Ekaterina Gracheva
Data Scientist
Tsukuba, Japan
Summary
👤
Senior🎓
Top SchoolEkaterina Gracheva is a data scientist with a PhD in Computer Science and a Master’s in Nuclear and Particle Physics, bringing 11 years of experience applying machine learning to materials science problems. She led ML-driven experimental optimization at Japan’s National Institute for Materials Science, developing molecular featurization, property prediction models, and Bayesian experimental loops for fuel cell additive design. Now at CrowdChem she focuses on improving model accuracy, maintaining an in-house molecular and experimental database, and translating cutting-edge modeling techniques into industrial research workflows. Comfortable across random forests, LSTMs and graph neural networks, she also bridges academic and industry teams across Southeast Asia, Europe and Japan and remains active in publications and conferences. An unexpected facet: alongside her research career she runs a yoga studio, reflecting a pragmatic balance of analytical rigor and human-centered practice.
11 years of coding experience
4 years of employment as a software developer
Doctor of Philosophy - PhD, Computer Science, PhD in Engineering, Doctor of Philosophy - PhD, Computer Science, PhD in Engineering at University of TsukubaLomonosov Moscow State University
English, French, Russian, Japanese
Github Skills (17)
compounds10
structural-biology9
materials-informatics9
proteins9
computational-biology8
drug-discovery8
cheminformatics8
biology8
docking8
quantum-chemistry7
datasets7
natural-language-processing7
deep-learning7
python6
neural-architecture-search3
Programming languages (2)
Github contributions (5)
egracheva/SMILES-X
Aug 2019 - Jun 2025
Autonomous characterization of molecular compounds from small datasets without descriptors
Contributions:40 PRs, 115 pushes, 48 branches in 5 years 11 months
characterizationpythonautonomousmolecularcompounds
egracheva/epsinas
Sep 2022 - Jul 2025
Contributions:8 PRs, 32 pushes, 18 branches in 2 years 10 months
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