Samuel Blau
Research Scientist at Berkeley Lab
Oakland, California, United States
Summary
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Rockstar🎓
Top SchoolSamuel Blau is a research scientist and computational chemist with 12 years of experience building automated electronic-structure workflows, graph-based reaction networks, and machine learning models to accelerate energy materials discovery. Trained as a chemical physicist (PhD Harvard), he modeled exciton dynamics in photosynthetic systems and then scaled that expertise to high-throughput molecular simulation and chemically consistent graph architectures for battery interphase prediction. At Berkeley Lab he invents methods that strategically explore electrochemical reaction cascades, combining on-the-fly error correction, QChem integration, and GNNs like BonDNet to push computational design of next-generation storage technologies. Based in Oakland and motivated by climate impact, he is launching a research group that merges theory, software engineering, and automation to translate fundamental photophysics and reaction-network science into practical energy solutions.
11 years of coding experience
15 years of employment as a software developer
Bachelor of Science (BS), Chemistry, Bachelor of Science (BS), Chemistry at Haverford CollegeDoctor of Philosophy - PhD, Chemical Physics, Doctor of Philosophy - PhD, Chemical Physics at Harvard University
Github Skills (44)
quantum-mechanics10
dft10
python10
job-scheduler10
reaction10
materials-informatics10
representations10
chemistry10
pymatgen10
code-analysis10
bioinformatics10
genomics10
science10
computational-materials-science10
quantum-chemistry9
Programming languages (5)
Github contributions (5)
samblau/pymatgen
Jan 2018 - Feb 2024
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.
Contributions:1 review, 6 PRs, 678 pushes in 6 years 1 month
moleculespythonrepresentationselectronic-structuregenomics
samblau/emmet
Jan 2019 - May 2023
Be a master builder of databases of material properties. Avoid the Kragle.
Contributions:5 PRs, 96 pushes, 19 branches in 4 years 5 months
propertiesmasterbuilderdatabasesdatabase
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