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Microsoft Senior Research Engineer Materials - AI Science 
Taiwan, Taoyuan City 
923823667

09.10.2025
Qualifications

Required:

  • PhD in computational materials science, computational chemistry, condensed matter physics, machine learning, or related area, or comparable industry experience.
  • Experience in developing high-throughput DFT workflows and scaling them to tens of thousands of materials.
  • Proficiency in collaborative code development in Python on shared codebases.
  • Publication track record in relevant academic journals (npj computational materials, Nature Materials, PRB, PRL, etc.).
  • Ability to work in an interdisciplinary collaborative environment, through effective communication of technical concepts to non-experts from different technical backgrounds.

Preferred:

  • Practical experience with cloud platforms such as Azure, AWS, or Google Cloud.
  • Experience in designing and producing computational materials datasets.
  • Strong understanding of density functional theory and its application in simulating the electronic, magnetic, and optical properties of solid-state materials.
  • Strong understanding of sampling methods (e.g., molecular dynamics, Monte Carlo methods) and their application in simulating solid-state materials.
Responsibilities
  • Design and generate novel datasets for training deep learning models for materials design.
  • Develop and deploy scalable DFT workflows for large scale data generation.
  • Manage and enhance data infrastructure to support scalable and efficient data generation workflows.
  • Validate the accuracy and physical correctness of DFT simulation results.
  • Prepare technical papers, presentations, and open-source releases of research code.