| Population-based de novo molecule generation, using grammatical evolution N Yoshikawa, K Terayama, M Sumita, T Homma, K Oono, K Tsuda Chemistry Letters 47 (11), 1431-1434, 2018 | 139 | 2018 |
| Large language models for chemistry robotics N Yoshikawa, M Skreta, K Darvish, S Arellano-Rubach, Z Ji, ... Autonomous Robots 47 (8), 1057-1086, 2023 | 120* | 2023 |
| Fast, efficient fragment-based coordinate generation for Open Babel N Yoshikawa, GR Hutchison Journal of cheminformatics 11 (1), 49, 2019 | 85 | 2019 |
| Self-driving laboratories for chemistry and materials science G Tom, SP Schmid, SG Baird, Y Cao, K Darvish, H Hao, S Lo, ... Chemical Reviews 124 (16), 9633-9732, 2024 | 60 | 2024 |
| Assigning confidence to molecular property prediction AK Nigam, R Pollice, MFD Hurley, RJ Hickman, M Aldeghi, N Yoshikawa, ... Expert opinion on drug discovery 16 (9), 1009-1023, 2021 | 59 | 2021 |
| ORGANA: A robotic assistant for automated chemistry experimentation and characterization K Darvish, M Skreta, Y Zhao, N Yoshikawa, S Som, M Bogdanovic, Y Cao, ... Matter 8, 1-19, 2024 | 20* | 2024 |
| Automatic differentiation for the direct minimization approach to the Hartree–Fock method N Yoshikawa, M Sumita The Journal of Physical Chemistry A 126 (45), 8487-8493, 2022 | 16* | 2022 |
| Digital pipette: open hardware for liquid transfer in self-driving laboratories N Yoshikawa, K Darvish, MG Vakili, A Garg, A Aspuru-Guzik Digital Discovery 2 (6), 1745-1751, 2023 | 14 | 2023 |
| Twitter integration of chemistry software tools N Yoshikawa, R Kubo, KZ Yamamoto Journal of Cheminformatics 13 (1), 46, 2021 | 7 | 2021 |
| Augmented Lagrangian method for spin-coupled wave function M Sumita, N Yoshikawa International Journal of Quantum Chemistry 121 (18), e26746, 2021 | 6 | 2021 |
| LLM Drug Discovery Challenge: A Contest as a Feasibility Study on the Utilization of Large Language Models in Medicinal Chemistry K Murakumo, N Yoshikawa, K Rikimaru, S Nakamura, K Furui, T Suzuki, ... AI for Accelerated Materials Design-NeurIPS 2023 Workshop, 2023 | 4 | 2023 |
| Does one need to polish electrodes in an eight pattern? Automation provides the answer. N Yoshikawa, GD Akkoc, S Pablo-García, Y Cao, H Hao, A Aspuru-Guzik | 3 | 2024 |
| An affordable platform for automated synthesis and electrochemical characterization S Pablo-García, Á García, GD Akkoc, M Sim, Y Cao, M Somers, C Hattrick, ... Available at SSRN 4815518, 2024 | 3 | 2024 |
| Chemspyd: an open-source python interface for Chemspeed robotic chemistry and materials platforms M Seifrid, F Strieth-Kalthoff, M Haddadnia, TC Wu, E Alca, L Bodo, ... Digital Discovery, 2024 | 2 | 2024 |
| Stereochemistry-aware string-based molecular generation G Tom, E Yu, N Yoshikawa, K Jorner, A Aspuru-Guzik | 1 | 2024 |
| From eyes to cameras: Computer vision for high-throughput liquid-liquid separation R El-khawaldeh, A Mandal, N Yoshikawa, W Zhang, R Corkery, P Prieto, ... Device, 2024 | 1 | 2024 |
| Sanitize It Yourself: Web-based molecular sanitization for machine-generated chemical structures N Yoshikawa, K Rikimaru, K Yamamoto | 1 | 2021 |
| Combining probabilistic alignments with read pair information improves accuracy of split-alignments AMS Shrestha, N Yoshikawa, K Asai Bioinformatics 34 (21), 3631-3637, 2018 | 1 | 2018 |
| Accelerating Discovery in Natural Science Laboratories with AI and Robotics: Perspectives and Challenges from the 2024 IEEE ICRA Workshop, Yokohama, Japan AI Cooper, P Courtney, K Darvish, M Eckhoff, H Fakhruldeen, A Gabrielli, ... arXiv preprint arXiv:2501.06847, 2025 | | 2025 |
