AI for Science Residency - Computational Chemistry

Job Description

Job Title: AI for Science Residency - Computational Chemistry. Location:

• Berlin, Germany

• Cambridge, United Kingdom

• Amsterdam, Netherlands

Job type: Research fellowship (Postdoctoral Research)

Responsibilities:

• Design, implement, and scale methods for generating chemically diverse molecular structures, including molecular complexes, conformers, bond-dissociation paths, reaction geometries, and transition states.

• Combine and extend graph-based and fragment-based construction, conformer sampling, reaction-path sampling, and molecular dynamics or metadynamics methods.

• Use fast approximate methods, such as tight-binding, to explore and screen candidate structures.

• Define sampling and selection strategies to fill gaps in chemical space and measure overlap with existing datasets.

• Build and maintain automated, reproducible data-generation workflows in Python using shared codebases;

• Work with colleagues running high-accuracy wavefunction calculations at scale.

• Collaborate with data-generation, deployment, and model-development teams to use Skala training and benchmarking results to guide future datasets.

• Improve data-generation efficiency, including the use of GPU-accelerated electronic-structure methods where beneficial.

• Prepare technical papers, presentations, and open-source releases of research code and data.

Qualifications:

• PhD in computational chemistry, theoretical chemistry, computational condensed-matter physics, or a related field, completed or close to completion. Candidates should have submitted their thesis or expect to complete it within six months of the start date. Comparable research experience may also be considered.

• Hands-on research experience with electronic-structure methods, including DFT and/or semiempirical or tight-binding methods.

• Experience generating, optimizing, or sampling molecular structures.

• Proficiency in Python and experience developing software collaboratively using shared codebases.

• At least one peer-reviewed publication or preprint in computational chemistry or a related field.

Preferred:

• Experience developing or contributing to open-source scientific software, such as quantum chemistry or atomistic simulation packages.

• Experience with extended tight-binding methods, including xTB/GFN, and conformer, reaction-path, or molecular-dynamics-based structure exploration.

• Experience building computational chemistry datasets for training machine-learning models.

• Experience with GPU-accelerated computing or high-performance computing for quantum chemistry;

• Familiarity with wavefunction-based methods, such as coupled cluster, and thermochemistry or reaction-energy benchmarks.

• Experience integrating methods into existing quantum chemistry software, such as ORCA, PySCF, or CP2K.

Benefits and Compensation:

• Berlin, Germany: €8,191 per month.

• Cambridge, United Kingdom: £6,655 per month.

• Amsterdam, Netherlands: €6,811 per month.

• The contract is for two years.

• The position offers access to substantial computational resources.

• Research findings may be shared through publications and open-source releases.

• Additional benefits or compensation may be available depending on the role.

Other information:

• Work site: Three days per week in the office.

• Travel: Less than 25%.

• Applications are accepted on an ongoing basis until the position is filled. The position will remain open for at least five days.

• Microsoft is an equal opportunity employer. Applicants are considered without discrimination based on protected characteristics under applicable laws.

• Reasonable accommodations are available during the application process.