Senior Research Software Engineer, AI for Science

Overview 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. We seek a highly motivated research software engineer to join our density functional theory (DFT) team (What is DFT?). The mission of the team is to enable highly accurate and scalable predictions of the energy and density of electrons in molecules and materials with deep learning powered DFT. Accurately computing the electron energy is essential for predictive modelling of laboratory experiments across a broad spectrum of applications, including assessing whether a chemical reaction will proceed, whether a candidate drug molecule will bind to its target protein, whether a material is suitable for carbon capture, or if a flow battery can be optimized for renewable energy storage. By advancing the capabilities of deep-learning-based DFT simulations through state-of-the-art numerical algorithms, GPU acceleration and integration of our models in highly performant DFT software frameworks, you will help unlock new frontiers in materials science, catalysis, and beyond. Learn more about our work on accurate and scalable DFT in our blog and our project website. This post will be open until the position is filled. 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 frameworksPrepare and maintain open-source releases and releases for beta testersWrite custom efficient GPU implementations for our deep learning modelsWork 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. Qualifications Required qualifications: MSc in computer science, mathematics, physics, chemistry, or a related areaProficiency in collaborative software engineering in Python and in C++ or FortranExperience with maintenance of open-source libraries or commercial software packagesUnderstanding CPU and GPU compute architecture fundamentals.Ability to work in an interdisciplinary collaborative environment, through effective communication of technical concepts to non-experts from different technical backgrounds Qualifications that are considered a plus, but are not strictly required: PhD degree in computer science, mathematics, physics, chemistry, or a related area or comparable industry experienceExperience with CUDA programming.Experience with developing and optimizing numerical methods for high-performance computing platforms.Experience with development of high-performance DFT or quantum chemistry software. #Research #AI for Science This position will be open for a minimum of 5 days, with applications accepted on an ongoing basis until the position is filled. 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.