Papers citing Next-Generation Experimentation with Self-Driving Laboratories
DeepReac+: deep active learning for quantitative modeling of organic chemical reactions
Chemical Science · 2021
Yukang Gong, Dongyu Xue, Guohui Chuai, Jing Yu, Qi Liu
Read original paper ↗ ·First-Principles Calculations of Stability, Electronic Structure, and Sorption Properties of Nanoparticle Systems
Journal of Computer Chemistry Japan · 2021
Gerardo Valadez Huerta, Yūsuke Nanba, Nor Diana Binti Zulkifli, David Samuel Rivera Rocabado, Takayoshi Ishimoto, Michihisa Koyama
Read original paper ↗ ·Golem: an algorithm for robust experiment and process optimization
Chemical Science · 2021
Matteo Aldeghi, Florian Häse, Riley J. Hickman, Isaac Tamblyn, Alán Aspuru‐Guzik
Read original paper ↗ ·Impact of Blended Approach on Second Year Home Economics Students’ Biology Practical Achievement in Two Districts of Oti Region, Ghana
International Journal of Sciences · 2021
Samuel Klu, Yaw Ameyaw, WHK Hordzi
Read original paper ↗ ·Toward Machine Learning-Enhanced High-Throughput Experimentation
Trends in Chemistry · 2021
Natalie S. Eyke, Brent A. Koscher, Klavs F. Jensen
Read original paper ↗ ·Future medicinal chemists experience flow chemistry: optimization by experimental design of the limiting synthetic step to the antifungal drug econazole nitrate
Journal of Flow Chemistry · 2021
Bruno Cerra, Antimo Gioiello
Read original paper ↗ ·Identification of the dominant recombination process for perovskite solar cells based on machine learning
Cell Reports Physical Science · 2021
Vincent Marc Le Corre, Tejas S. Sherkar, Marten Koopmans, L. Jan Anton Koster
Read original paper ↗ ·Data-Driven Strategies for Accelerated Materials Design
Accounts of Chemical Research · 2021
Robert Pollice, Gabe Gomes, Matteo Aldeghi, Riley J. Hickman, Mario Krenn, Cyrille Lavigne, Michael Lindner-D’Addario, AkshatKumar Nigam, Cher Tian Ser, Zhenpeng Yao, Alán Aspuru‐Guzik
Read original paper ↗ ·Bayesian reaction optimization as a tool for chemical synthesis
Nature · 2021
Benjamin J. Shields, Jason M. Stevens, Jun Li, Marvin Parasram, Farhan Damani, Jesus I. Martinez Alvarado, Jacob M. Janey, Ryan Prescott Adams, Abigail G. Doyle
Read original paper ↗ ·Digital navigation of energy–structure–function maps for hydrogen-bonded porous molecular crystals
Nature Communications · 2021
Chengxi Zhao, Linjiang Chen, Yu Che, Zhongfu Pang, Xiaofeng Wu, Yunxiang Lu, Honglai Liu, Graeme Matthew Day, Andrew Ian Cooper
Read original paper ↗ ·100th Anniversary of Macromolecular Science Viewpoint: Data-Driven Protein Design
ACS Macro Letters · 2021
Andrew L. Ferguson, Rama Ranganathan
Read original paper ↗ ·Data Science, Machine Learning and Artificial Intelligence Applied to Metals and Alloys Research: Past, Present, and Future
Elsevier eBooks · 2021
Raymundo Arróyave
Read original paper ↗ ·A Bag of Tricks for Automated De Novo Design of Molecules with the Desired Properties: Application to EGFR Inhibitor Discovery
ChemRxiv · 2021
Maria V. Korshunova, Niles Huang, Stephen J. Capuzzi, Dmytro S. Radchenko, Olena Savych, Yuriy S. Moroz, Carrow I. Wells, Timothy Mark Willson, Alexander Tropsha, Olexandr Isayev
Read original paper ↗ ·A Bag of Tricks for Automated De Novo Design of Molecules with the Desired Properties: Application to EGFR Inhibitor Discovery
ChemRxiv · 2021
Maria V. Korshunova, Niles Huang, Stephen J. Capuzzi, Dmytro S. Radchenko, Olena Savych, Yurii S. Moroz, Carrow I. Wells, Timothy Mark Willson, Alexander Tropsha, Olexandr Isayev
Read original paper ↗ ·Self-Driving Laboratories for Development of New Functional Materials and Optimizing Known Reactions
Nanomaterials · 2021
Mikhail A. Soldatov, Vera V. Butova, Danil M. Pashkov, Maria A. Butakova, P. V. Medvedev, Andrey V. Chernov, Alexander V. Soldatov
Read original paper ↗ ·Gemini: Dynamic Bias Correction for Autonomous Experimentation and Molecular Simulation
arXiv (Cornell University) · 2021
Riley J. Hickman, Florian Häse, Loı̈c M. Roch, Alán Aspuru‐Guzik
Read original paper ↗ ·Lessons learned from device modeling of organic & perovskite solar cells
Venue not supplied by source · 2021
Vincent Le Corre
Read original paper ↗ ·Determining the Activity Series with the Fewest Experiments Using Sorting Algorithms
Journal of Chemical Education · 2021
Joshua Schrier, Michael Tynes, Lillian Cain
Read original paper ↗ ·Machine learning in materials science: From explainable predictions to autonomous design
Computational Materials Science · 2021
Ghanshyam Pilania
Read original paper ↗ ·Olympus: a benchmarking framework for noisy optimization and experiment planning
Machine Learning Science and Technology · 2021
Florian Häse, Matteo Aldeghi, Riley J Hickman, Loïc M Roch, Melodie Christensen, Elena Liles, Jason E Hein, Alán Aspuru‐Guzik
Read original paper ↗ ·Data Science in Chemical Engineering: Applications to Molecular Science
Annual Review of Chemical and Biomolecular Engineering · 2021
Chowdhury M. Ashraf, Nisarg Joshi, David A. C. Beck, Jim Pfaendtner
Read original paper ↗ ·Machine learning for quantum physics and quantum physics for machine learning
Venue not supplied by source · 2021
Patrick Huembeli
Read original paper ↗ ·Diversity-oriented synthesis of polymer membranes with ion solvation cages
Nature · 2021
Miranda J. Baran, Mark E. Carrington, Swagat Sahu, Artem Baskin, Junhua Song, Michael A. Baird, Kee Sung Han, Karl Todd Mueller, Simon J. Teat, Stephen M. Meckler, Chengyin Fu, David Prendergast, Brett A. Helms
Read original paper ↗ ·Bias free multiobjective active learning for materials design and discovery
Nature Communications · 2021
Kevin Maik Jablonka, Giriprasad Melpatti Jothiappan, Shefang Wang, Berend Smit, Brian Yoo
Read original paper ↗ ·RetroPrime: A Diverse, plausible and Transformer-based method for Single-Step retrosynthesis predictions
Chemical Engineering Journal · 2021
Xiaorui Wang, Yuquan Li, Jiezhong Qiu, Guangyong Chen, Huanxiang Liu, Ben Liao, Chang‐Yu Hsieh, Xiaojun Yao
Read original paper ↗ ·Machine learning in clinical decision making
Med · 2021
Lorenz Adlung, Yotam Cohen, Uria Mor, Eran Elinav
Read original paper ↗ ·AI tool makes phase identification crystal clear
Nature Computational Science · 2021
Wenhao Q. Sun, Michael F. Toney
Read original paper ↗ ·Machine learning directed drug formulation development
Advanced Drug Delivery Reviews · 2021
Pauric Bannigan, Matteo Aldeghi, Zeqing Bao, Florian Häse, Alán Aspuru‐Guzik, Christine J. Allen
Read original paper ↗ ·Advancing the Pareto front for thin-film materials using a self-driving laboratory
arXiv (Cornell University) · 2021
Benjamin P. MacLeod, Fraser G. L. Parlane, Connor C. Rupnow, Kevan E. Dettelbach, Michael S. Elliott, Thomas D. Morrissey, Ted H. Haley, Oleksii Proskurin, Michael B. Rooney, Nina Taherimakhsousi, David Dvořák, Hsi Nien Chiu, Christopher E. B. Waizenegger, Karry Ocean, Mehrdad Mokhtari, Curtis P. Berlinguette
Read original paper ↗ ·Advancing the Pareto front using a self-driving laboratory
arXiv (Cornell University) · 2021
Benjamin P. MacLeod, Fraser G. L. Parlane, Kevan E. Dettelbach, Michael S. Elliott, Connor C. Rupnow, Thomas D. Morrissey, Ted H. Haley, Oleksii Proskurin, Michael B. Rooney, Nina Taherimakhsousi, David Dvořák, Hsi Nien Chiu, Christopher E. B. Waizenegger, Karry Ocean, Curtis P. Berlinguette
Read original paper ↗ ·Nobel Turing Challenge: creating the engine for scientific discovery
npj Systems Biology and Applications · 2021
Hiroaki Kitano
Read original paper ↗ ·The data-intensive scientific revolution occurring where two-dimensional materials meet machine learning
Cell Reports Physical Science · 2021
Hang Yin, Zhehao Sun, Zhuo Wang, Dawei Tang, Cheng Heng Pang, Xue‐Feng Yu, Amanda Susan Barnard, Haitao Zhao, Zongyou Yin
Read original paper ↗ ·Ethical Artificial Intelligence in Chemical Research and Development: A Dual Advantage for Sustainability
Science and Engineering Ethics · 2021
Erik Hermann, Günter Hermann, Jean Christophe Tremblay
Read original paper ↗ ·Machine learning elastic constants of multi-component alloys
Computational Materials Science · 2021
Vivek Revi, Saurabh Kasodariya, Anjana Talapatra, Ghanshyam Pilania, Alankar Alankar
Read original paper ↗ ·G ryffin : An algorithm for Bayesian optimization of categorical variables informed by expert knowledge
Applied Physics Reviews · 2021
Florian Häse, Matteo Aldeghi, Riley J. Hickman, Loïc M. Roch, Alán Aspuru‐Guzik
Read original paper ↗ ·Standardisierung und Kontrolle von Grignard‐Reaktionen mittels Online‐NMR in einer universellen chemischen Syntheseplattform
Angewandte Chemie · 2021
Martin Bornemann‐Pfeiffer, Jakob B. Wolf, Klas Meyer, Simon Kern, Davide Angelone, Artem I. Leonov, Leroy Cronin, Franziska Emmerling
Read original paper ↗ ·Standardization and Control of Grignard Reactions in a Universal Chemical Synthesis Machine using online NMR
Angewandte Chemie International Edition · 2021
Martin Bornemann‐Pfeiffer, Jakob B. Wolf, Klas Meyer, Simon Kern, Davide Angelone, Artem I. Leonov, Leroy Cronin, Franziska Emmerling
Read original paper ↗ ·Autonomous experimentation systems for materials development: A community perspective
Matter · 2021
Eric A. Stach, Brian DeCost, Aaron Gilad Kusne, Jason R. Hattrick-Simpers, Keith A. Brown, Kristofer G. Reyes, Joshua Schrier, Simon J. L. Billinge, Tonio Buonassisi, Ian T Foster, Carla Pedro Gomes, John M. Gregoire, Apurva Mehta, Joseph H. Montoya, Elsa Olivetti, Chiwoo Park, Eli Rotenberg, Semion K. Saikin, Sylvia Smullin, Valentin Stanev, Benji Maruyama
Read original paper ↗ ·Data-science driven autonomous process optimization
Communications Chemistry · 2021
Melodie Christensen, Lars P. E. Yunker, Folarin Adedeji, Florian Häse, Loı̈c M. Roch, Tobias Gensch, Gabe Gomes, Tara Zepel, Matthew S. Sigman, Alán Aspuru‐Guzik, Jason E. Hein
Read original paper ↗ ·Technological Innovations in Photochemistry for Organic Synthesis: Flow Chemistry, High-Throughput Experimentation, Scale-up, and Photoelectrochemistry
Chemical Reviews · 2021
Laura Buglioni, Fabian Raymenants, Aidan Slattery, Stefan D. A. Zondag, Timothy Noël
Read original paper ↗ ·Artificial Intelligence Applied to Battery Research: Hype or Reality?
Chemical Reviews · 2021
Teo Lombardo, Marc Duquesnoy, Hassna El-Bouysidy, Fabian Årén, A. Gallo‐Bueno, Peter Bjørn Jørgensen, Arghya Bhowmik, Arnaud Demortière, Elixabete Ayerbe, Francisco Alcaide, Marine Reynaud, Javier Carrasco, Alexis Grimaud, Chao Zhang, Tejs Vegge, Patrik Johansson, Alejandro A. Franco
Read original paper ↗ ·Machine learning in solid heterogeneous catalysis: Recent developments, challenges and perspectives
Chemical Engineering Science · 2021
Yani Guan, Donovan Chaffart, Guihua Liu, Zhaoyang Tan, Dongsheng Zhang, Yanji Wang, Jingde Li, Luis Ricardez‐Sandoval
Read original paper ↗ ·Re‐imagining Priorities for Chemistry: A Central Science for “Freedom from Fear and Want”
Angewandte Chemie International Edition · 2021
Stephen A. Matlin, Alain Krief, Henning Hopf, Goverdhan Mehta
Read original paper ↗ ·Re‐imagining Priorities for Chemistry: A Central Science for “Freedom from Fear and Want”
Angewandte Chemie · 2021
Stephen A. Matlin, Alain Krief, Henning Hopf, Goverdhan Mehta
Read original paper ↗ ·Benchmarking the performance of Bayesian optimization across multiple experimental materials science domains
npj Computational Materials · 2021
Qiaohao Liang, Aldair E. Gongora, Zekun Ren, Armi Tiihonen, Zhe Liu, Shijing Sun, James R. Deneault, Daniil Bash, Flore Mekki‐Berrada, Saif A. Khan, Kedar Hippalgaonkar, Benji Maruyama, Keith A. Brown, John Sheridan Fisher, Tonio Buonassisi
Read original paper ↗ ·Safe Reinforcement Learning in Simulated Environment of Self-Driving Laboratory
Venue not supplied by source · 2021
Andrey V. Chernov, Ilias Κ. Savvas, Maria A. Butakova, Oleg O. Kartashov
Read original paper ↗ ·Data-Centric Architecture for Self-Driving Laboratories with Autonomous Discovery of New Nanomaterials
Nanomaterials · 2021
Maria A. Butakova, Andrey V. Chernov, Oleg O. Kartashov, Alexander V. Soldatov
Read original paper ↗ ·Beyond Low Earth Orbit: Biological Research, Artificial Intelligence, and Self-Driving Labs
White Rose Research Online (University of Leeds, The University of Sheffield, University of York) · 2021
Lauren Sanders, Jason H. Yang, Ryan T. Scott, Amina Ann Qutub, Héctor García Martín, Daniel C. Berrios, Jaden J. A. Hastings, Jon C. Rask, Graham Mackintosh, Adrienne Hoarfrost, Stuart J. Chalk, John Kalantari, Kia Khezeli, Erik Antonsen, Joël Babdor, Barker, Richard, Sergio E. Baranzini, Afshin Beheshti, Guillermo M. Delgado-Aparicio, Benjamin Scott Glicksberg, Casey S. Greene, Melissa Anne Haendel, Arif Hamid, Heller, Philip, Daniel G. Jamieson, Katelyn J. Jarvis, Svetlana V. Komarova, Matthieu Komorowski, Prachi Kothiyal, Ashish A. Mahabal, Uri Manor, Christopher E. Mason, Mona Matar, George I. Mias, Jack Martin Miller, Jerry G. Myers, Nelson, Charlotte, Jonathan Oribello, Seung-min Park, Patricia A. Parsons‐Wingerter, R. K. Prabhu, Robert J. Reynolds, Amanda Saravia-Butler, Suchi Saria, Aenor Sawyer, Nitin Kumar Singh, Frank Soboczenski, Michael Snyder, Karthik Soman, Corey A. Theriot, David Van Valen, Kasthuri Venkateswaran, Warren, Liz, Liz Worthey, Marinka Žitnik, Sylvain V. Costes
Read original paper ↗ ·Machine learning enhanced spectroscopic analysis: towards autonomous chemical mixture characterization for rapid process optimization
Digital Discovery · 2021
Andrea Angulo, Lankun Yang, Eray S. Aydil, Miguel Antonio Modestino
Read original paper ↗ ·A Conceptual Theory of Model-Science Interface: Where AI Outputs Become Experimental Inputs
Journal of Artificial Intelligence for Materials Science · 2022
Wei Chen, Li Zhang
Read original paper ↗ ·