Kenichiro Takaba

Publication Activity (10 Years)

Years Active: 2021-2024
Publications (10 Years): 17

Top Topics

Machine Learning

Single Molecule

Top Venues

Chemical science

bioRxiv : the preprint server for biology

The journal of physical chemistry. A

The Journal of chemical physics

This page only lists publications with an associated author ORCID identifier.

Publications

Michael Retchin, Yuanqing Wang, Kenichiro Takaba, John D Chodera
DrugGym: A testbed for the economics of autonomous drug discovery. bioRxiv : the preprint server for biology (2024)
Yuanqing Wang, Iván Pulido, Kenichiro Takaba, Benjamin Kaminow, Jenke Scheen, Lily Wang, John D Chodera
EspalomaCharge: Machine Learning-Enabled Ultrafast Partial Charge Assignment. The journal of physical chemistry. A 128 (20) (2024)
Kenichiro Takaba, Anika J Friedman, Chapin E Cavender, Pavan Kumar Behara, Iván Pulido, Michael M Henry, Hugo I MacDermott-Opeskin, Christopher R Iacovella, Arnav M Nagle, Alexander Matthew Payne, Michael R Shirts, David L Mobley, John D Chodera, Yuanqing Wang
Machine-learned molecular mechanics force fields from large-scale quantum chemical data. Chemical science 15 (32) (2024)
Michael Retchin, Yuanqing Wang, Kenichiro Takaba, John D Chodera
DrugGym: A testbed for the economics of autonomous drug discovery. bioRxiv : the preprint server for biology (2024)
Yuanqing Wang, Iván Pulido, Kenichiro Takaba, Benjamin Kaminow, Jenke Scheen, Lily Wang, John D Chodera
EspalomaCharge: Machine Learning-Enabled Ultrafast Partial Charge Assignment. The journal of physical chemistry. A (2024)
Kenichiro Takaba, Anika J Friedman, Chapin E Cavender, Pavan Kumar Behara, Iván Pulido, Michael M Henry, Hugo I MacDermott-Opeskin, Christopher R Iacovella, Arnav M Nagle, Alexander Matthew Payne, Michael R Shirts, David L Mobley, John D Chodera, Yuanqing Wang
Machine-learned molecular mechanics force fields from large-scale quantum chemical data. Chemical science 15 (32) (2024)
Michael Retchin, Yuanqing Wang, Kenichiro Takaba, John D Chodera
DrugGym: A testbed for the economics of autonomous drug discovery. bioRxiv : the preprint server for biology (2024)
Michael Retchin, Yuanqing Wang, Kenichiro Takaba, John D Chodera
DrugGym: A testbed for the economics of autonomous drug discovery. bioRxiv : the preprint server for biology (2024)
Yuanqing Wang, Iván Pulido, Kenichiro Takaba, Benjamin Kaminow, Jenke Scheen, Lily Wang, John D Chodera
EspalomaCharge: Machine Learning-Enabled Ultrafast Partial Charge Assignment. The journal of physical chemistry. A 128 (20) (2024)
Yuanqing Wang, Iván Pulido, Kenichiro Takaba, Benjamin Kaminow, Jenke Scheen, Lily Wang, John D Chodera
EspalomaCharge: Machine Learning-Enabled Ultrafast Partial Charge Assignment. The journal of physical chemistry. A 128 (20) (2024)
Kenichiro Takaba, Anika J Friedman, Chapin E Cavender, Pavan Kumar Behara, Iván Pulido, Michael M Henry, Hugo I MacDermott-Opeskin, Christopher R Iacovella, Arnav M Nagle, Alexander Matthew Payne, Michael R Shirts, David L Mobley, John D Chodera, Yuanqing Wang
Machine-learned molecular mechanics force fields from large-scale quantum chemical data. Chemical science 15 (32) (2024)
Kenichiro Takaba, Anika J Friedman, Chapin E Cavender, Pavan Kumar Behara, Iván Pulido, Michael M Henry, Hugo I MacDermott-Opeskin, Christopher R Iacovella, Arnav M Nagle, Alexander Matthew Payne, Michael R Shirts, David L Mobley, John D Chodera, Yuanqing Wang
Machine-learned molecular mechanics force fields from large-scale quantum chemical data. Chemical science 15 (32) (2024)
Michael Retchin, Yuanqing Wang, Kenichiro Takaba, John D Chodera
DrugGym: A testbed for the economics of autonomous drug discovery. bioRxiv : the preprint server for biology (2024)
Kenichiro Takaba, Chiduru Watanabe, Atsushi Tokuhisa, Yoshinobu Akinaga, Biao Ma, Ryo Kanada, Mitsugu Araki, Yasushi Okuno, Yusuke Kawashima, Hirotomo Moriwaki, Norihito Kawashita, Teruki Honma, Kaori Fukuzawa, Shigenori Tanaka
Protein-ligand binding affinity prediction of cyclin-dependent kinase-2 inhibitors by dynamically averaged fragment molecular orbital-based interaction energy. Journal of computational chemistry 43 (20) (2022)
Yuanqing Wang, Josh Fass, Benjamin Kaminow, John E Herr, Dominic A Rufa, Ivy Zhang, Iván Pulido, Michael M Henry, Hannah E Bruce Macdonald, Kenichiro Takaba, John D Chodera
End-to-end differentiable construction of molecular mechanics force fields. Chemical science 13 (41) (2022)
Daisuke Takaya, Chiduru Watanabe, Shunpei Nagase, Kikuko Kamisaka, Yoshio Okiyama, Hirotomo Moriwaki, Hitomi Yuki, Tomohiro Sato, Noriyuki Kurita, Yoichiro Yagi, Tatsuya Takagi, Norihito Kawashita, Kenichiro Takaba, Tomonaga Ozawa, Midori Takimoto-Kamimura, Shigenori Tanaka, Kaori Fukuzawa, Teruki Honma
FMODB: The World's First Database of Quantum Mechanical Calculations for Biomacromolecules Based on the Fragment Molecular Orbital Method. Journal of chemical information and modeling 61 (2) (2021)
Kenichiro Takaba, Duy Phuoc Tran, Akio Kitao
Edge expansion parallel cascade selection molecular dynamics simulation for investigating large-amplitude collective motions of proteins. The Journal of chemical physics 152 (22) (2021)