Anubhav Jain
Staff Scientist at Radical AI
Berkeley, California, United States
Summary
🤩
Rockstar🎓
Top SchoolAnubhav Jain is a Staff Scientist at Berkeley Lab with 14 years of experience bridging computational materials science and software engineering. He holds a PhD from MIT and has progressed from postdoc to research scientist to staff scientist while also co-leading a consulting firm and advising an AI startup. Anubhav is a core contributor and software architect on pymatgen—one of the foundational Python libraries powering the Materials Project—and helped establish atomate workflows and documentation that accelerate high-throughput VASP calculations. He blends deep domain expertise in materials modeling with pragmatic backend engineering, focusing on reliable algorithms, VASP input automation, and scalable workflow infrastructure. Based in Berkeley, he is equally at home refining core scientific code and shaping reproducible computational pipelines used by the wider materials community.
14 years of coding experience
8 years of employment as a software developer
Doctor of Philosophy, Materials Science and Engineering, Doctor of Philosophy, Materials Science and Engineering at Massachusetts Institute of TechnologyBachelor of Engineering, Engineering Physics/Applied Physics, Bachelor of Engineering, Engineering Physics/Applied Physics at Cornell University
Github Skills (8)
python10
documentation10
computational-materials-science10
architecture9
yaml9
architectures9
algorithm9
algorithms9
Programming languages (7)
Github contributions (5)
hackingmaterials/atomate
Sep 2015 - Feb 2022
atomate is a powerful software for computational materials science and contains pre-built workflows.
Role in this project:
Back-end Developer & Technical Writer
Back-end Developer & Technical WriterContributions:57 releases, 1049 commits, 186 PRs in 6 years 5 months
Contributions summary:Anubhav set up project structure and configuration files for materials science applications. They created documentation files, including the configuration files for VASP workflows, providing details for setup. They also performed initial work for the library, which sets up the foundations for future workflows.
computational-materials-science
materialsproject/pymatgen
Nov 2011 - Aug 2020
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.
Role in this project:Back-end Developer & Software Architect
Back-end Developer & Software ArchitectContributions:367 commits, 31 PRs, 257 pushes in 8 years 10 months
Contributions summary:Anubhav contributed significantly to the development of the pymatgen library, focusing on core computational materials science functionalities. Their contributions involved the refinement and debugging of critical algorithms, as demonstrated in the changes to the band structure analysis and general code refactoring. Furthermore, the user improved the structure analysis and the framework for generating VASP input files, demonstrating an understanding of software architecture to allow more complex models. This highlights a dedication to ensuring the reliability and capabilities of core components within the project.
pymatgenpythonsciencematerials-sciencematerials-informatics
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