcher in Quantum Chemistry - AI for Science

Microsoft

Microsoft

Software Engineering, Data Science
Posted on Jul 8, 2025

Senior Researcher in Quantum Chemistry - AI for Science

Berlin, Germany

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Date posted
Jul 07, 2025
Job number
1838595
Work site
Up to 50% work from home
Travel
0-25 %
Role type
Individual Contributor
Profession
Research, Applied, & Data Sciences
Discipline
Research Sciences
Employment type
Full-Time

Overview

Microsoft Research AI for Science is seeking a talented researcher to join our mission of accelerating scientific discovery through AI. By advancing the capabilities of deep-learning-based DFT simulations through design and generation of novel training datasets with state-of-the-art quantum chemistry methods, you will help unlock new frontiers in materials science, catalysis, and beyond. Learn more about our work on accurate DFT in our blog.

This role is an exceptional opportunity to shape the use of quantum chemistry at the intersection of cutting-edge methodology and large-scale data generation, with access to world-class infrastructure. Join a highly collaborative, interdisciplinary, and diverse global team of researchers and engineers that’s redefining what’s possible in quantum chemistry.

Microsoft’s mission is to empower every person and every organization on the planet to achieve more, and we’re dedicated to this mission across every aspect of our company. Our culture is centered on embracing a growth mindset and encouraging teams and leaders to bring their best each day. Join us and help shape the future of the world.

This post will be open until the position is filled.

Qualifications

Required qualifications:

  • PhD in computational chemistry, computational condensed-matter physics, or related area, or comparable industry experience.
  • Strong understanding of state-of-the-art quantum chemistry methods (theory, implementations, limitations) and experience with using them.
  • Proficiency in collaborative code development in Python on shared codebases.
  • Publication track record in relevant academic journals (JCP, JCTC, TCA, PRB, PRL, JACS).
  • Ability to work in an interdisciplinary collaborative environment, through effective communication of technical concepts to non-experts from different technical backgrounds.

Preferred qualifications:

  • Experience in implementing new electronic-structure methods.
  • Experience with designing and producing computational chemistry datasets.

#Research #AI for Science

Responsibilities

  • Design and generate novel datasets for training deep-learning-based DFT methods.
  • In collaboration with external experts, develop scalable deployments of state-of-the-art ab-initio quantum chemistry methods.
  • Develop new methods for molecular structure generation and manipulation.
  • Prepare technical papers, presentations, and open-source releases of research code.

Benefits/perks listed below may vary depending on the nature of your employment with Microsoft and the country where you work.
Industry leading healthcare
Educational resources
Discounts on products and services
Savings and investments
Maternity and paternity leave
Generous time away
Giving programs
Opportunities to network and connect

Microsoft is an equal opportunity employer. All qualified applicants will receive consideration for employment without regard to age, ancestry, citizenship, color, family or medical care leave, gender identity or expression, genetic information, immigration status, marital status, medical condition, national origin, physical or mental disability, political affiliation, protected veteran or military status, race, ethnicity, religion, sex (including pregnancy), sexual orientation, or any other characteristic protected by applicable local laws, regulations and ordinances. If you need assistance and/or a reasonable accommodation due to a disability during the application process, read more about requesting accommodations.