AI for Science Residency - Computational Chemistry

OverviewMicrosoft Research AI for Science is seeking a postdoctoral researcher in computational chemistry to help generate the data behind Skala, our deep-learning exchange-correlation functional for DFT. You will join a collaborative team of quantum chemists and machine-learning researchers working on data generation for Skala, including the generation of diverse chemical structures. You will work closely with colleagues across data generation, model development and deployment, and you will have access to substantial computational resources. Where possible, results are shared through publications and open-source releases. Contract Length: 2 YearsContract Type: ResidencyRole Locations: Berlin Germany, Cambridge UK and Amsterdam Netherlands ResponsibilitiesDesign, implement and scale methods for generating chemically diverse molecular structures. These include covalent and non-covalent structures (complexes, conformers), bond-dissociation paths and reaction geometries/transition states. Combine and extend structure-generation approaches such as graph-based and fragment-based construction, conformer and reaction-path sampling, and molecular dynamics/metadynamics-based exploration. Use fast approximate methods (e.g. tight-binding) to explore and screen candidate structures. Define sampling and selection strategies so that new data fills gaps in chemical space, and quantify how new structures overlap with existing datasets. Build and maintain robust, automated, reproducible data-generation workflows in Python on shared codebases, working with the team members who run the high-accuracy wavefunction calculations at scale. Work with data-generation, deployment and model-development colleagues to turn evidence from Skala training and benchmarking into priorities for the next datasets. Contribute to the efficiency of the data-generation pipeline, including GPU-accelerated electronic-structure methods where they bring speed-ups. Prepare technical papers, presentations and open-source releases of research code and data. Qualifications Required/Minimum Qualifications:   PhD in computational chemistry, theoretical chemistry, computational condensed-matter physics or a related area, completed or close to completion (thesis submitted, or expected within 6 months of the start date), or comparable research experience. Hands-on research experience with electronic-structure methods (DFT and/or semiempirical/tight-binding methods) and with generating, optimising or sampling molecular structures. Proficiency in Python and experience with collaborative code development on shared codebases. At least one peer-reviewed publication or preprint in computational chemistry or a related field. Preferred/Additional Qualifications: Experience developing or contributing to open-source scientific software, for example quantum-chemistry or atomistic-simulation packages. Experience with extended tight-binding (xTB/GFN) methods and with conformer, reaction-path or molecular-dynamics-based structure exploration. Experience building computational-chemistry datasets, for example for training machine-learning models. Experience with GPU-accelerated or high-performance computing for quantum chemistry. Familiarity with wavefunction-based methods (e.g. coupled cluster) and thermochemistry or reaction-energy benchmarks. Experience integrating methods into existing quantum-chemistry codes (e.g. ORCA, PySCF, CP2K) The base pay for this internship is € 8,191.00 per month. Certain roles may be eligible for benefits and other compensation. Find additional benefits and pay information here:<https://careers.microsoft.com/v2/global/en/corporate-pay/interns-corporate-pay.htmlThe> base pay for this internship is £ 6,655.00 per month. Certain roles may be eligible for benefits and other compensation. Find additional benefits and pay information here:<https://careers.microsoft.com/v2/global/en/corporate-pay/interns-corporate-pay.htmlThe> base pay for this internship is € 6,811.00 per month. Certain roles may be eligible for benefits and other compensation. Find additional benefits and pay information here:<https://careers.microsoft.com/v2/global/en/corporate-pay/interns-corporate-pay.htmlThis> 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.