Kenichiro Takaba
Manager Of Computational Science Group Expert In Computational Science
Japan
Summary
👤
Senior🎓
Top SchoolKenichiro Takaba is a computational chemist and manager with around a decade of experience applying molecular simulations, QM, ML and generative AI to drug discovery, now leading the Computational Science Group at Asahi Kasei Therapeutics in Japan. He has driven structure- and ligand-based projects while building infrastructure and automated workflows—docking, QSAR/QSPR, and generative models—that make advanced methods accessible to experimental chemists. His background (PhD in Physics from the University of Tokyo) underpins work on free energy calculations and machine-learned force fields, and he has explored cross-disciplinary approaches during a visiting scientist stint at Memorial Sloan Kettering. Beyond tool development, Kenichiro focuses on human–computer interaction in scientific workflows and on expanding computational science applications outside traditional drug discovery.
8 years of coding experience
13 years of employment as a software developer
University of TokyoBachelor's degree, Applied Physics, Bachelor's degree, Applied Physics at University of Tsukuba
Github Skills (34)
simulation9
molecule9
explore9
systems-biology9
modelica8
arxiv8
python8
surrogate8
ensembles8
data-generation8
molecular-simulation8
science7
cuda7
high-performance6
chemistry6
Programming languages (5)
Github contributions (5)
choderalab/espfit
Jul 2023 - Apr 2024
Refit espaloma with quantum chemical data and condensed phase properties of RNA systems
Contributions:10 PRs, 104 pushes, 8 branches in 8 months
choderalab/refit-espaloma
Jun 2023 - May 2024
Contributions:1 release, 18 pushes, 2 tags in 10 months
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