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RESEARCH PAPER · Angewandte Chemie · 2017

Human versus Robots in the Discovery and Crystallization of Gigantic Polyoxometalates

Vasilios Duros, Jonathan Grizou, Weimin Xuan, Zied Hosni, De‐Liang Long, Haralampos N. Miras, Leroy Cronin

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Human versus Robots in the Discovery and Crystallization of Gigantic PolyoxometalatesOriginal{Nb288O768(OH)48(CO3)12}: A Macromolecular Polyoxometalate with Close to 300 Niobium Atoms162{Nb288O768(OH)48(CO3)12}: A Macromolecular Polyoxometalate with Close to 300 Niobium Atoms19Next-Generation Experimentation with Self-Driving Laboratories421Difference in the Formation of Two Structural Types of V-Shaped MII3 Clusters: Diffraction, Mass Spectrometry, and Magnetism9Identifying Physico-Chemical Laws from the Robotically Collected Data0Identifying Physico-Chemical Laws from the Robotically Collected Data0Autonome Entdeckung in den chemischen Wissenschaften, Teil I: Fortschritt12Autonomous Discovery in the Chemical Sciences Part I: Progress317Learning with Large Databases0Data-Based Methods for Materials Design and Discovery: Basic Ideas and General Methods10An Autonomous Chemical Robot Discovers the Rules of Inorganic Coordination Chemistry without Prior Knowledge60An Autonomous Chemical Robot Discovers the Rules of Inorganic Coordination Chemistry without Prior Knowledge12Machine learning and AI-based approaches for bioactive ligand discovery and GPCR-ligand recognition107High‐Throughput Approaches for the Discovery of Supramolecular Organic Cages29Molecular Machine Learning: The Future of Synthetic Chemistry?72Molekulares maschinelles Lernen: Die Zukunft der Synthesechemie?3Statistical Analysis of Glycosylation Reactions28Emerging materials intelligence ecosystems propelled by machine learning441Failure-Experiment-Supported Optimization of Poorly-Reproducible Synthetic Conditions for Novel Lanthanide Metal-Organic Frameworks0G ryffin : An algorithm for Bayesian optimization of categorical variables informed by expert knowledge170Assisted Self‐Assembly to Target Heterometallic Mn‐Nd and Mn‐Sm SMMs: Synthesis and Magnetic Characterisation of [Mn7Ln3(O)4(OH)4(mdea)3(piv)9(NO3)3] (Ln=Nd, Sm, Eu, Gd)**12Automated exploration of DNA-based structure self-assembly networks2Failure‐Experiment‐Supported Optimization of Poorly Reproducible Synthetic Conditions for Novel Lanthanide Metal‐Organic Frameworks with Two‐Dimensional Secondary Building Units**12Predicting Real-time Scientific Experiments Using Transformer models and Reinforcement Learning1Active meta-learning for predicting and selecting perovskite crystallization experiments24Exploring Optimal Reaction Conditions Guided by Graph Neural Networks and Bayesian Optimization0Recent Developments in Process Digitalisation for Advanced Nanomaterial Syntheses11Automated and intelligent chemical synthesis5Using genetic algorithms to systematically improve the synthesis conditions of Al-PMOF31Towards Active Learning for Action Spotting in Association Football Videos26Curiosity-driven AI for Science : Automated Discovery of Self-Organized Structures0Combining Bayesian optimization and automation to simultaneously optimize reaction conditions and routes29Accelerating Materials Discovery for Polymer Solar Cells: Data-Driven Insights Enabled by Natural Language Processing10When Metal Nanoclusters Meet Smart Synthesis31Foams with 3D Spatially Programmed Mechanics Enabled by Autonomous Active Learning on Viscous Thread Printing8Driving sustainable energy: The role of polyoxometalates (POMs) in photoelectrochemical hydrogen production30SCU-Hand: Soft Conical Universal Robotic Hand for Scooping Granular Media from Containers of Various Sizes3Self-driving laboratories with artificial intelligence: An overview of process systems engineering perspective14Organophosphonate Ligation Approach for the Controlled Assembly of Gigantic Polyoxometalate Clusters9

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  1. {Nb288O768(OH)48(CO3)12}: A Macromolecular Polyoxometalate with Close to 300 Niobium Atoms

    Angewandte Chemie International Edition · 2018-05-29

    Yan‐Lan Wu, Xin‐Xiong Li, Yan‐Jie Qi, Hao Yu, Lu Jin, Shou‐Tian Zheng

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  2. {Nb288O768(OH)48(CO3)12}: A Macromolecular Polyoxometalate with Close to 300 Niobium Atoms

    Angewandte Chemie · 2018-05-29

    Yan‐Lan Wu, Xin‐Xiong Li, Yan‐Jie Qi, Hao Yu, Lu Jin, Shou‐Tian Zheng

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  3. Next-Generation Experimentation with Self-Driving Laboratories

    Trends in Chemistry · 2019-03-06

    Florian Häse, Loı̈c M. Roch, Alán Aspuru‐Guzik

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  4. Difference in the Formation of Two Structural Types of V-Shaped MII3 Clusters: Diffraction, Mass Spectrometry, and Magnetism

    Inorganic Chemistry · 2019-05-13

    Jie Wang, Yanfang Wu, Mohamedally Kurmoo, Ming‐Hua Zeng

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  5. Identifying Physico-Chemical Laws from the Robotically Collected Data

    ChemRxiv · 2019-07-03

    Liwei Cao, Danilo Russo, Vassilios S. Vassiliadis, Alexei A. Lapkin

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  6. Identifying Physico-Chemical Laws from the Robotically Collected Data

    ChemRxiv · 2019-07-03

    Liwei Cao, Danilo Russo, Vassilios S. Vassiliadis, Alexei A. Lapkin

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  7. Autonome Entdeckung in den chemischen Wissenschaften, Teil I: Fortschritt

    Angewandte Chemie · 2019-09-25

    Connor W. Coley, Natalie S. Eyke, Klavs F. Jensen

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  8. Autonomous Discovery in the Chemical Sciences Part I: Progress

    Angewandte Chemie International Edition · 2019-09-25

    Connor W. Coley, Natalie S. Eyke, Klavs F. Jensen

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  9. Learning with Large Databases

    Synthesis lectures on materials and optics · 2020-01-01

    Ghanshyam Pilania, Prasanna V. Balachandran, James E. Gubernatis, Turab Lookman

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  10. Data-Based Methods for Materials Design and Discovery: Basic Ideas and General Methods

    Synthesis lectures on materials and optics · 2020-03-06

    Ghanshyam Pilania, Prasanna V. Balachandran, James E. Gubernatis, Turab Lookman

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  11. An Autonomous Chemical Robot Discovers the Rules of Inorganic Coordination Chemistry without Prior Knowledge

    Angewandte Chemie International Edition · 2020-04-19

    Luzian Porwol, Daniel J. Kowalski, Alon Henson, De‐Liang Long, Nicola L. Bell, Leroy Cronin

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  12. An Autonomous Chemical Robot Discovers the Rules of Inorganic Coordination Chemistry without Prior Knowledge

    Angewandte Chemie · 2020-04-20

    Luzian Porwol, Daniel J. Kowalski, Alon Henson, De‐Liang Long, Nicola L. Bell, Leroy Cronin

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  13. Machine learning and AI-based approaches for bioactive ligand discovery and GPCR-ligand recognition

    Methods · 2020-07-06

    Sebastian Raschka, Benjamin Kaufman

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  14. High‐Throughput Approaches for the Discovery of Supramolecular Organic Cages

    ChemPlusChem · 2020-07-28

    Rebecca L. Greenaway, Kim E. Jelfs

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  15. Molecular Machine Learning: The Future of Synthetic Chemistry?

    Angewandte Chemie International Edition · 2020-09-15

    Philipp Miro Pflüger, Frank Glorius

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  16. Molekulares maschinelles Lernen: Die Zukunft der Synthesechemie?

    Angewandte Chemie · 2020-09-15

    Philipp Miro Pflüger, Frank Glorius

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  17. Statistical Analysis of Glycosylation Reactions

    Chemistry - A European Journal · 2020-09-16

    Chun‐Wei Chang, Mei‐Huei Lin, Cheng‐Chung Wang

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  18. Emerging materials intelligence ecosystems propelled by machine learning

    Nature Reviews Materials · 2020-11-09

    Rohit Batra, Le Song, Rampi Ramprasad

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  19. Failure-Experiment-Supported Optimization of Poorly-Reproducible Synthetic Conditions for Novel Lanthanide Metal-Organic Frameworks

    ChemRxiv · 2021-03-09

    Yu Kitamura, Emi Terado, Zechen Zhang, Hirofumi Yoshikawa, Tomoko Inose, Hiroshi Uji‐i, Masaharu Tanimizu, Akihiro Inokuchi, Yoshinobu Kamakura, Daisuke Tanaka

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  20. G ryffin : An algorithm for Bayesian optimization of categorical variables informed by expert knowledge

    Applied Physics Reviews · 2021-07-15

    Florian Häse, Matteo Aldeghi, Riley J. Hickman, Loïc M. Roch, Alán Aspuru‐Guzik

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  21. Assisted Self‐Assembly to Target Heterometallic Mn‐Nd and Mn‐Sm SMMs: Synthesis and Magnetic Characterisation of [Mn7Ln3(O)4(OH)4(mdea)3(piv)9(NO3)3] (Ln=Nd, Sm, Eu, Gd)**

    Chemistry - A European Journal · 2021-09-23

    Hagen Kaemmerer, Valeriu Mereacre, A.M. Ako, Samir Mameri, Christopher E. Anson, Rodolphe Clérac, Annie K. Powell

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  22. Automated exploration of DNA-based structure self-assembly networks

    Royal Society Open Science · 2021-10-01

    Léo Cazenille, Alexandre Baccouche, Nathanaël Aubert-Kato

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  23. Failure‐Experiment‐Supported Optimization of Poorly Reproducible Synthetic Conditions for Novel Lanthanide Metal‐Organic Frameworks with Two‐Dimensional Secondary Building Units**

    Chemistry - A European Journal · 2021-10-09

    Yu Kitamura, Emi Terado, Zechen Zhang, Hirofumi Yoshikawa, Tomoko Inose, Hiroshi Uji‐i, Masaharu Tanimizu, Akihiro Inokuchi, Yoshinobu Kamakura, Daisuke Tanaka

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  24. Predicting Real-time Scientific Experiments Using Transformer models and Reinforcement Learning

    IEEE International Conference on Machine Learning and Applications (ICMLA) · 2021-12-01

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  25. Active meta-learning for predicting and selecting perovskite crystallization experiments

    The Journal of Chemical Physics · 2022-01-23

    Venkateswaran Shekar, Gareth Nicholas, Mansoor Ani Najeeb, Margaret Zeile, Vincent Yu, Xiaorong Wang, Dylan Slack, Zhi Li, Philip W. Nega, Emory M. Chan, Alexander J. Norquist, Joshua Schrier, Sorelle A. Friedler

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  26. Exploring Optimal Reaction Conditions Guided by Graph Neural Networks and Bayesian Optimization

    Research Square · 2022-06-07

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  27. Recent Developments in Process Digitalisation for Advanced Nanomaterial Syntheses

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  28. Automated and intelligent chemical synthesis

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  29. Using genetic algorithms to systematically improve the synthesis conditions of Al-PMOF

    Communications Chemistry · 2022-12-10

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  30. Towards Active Learning for Action Spotting in Association Football Videos

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  31. Curiosity-driven AI for Science : Automated Discovery of Self-Organized Structures

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  32. Combining Bayesian optimization and automation to simultaneously optimize reaction conditions and routes

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  33. Accelerating Materials Discovery for Polymer Solar Cells: Data-Driven Insights Enabled by Natural Language Processing

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  34. When Metal Nanoclusters Meet Smart Synthesis

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  35. Foams with 3D Spatially Programmed Mechanics Enabled by Autonomous Active Learning on Viscous Thread Printing

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  36. Driving sustainable energy: The role of polyoxometalates (POMs) in photoelectrochemical hydrogen production

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  37. SCU-Hand: Soft Conical Universal Robotic Hand for Scooping Granular Media from Containers of Various Sizes

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  39. Organophosphonate Ligation Approach for the Controlled Assembly of Gigantic Polyoxometalate Clusters

    Journal of the American Chemical Society · 2026-03-17

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