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Designing functional molecules and advanced materials requires complex design choices: tuning continuous process parameters such as temperatures or flow rates, while simultaneously selecting catalysts or solvents.
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On-the-fly machine-learning for high-throughput experiments: search for rare-earth-free permanent magnets
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Predictive entropy search for efficient global optimization of black-box functions
José Miguel Hernández-Lobato, Matthew W Hoffman, and Zoubin Ghahramani · 2014
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Relativistic gw calculations on ch 3 nh 3 pbi 3 and ch 3 nh 3 sni 3 perovskites for solar cell applications
Paolo Umari, Edoardo Mosconi, and Filippo De Angelis · 2014
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Cation role in structural and electronic properties of 3d organic–inorganic halide perovskites: a dft analysis
Giacomo Giorgi, Jun-Ichi Fujisawa, Hiroshi Segawa, and Koichi Yamashita · 2014
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Accelerating electrolyte discovery for energy storage with high-throughput screening
Lei Cheng, Rajeev S Assary, Xiaohui Qu, Anubhav Jain, Shyue Ping Ong, Nav Nidhi Rajput, Kristin Persson, and Larry A Curtiss · 2015
Chemos: Orchestrating autonomous experimentation
Loïc M Roch, Florian Häse, Christoph Kreisbeck, Teresa Tamayo-Mendoza, Lars PE Yunker, Jason E Hein, and Alán Aspuru-Guzik · 2018
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Using evolutionary algorithms and machine learning to explore sequence space for the discovery of antimicrobial peptides
Mari Yoshida, Trevor Hinkley, Soichiro Tsuda, Yousef M Abul-Haija, Roy T McBurney, Vladislav Kulikov, Jennifer S Mathieson, Sabrina Galiñanes Reyes, Maria D Castro, and Leroy Cronin · 2018
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Accelerated discovery of metallic glasses through iteration of machine learning and high-throughput experiments
Fang Ren, Logan Ward, Travis Williams, Kevin J Laws, Christopher Wolverton, Jason Hattrick-Simpers, and Apurva Mehta · 2018
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Reconfigurable system for automated optimization of diverse chemical reactions
Anne-Catherine Bédard, Andrea Adamo, Kosi C Aroh, M Grace Russell, Aaron A Bedermann, Jeremy Torosian, Brian Yue, Klavs F Jensen, and Timothy F Jamison · 2018
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An autonomous self-optimizing flow reactor for the synthesis of natural product carpanone
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A novel internet-based reaction monitoring, control and autonomous self-optimization platform for chemical synthesis
Daniel E Fitzpatrick, Claudio Battilocchio, and Steven V Ley · 2015
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Simultaneous solvent screening and reaction optimization in microliter slugs
Brandon J Reizman and Klavs F Jensen · 2015
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Taking the human out of the loop: A review of bayesian optimization
Bobak Shahriari, Kevin Swersky, Ziyu Wang, Ryan P Adams, and Nando De Freitas · 2015
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Methods for improving bayesian optimization for automl
Matthias Feurer, Aaron Klein, Katharina Eggensperger, Jost Springenberg, Manuel Blum, and Frank Hutter · 2015
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Scalable bayesian optimization using deep neural networks
Jasper Snoek, Oren Rippel, Kevin Swersky, Ryan Kiros, Nadathur Satish, Narayanan Sundaram, Mostofa Patwary, Mr Prabhat, and Ryan Adams · 2015
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Bayesian optimization for synthetic gene design
Javier Gonzalez, Joseph Longworth, David C James, and Neil D Lawrence · 2015
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Adaptive control processes: a guided tour
Richard E Bellman · 2015
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Daniel Cortés-Borda, Eric Wimmer, Boris Gouilleux, Elvina Barré, Nicolas Oger, Lubna Goulamaly, Louis Peault, Benoît Charrier, Charlotte Truchet, Patrick Giraudeau, et al · 2018
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Optimum catalyst selection over continuous and discrete process variables with a single droplet microfluidic reaction platform
Lorenz M Baumgartner, Connor W Coley, Brandon J Reizman, Kevin W Gao, and Klavs F Jensen · 2018
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Automatic chemical design using a data-driven continuous representation of molecules
Rafael Gómez-Bombarelli, Jennifer N. Wei, David Duvenaud, JoséMiguel Hernández-Lobato, Benjamín Sánchez-Lengeling, Dennis Sheberla, Jorge Aguilera-Iparraguirre, Timothy D. Hirzel, Ryan P. Adams, and Alán Aspuru-Guzik · 2018
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Bayesian optimization for accelerated drug discovery
E. O. Pyzer-Knapp · 2018
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Phoenics: A bayesian optimizer for chemistry
Florian Häse, Loïc M Roch, Christoph Kreisbeck, and Alán Aspuru-Guzik · 2018
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Chimera: enabling hierarchy based multi-objective optimization for self-driving laboratories
Florian Häse, Loïc M Roch, and Alán Aspuru-Guzik · 2018
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Non-fullerene acceptors for organic solar cells
Cenqi Yan, Stephen Barlow, Zhaohui Wang, He Yan, Alex K-Y Jen, Seth R Marder, and Xiaowei Zhan · 2018
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Organic solar cells based on non-fullerene acceptors
Jianhui Hou, Olle Inganäs, Richard H Friend, and Feng Gao · 2018
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Toward predicting efficiency of organic solar cells via machine learning and improved descriptors
Harikrishna Sahu, Weining Rao, Alessandro Troisi, and Haibo Ma · 2018
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Mordred: a molecular descriptor calculator
Hirotomo Moriwaki, Yu-Shi Tian, Norihito Kawashita, and Tatsuya Takagi · 2018
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Phoenics: A bayesian optimizer for chemistry
Florian Häse, Loïc M Roch, Christoph Kreisbeck, and Alán Aspuru-Guzik · 2018
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Chimera: enabling hierarchy based multi-objective optimization for self-driving laboratories
Florian Häse, Loïc M Roch, and Alán Aspuru-Guzik · 2018
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The evolution of high-throughput experimentation in pharmaceutical development and perspectives on the future
Steven M Mennen, Carolina Alhambra, C Liana Allen, Mario Barberis, Simon Berritt, Thomas A Brandt, Andrew D Campbell, Jesús Castañón, Alan H Cherney, Melodie Christensen, et al · 2019
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Next-generation experimentation with self-driving laboratories
Florian Häse, Loïc M Roch, and Alán Aspuru-Guzik · 2019
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Autonomous discovery in the chemical sciences part i: Progress
Klavs F Jensen, Connor W Coley, and Natalie S Eyke · 2019
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Autonomous discovery in the chemical sciences part ii: Outlook
Connor W Coley, Natalie S Eyke, and Klavs F Jensen · 2019
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A robotic platform for flow synthesis of organic compounds informed by ai planning
Connor W Coley, Dale A Thomas, Justin AM Lummiss, Jonathan N Jaworski, Christopher P Breen, Victor Schultz, Travis Hart, Joshua S Fishman, Luke Rogers, Hanyu Gao, et al · 2019
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Progress and prospects for accelerating materials science with automated and autonomous workflows
Helge S Stein and John M Gregoire · 2019
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A kriging-based approach to autonomous experimentation with applications to x-ray scattering
Marcus M Noack, Kevin G Yager, Masafumi Fukuto, Gregory S Doerk, Ruipeng Li, and James A Sethian · 2019
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Self-driving laboratory for accelerated discovery of thin-film materials
Benjamin P MacLeod, Fraser GL Parlane, Thomas D Morrissey, Florian Häse, Loïc M Roch, Kevan E Dettelbach, Raphaell Moreira, Lars PE Yunker, Michael B Rooney, Joseph R Deeth, et al · 2019
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Accelerated discovery of organic polymer photocatalysts for hydrogen evolution from water through the integration of experiment and theory
Yang Bai, Liam Wilbraham, Benjamin J Slater, Martijn A Zwijnenburg, Reiner Sebastian Sprick, and Andrew I Cooper · 2019
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Julius von Kügelgen, Paul K Rubenstein, Bernhard Schölkopf, and Adrian Weller · 2019
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Variational bayesian optimal experimental design
Adam Foster, Martin Jankowiak, Elias Bingham, Paul Horsfall, Yee Whye Teh, Thomas Rainforth, and Noah Goodman · 2019
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Dealing with categorical and integer-valued variables in bayesian optimization with gaussian processes
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