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RESEARCH PAPER · Chemical Science · 2023

The rise of automated curiosity-driven discoveries in chemistry

Latimah Bustillo, Teodoro Laino, Tiago Rodrigues

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20 direct citing papers in this saved network. Explore the next layer with second-order citations.

Open in your workspace →Saved 2026-10-14 · complete coverage
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42 direct citing works

The rise of automated curiosity-driven discoveries in chemistryOriginalYoked learning in molecular data science4Digital chemistry: navigating the confluence of computation and experimentation – definition, status quo, and future perspective11Leveraging bounded datapoints to classify molecular potency improvements5Uncovering Zeolitic Imidazolate Frameworks through Digitization of Chemical Insights1Finding the most potent compounds using active learning on molecular pairs9Regulating Optoelectronic and Thermoelectric Properties of Organic Semiconductors by Heavy Atom Effects16Chiral nanographenes exhibiting circularly polarized luminescence86Data-scientific validation of prediction models for the controlled syntheses of exfoliated nanosheets1Reaction development: a student's checklist1532nd Annual GP2A Medicinal Chemistry Conference0Unveiling New Reactivities in Complex Mixtures: Synthesis of Tricyclic Pyridinium Derivatives2Data-Driven Search Algorithm for Discovery of Synthesizable Zeolitic Imidazolate Frameworks8A Helping Hand: A Survey About AI-Driven Experimental Design for Accelerating Scientific Research5Performance Prediction Models with Improved Accuracy and Generalizability for Organic Cathode‐Active Materials of Lithium‐Ion Battery2Accelerated Discovery of Energy Transfer-Catalyzed Dearomative Cycloadditions through a Data-Driven Three-Layer Screening Strategy25Artificial Intelligence in fragment-based and scaffold-hopping approaches for drug discovery0Machine Learning and Autonomous Systems for Accelerated Synthesis1Molecular Design with Artificial Intelligence: Progress and Perspectives for Small Molecules6Entdecken zwischen Wahrscheinlichkeit und Intuition0Foundation models for low-data drug discovery: mining heterogeneous public and proprietary data in neglected indications0

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20 direct citing papers saved.

  1. Yoked learning in molecular data science

    Artificial Intelligence in the Life Sciences · 2023-12-02

    Zhixiong Li, Yan Xiang, Yujing Wen, Daniel Reker

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  2. Digital chemistry: navigating the confluence of computation and experimentation – definition, status quo, and future perspective

    Digital Discovery · 2024-01-01

    Stefan Bräse

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  3. Leveraging bounded datapoints to classify molecular potency improvements

    RSC Medicinal Chemistry · 2024-01-01

    Zachary Fralish, Paul Skaluba, Daniel Reker

    Read original paper ↗ ·

  4. Uncovering Zeolitic Imidazolate Frameworks through Digitization of Chemical Insights

    ChemRxiv · 2024-04-12

    Soochan Lee, Hyein Jeong, Sungyeop Jung, Yeong-Jin Kim, Eunchan Cho, Joohan Nam, David ChangMo Yang, Hyunchul Oh, Wonyoung Choe

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  5. Finding the most potent compounds using active learning on molecular pairs

    Beilstein Journal of Organic Chemistry · 2024-08-27

    Zachary Fralish, Daniel Reker

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  6. Regulating Optoelectronic and Thermoelectric Properties of Organic Semiconductors by Heavy Atom Effects

    Small · 2024-11-13

    Hao He, Ziting Zhong, Peng Fan, Wenchao Zhao, Dafei Yuan

    Read original paper ↗ ·

  7. Chiral nanographenes exhibiting circularly polarized luminescence

    Chemical Society Reviews · 2025-01-01

    V. Ravi Kumar, José L. Páez, Sandra Míguez‐Lago, Juan M. Cuerva, Carlos M. Cruz, Araceli G. Campaña

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  8. Data-scientific validation of prediction models for the controlled syntheses of exfoliated nanosheets

    Nanoscale Advances · 2025-01-01

    Yuka Kitamura, Yuki Namiuchi, Hiroaki Imai, Yasuhiko Igarashi, Yuya Oaki

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  9. Reaction development: a student's checklist

    Chemical Society Reviews · 2025-01-01

    Jasper L. Tyler, Dirk H. Trauner, Frank Glorius

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  10. 32nd Annual GP2A Medicinal Chemistry Conference

    Drugs and Drug Candidates · 2025-01-09

    Jean‐Jacques Hélesbeux, Florence O. McCarthy, Maria Manuel Silva, Alcino Jorge Leitão, Anthony Joseph Burke, Jorge A. R. Salvador, Rui Moreira, Emı́lia Sousa, Vânia M. Moreira, Pascal Marchand

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  11. Unveiling New Reactivities in Complex Mixtures: Synthesis of Tricyclic Pyridinium Derivatives

    Journal of the American Chemical Society · 2025-01-30

    Johanan Kootstra, Jaya Mehara, Marieke J. Veenstra, Maëlle Le Cacheux, Luca E. Oddone, Aleksandr Y. Pereverzev, Jana Roithová, Syuzanna R. Harutyunyan

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  12. Data-Driven Search Algorithm for Discovery of Synthesizable Zeolitic Imidazolate Frameworks

    JACS Au · 2025-03-07

    Soochan Lee, Hyein Jeong, Sungyeop Jung, Yeong-Jin Kim, Eunchan Cho, Joohan Nam, David ChangMo Yang, Dong Yun Shin, Jung-Hoon Lee, Hyunchul Oh, Wonyoung Choe

    Read original paper ↗ ·

  13. A Helping Hand: A Survey About AI-Driven Experimental Design for Accelerating Scientific Research

    Applied Sciences · 2025-05-07

    Lukas Nolte, Sven Tomforde

    Read original paper ↗ ·

  14. Performance Prediction Models with Improved Accuracy and Generalizability for Organic Cathode‐Active Materials of Lithium‐Ion Battery

    Batteries & Supercaps · 2025-05-12

    Rika Yamamoto, Yasuhiko Igarashi, Hiroaki Imai, Taisei Sakata, Shuntaro Miyakawa, Shino Yoshizaki, Takaya Saito, Yuya Oaki

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  15. Accelerated Discovery of Energy Transfer-Catalyzed Dearomative Cycloadditions through a Data-Driven Three-Layer Screening Strategy

    Journal of the American Chemical Society · 2025-07-23

    Debanjan Rana, Carla Hümpel, Ranjini Laskar, Leon Schlosser, Sophie Korgitzsch, Subhabrata Dutta, Constantin Gabriel Daniliuc, Frank Glorius

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  16. Artificial Intelligence in fragment-based and scaffold-hopping approaches for drug discovery

    Elsevier eBooks · 2026-01-01

    Priyanka Rani, Bikash Kumar Rajak

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  17. Machine Learning and Autonomous Systems for Accelerated Synthesis

    Annual Review of Analytical Chemistry · 2026-02-10

    Matthew A. McDonald, Klavs F. Jensen

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  18. Molecular Design with Artificial Intelligence: Progress and Perspectives for Small Molecules

    Chemical Reviews · 2026-03-01

    Masato Sumita, Shoichi Ishida, Kazuki Yoshizoe, Ryo Tamura, Kei Terayama, Koji Tsuda

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  19. Entdecken zwischen Wahrscheinlichkeit und Intuition

    Nachrichten aus der Chemie · 2026-06-30

    Andreas T. Wolf

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  20. Foundation models for low-data drug discovery: mining heterogeneous public and proprietary data in neglected indications

    Expert Opinion on Drug Discovery · 2026-08-07

    Michail Papadourakis, Evangelia Efraimia Amaxopoulou, Minos–Timotheos Matsoukas

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