Kenichiro Takaba
6PUBLICATIONS
38CO-AUTHORS
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Publications (6)
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|Aug 16, 2024
Machine-learned molecular mechanics force fields from large-scale quantum chemical data.Kenichiro Takaba, Anika J Friedman, Chapin E Cavender
|Jun 10, 2024
DrugGym: A testbed for the economics of autonomous drug discovery.Michael Retchin, Yuanqing Wang, Kenichiro Takaba
|May 08, 2024
EspalomaCharge: Machine Learning-Enabled Ultrafast Partial Charge Assignment.Yuanqing Wang, Iván Pulido, Kenichiro Takaba
|Nov 09, 2022
End-to-end differentiable construction of molecular mechanics force fields.Yuanqing Wang, Josh Fass, Benjamin Kaminow
|Jun 09, 2022
Protein-ligand binding affinity prediction of cyclin-dependent kinase-2 inhibitors by dynamically averaged fragment molecular orbital-based interaction energy.Kenichiro Takaba, Chiduru Watanabe, Atsushi Tokuhisa
|Jan 29, 2021
FMODB: The World's First Database of Quantum Mechanical Calculations for Biomacromolecules Based on the Fragment Molecular Orbital Method.Daisuke Takaya, Chiduru Watanabe, Shunpei Nagase
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Frequent Collaborators
4 joint publications
John D Chodera
4 joint publications
Yuanqing Wang
3 joint publications
Iván Pulido
2 joint publications
Chiduru Watanabe
2 joint publications
Hirotomo Moriwaki
2 joint publications
Mike Henry
2 joint publications
Teruki Honma
2 joint publications
Kaori Fukuzawa
2 joint publications
Shigenori Tanaka
1 joint publications
David L Mobley
