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RESEARCH PAPER · Digital Discovery · 2025

Anubis: Bayesian optimization with unknown feasibility constraints for scientific experimentation

Riley J. Hickman, Gary Tom, Yunheng Zou, Matteo Aldeghi, Alán Aspuru‐Guzik

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

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Anubis: Bayesian optimization with unknown feasibility constraints for scientific experimentationOriginalImproving the mechanical properties of Cantor-like alloys with Bayesian optimization14Self-Driving Laboratories for Chemistry and Materials Science674Constrained composite Bayesian optimization for rational synthesis of polymeric particles6Cross-disciplinary perspectives on the potential for artificial intelligence across chemistry51Bayesian Optimization with Active Constraint Learning for Advanced Manufacturing Process Design16El Agente: An autonomous agent for quantum chemistry54Self-driving laboratories with artificial intelligence: An overview of process systems engineering perspective14Steering towards safe self-driving laboratories41Bayesian Optimization for Chemical Synthesis in the Era of Artificial Intelligence: Advances and Applications19AI‐Driven Advances in Sustainable Materials for Green Energy: From Innovation to Lifecycle Management31On the use of chemical bonding descriptors in machine learning18Advancements and challenges of self-assembled monolayers as buried interfaces in inverted perovskite solar cells: from molecular design to automation-enabled data-driven optimization1Can we automate scientific reasoning in closed-loop experiments using large language models?4Closed-loop agentic AI in drug discovery1Enhancing selectivity and yield in polyethylene hydrogenolysis using goal-aware Bayesian algorithm execution0Multi-objective Bayesian optimization with human-in-the-loop for flexible neuromorphic electronics fabrication0Toward self-driving laboratory 2.0 for chemistry and materials discovery15Smart Exploration of Perovskite Photovoltaics: From AI Driven Discovery to Autonomous Laboratories1Ask the right question: Bayesian-optimized prompting for cross-level knowledge distillation in traffic HOI detection0A Multi-Fidelity Bayesian Optimization Framework for Hypersonic Vehicle Design0A practical guide to Bayesian optimization for organic chemists0The rise of agentic AI in drug discovery from static tools to autonomous virtual scientists0

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  1. Improving the mechanical properties of Cantor-like alloys with Bayesian optimization

    APL Machine Learning · 2024-03-01

    Valtteri Torsti, Tero Mäkinen, Silvia Bonfanti, Juha Koivisto, Mikko J. Alava

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  2. Self-Driving Laboratories for Chemistry and Materials Science

    Chemical Reviews · 2024-08-13

    Gary Tom, Stefan P. Schmid, Sterling G. Baird, Yang Cao, Kourosh Darvish, Han Hao, Stanley Lo, Sergio Pablo‐García, Ella Miray Rajaonson, Marta Skreta, Naruki Yoshikawa, Samantha Corapi, Gun Deniz Akkoc, Felix Strieth‐Kalthoff, Martin T. Seifrid, Alán Aspuru‐Guzik

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  3. Constrained composite Bayesian optimization for rational synthesis of polymeric particles

    Digital Discovery · 2025-01-01

    Fanjin Wang, Maryam Parhizkar, Anthony Henry Harker, Mohan J. Edirisinghe

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  4. Cross-disciplinary perspectives on the potential for artificial intelligence across chemistry

    Chemical Society Reviews · 2025-01-01

    Austin M. Mroz, Annabel R. Basford, Friedrich Hastedt, Isuru Shavindra Jayasekera, Irea Mosquera‐Lois, Ruby Sedgwick, Pedro J. Ballester, Joshua D. Bocarsly, Ehecatl Antonio del Rio‐Chanona, Matthew L. Evans, Jarvist Moore Frost, Alex M. Ganose, Rebecca L. Greenaway, King Kuok Hii, Yingzhen Li, Ruth Misener, Aron Walsh, Dandan Zhang, Kim E. Jelfs

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  5. Bayesian Optimization with Active Constraint Learning for Advanced Manufacturing Process Design

    IISE Transactions · 2025-03-07

    Guoyan Li, Yujia Wang, Swastik Kar, Xiaoning Jin

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  6. El Agente: An autonomous agent for quantum chemistry

    Matter · 2025-07-01

    Yushi Zou, Austin Cheng, Abdulrahman Aldossary, Jiaru Bai, Shi Xuan Leong, Jorge A. Campos-Gonzalez-Angulo, Changhyeok Choi, Cher Tian Ser, Gary Tom, Andrew Wang, Zijian Zhang, Ilya Yakavets, Hao Han, Chris Crebolder, Varinia Bernales, Alán Aspuru‐Guzik

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  7. Self-driving laboratories with artificial intelligence: An overview of process systems engineering perspective

    Computers & Chemical Engineering · 2025-07-26

    You-Hyun Kim, Hayoung Doo, Daeun Shin, Seo Yoon Lee, Seo Yoon Lee, Yugyeong Roh, Seong‐Eun Park, Heejin Song, Yujin Jung, Hyuk Jun Yoo, Sang Soo Han, Jong Woo Kim, Maximilian O. Besenhard, Ye Seol Lee, Jonggeol Na

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  8. Steering towards safe self-driving laboratories

    Nature Reviews Chemistry · 2025-08-18

    Shi Xuan Leong, Caleb E. Griesbach, Rui Zhang, Kourosh Darvish, Yuchi Zhao, Abhijoy Mandal, Yushi Zou, Han Hao, Varinia Bernales, Alán Aspuru‐Guzik

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  9. Bayesian Optimization for Chemical Synthesis in the Era of Artificial Intelligence: Advances and Applications

    Processes · 2025-08-23

    Runqiu Shen, Guihua Luo, An Su

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  10. AI‐Driven Advances in Sustainable Materials for Green Energy: From Innovation to Lifecycle Management

    SusMat · 2025-09-03

    Yuehui Xian, Cheng Li, Yangyang Xu, Yumei Zhou, Dezhen Xue

    Read original paper ↗ ·

  11. On the use of chemical bonding descriptors in machine learning

    Coordination Chemistry Reviews · 2025-11-25

    Michele Tomasini, Lucia Caporaso, Martí Gimferrer, Albert Poater

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  12. Advancements and challenges of self-assembled monolayers as buried interfaces in inverted perovskite solar cells: from molecular design to automation-enabled data-driven optimization

    Journal of Materials Chemistry A · 2026-01-01

    Chengxu Zhang, Zhenzhen Yin, Li Shi, Dongsheng Chen, Weiyou Yang, Minghui Shang

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  13. Can we automate scientific reasoning in closed-loop experiments using large language models?

    Digital Discovery · 2026-01-01

    A. Cisse, Max Cooper, Mengjia Zhu, Xenophon Evangelopoulos, Andrew Ian Cooper

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  14. Closed-loop agentic AI in drug discovery

    RSC Medicinal Chemistry · 2026-01-01

    Pranal Chhetri

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  15. Enhancing selectivity and yield in polyethylene hydrogenolysis using goal-aware Bayesian algorithm execution

    Digital Discovery · 2026-01-01

    Makenna L. Pennel, Akash Ramdas, S. J. Gasiorowski, Sathya R. Chitturi, Willie Neiswanger, Nicholas Broadbent, Mike Dunne, Felipe H. da Jornada, Daniel F. Ratner, Christopher J. Tassone, Matteo Cargnello

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  16. Multi-objective Bayesian optimization with human-in-the-loop for flexible neuromorphic electronics fabrication

    Journal of Materials Chemistry C · 2026-01-01

    Benius Dunn, J. Meza-Arroyo, Armi Tiihonen, Mark Lee, Julia W. P. Hsu

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  17. Toward self-driving laboratory 2.0 for chemistry and materials discovery

    Materials Horizons · 2026-01-01

    Heeseung Lee, Hyuk Jun Yoo, Hye Su Jang, Byeongho Park, Yang Jeong Park, Sang Soo Han

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  18. Smart Exploration of Perovskite Photovoltaics: From AI Driven Discovery to Autonomous Laboratories

    Advanced Energy Materials · 2026-03-27

    Wenning Chen, Zheyu Zhang, Kelvian T. Mularso, Bonghyun Jo, Hyun Suk Jung

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  19. Ask the right question: Bayesian-optimized prompting for cross-level knowledge distillation in traffic HOI detection

    Neurocomputing · 2026-05-23

    Junli Liu, Yanzhan Chen, Xiaofeng Liu, Ruiguang Liu

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  20. A Multi-Fidelity Bayesian Optimization Framework for Hypersonic Vehicle Design

    AIAA International Space Planes and Hypersonic Systems and Technologies Conference · 2026-06-29

    Alberto Perlini, Mattia Bertolini, Giulio Gori

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  21. A practical guide to Bayesian optimization for organic chemists

    Chem Catalysis · 2026-10-01

    Rachel Shey, Sven Roediger, Abigail G. Doyle, Julian G. West

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  22. The rise of agentic AI in drug discovery from static tools to autonomous virtual scientists

    npj Drug Discovery. · 2026-10-12

    Donghai Zhao, Meijing Fang, Lexiao Mao, Yuchen Zhu, Qun Su, Hui Shi, Hongxia Xu, Lanqing Li, Tingjun Hou, Chang-Yu Hsieh

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