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About the Role
We seek highly motivated research software engineers to join our density functional theory (DFT) team. The mission of the team is to enable highly accurate and scalable predictions of the electronic structure of molecules and materials using deep learning-powered DFT. The primary focus of this role will be integrating our deep learning models into high-performance DFT software frameworks, making them efficient, robust, and accessible to users. You will work on model integration, numerical algorithms, GPU acceleration, and the software infrastructure needed to bring our models into real-world scientific workflows.
Responsibilities
- Collaborate with internal and external parties on integrating our deep learning models in high-performance DFT software frameworks, targeting both CPU and GPU-based frameworks
- Prepare and maintain open-source releases and releases for beta testers
- Write custom efficient GPU implementations for our deep learning models
- Work cross-functionally with deep learning and quantum chemistry researchers and engineers to align model development strategies with high-performance integration into CPU and GPU-based DFT software frameworks.
Requirements
- MSc in computer science, mathematics, physics, chemistry, or a related area
- Proficiency in collaborative software engineering in Python and in C++ or Fortran
- Experience with maintenance of open-source libraries or commercial software packages
- Understanding CPU and GPU compute architecture fundamentals
- Experience with agentic software development
- Ability to work in an interdisciplinary collaborative environment, through effective communication of technical concepts to non-experts from different technical backgrounds
- PhD degree in computer science, mathematics, physics, chemistry, or a related area or comparable industry experience
- Experience with CUDA/Triton programming.
- Experience with development and optimizing numerical methods for high-performance computing platforms.
- Experience with development of high-performance DFT or quantum chemistry software
Skills
- Python
- C++
- Fortran
- CUDA
- Triton programming
- Deep learning
- DFT
- Agentic software development
- Numerical methods
- High-performance computing
Location
- Amsterdam (NL)
- London (UK)
- Cambridge (UK)
- Berlin (DE)
Work Type
- Full-time
Experience Level
- IC4
Education Level
- MSc
- PhD
Salary/Compensations
- £ 74,700.00 - £ 122,600.00 per year (United Kingdom)
- € 90,100.00 - € 152,500.00 per year (Germany)
- € 78,800.00 - € 133,300.00 per year (Netherlands)
Benefits
- Certain roles may be eligible for benefits and other compensation.
About the Company
- At Microsoft Research AI for Science we believe deep learning has the potential to transform scientific modelling and discovery crucial for solving the most pressing problems facing society, including sustainable materials and discovery of new drugs.
Equal Opportunity
- 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 with religious accommodations and/or a reasonable accommodation due to a disability during the application process, read more about requesting accommodations.