Papers citing Autonomous Discovery in the Chemical Sciences Part II: Outlook
Maschinelles Lernen zur Vorhersage chemischer Reaktivität: Die Bedeutung “gescheiterter” Experimente
Angewandte Chemie · 2022
Felix Strieth‐Kalthoff, Frederik Sandfort, Marius Kühnemund, Felix R. Schäfer, Herbert Kuchen, Frank Glorius
Read original paper ↗ ·Autonomous chemical science and engineering enabled by self-driving laboratories
Current Opinion in Chemical Engineering · 2022
Jeffrey A. Bennett, Milad Abolhasani
Read original paper ↗ ·Analytical Tools Integrated in Continuous-Flow Reactors: Which One for What?
Organic Process Research & Development · 2022
Mireia Rodriguez‐Zubiri, François‐Xavier Felpin
Read original paper ↗ ·Bayesian Optimization of Computer-Proposed Multistep Synthetic Routes on an Automated Robotic Flow Platform
ACS Central Science · 2022
Anirudh M. K. Nambiar, Christopher P. Breen, Travis Hart, Timothy Kulesza, Timothy F. Jamison, Klavs F. Jensen
Read original paper ↗ ·Chemical engineering at crossroads
The Canadian Journal of Chemical Engineering · 2022
K. Nandakumar, Mayank Tyagi, Ye Xu, Kalliat T. Valsaraj, Jyeshtharaj Bhalchandra Joshi
Read original paper ↗ ·Mechanistic Inference from Statistical Models at Different Data-Size Regimes
ACS Catalysis · 2022
Danilo Machado Lustosa, Anat Milo
Read original paper ↗ ·An extensible software platform for accelerating polymer discovery through informatics and artificial intelligence development
ChemRxiv · 2022
Nathaniel H. Park, Matteo Manica, Jannis Born, Dmitry Yu. Zubarev, Nil Adell Mill, James L. Hedrick, Pedro L. Arrechea, Tim Erdmann
Read original paper ↗ ·DOCKSTRING: Easy Molecular Docking Yields Better Benchmarks for Ligand Design
Journal of Chemical Information and Modeling · 2022
Miguel García-Ortegón, Gregor N. C. Simm, Austin Tripp, José Miguel Hernández-Lobato, Andreas Bender, Sergio Bacallado
Read original paper ↗ ·Graph-based Automated Macro-Molecule Assembly
Journal of Chemical Information and Modeling · 2022
Florian Spenke, Bernd Hartke
Read original paper ↗ ·Autonomous Chemical Experiments: Challenges and Perspectives on Establishing a Self-Driving Lab
Accounts of Chemical Research · 2022
Martin T. Seifrid, Robert Pollice, Andrés Aguilar‐Granda, Zamyla Morgan Chan, Kazuhiro Hotta, Cher Tian Ser, Jenya Vestfrid, Tony Wu, Alán Aspuru‐Guzik
Read original paper ↗ ·Brokering between tenants for an international materials acceleration platform
ChemRxiv · 2022
Monika Vogler, Jonas Busk, Hamidreza Hajiyani, Peter Bjørn Jørgensen, Nehzat Safaei, Ivano E. Castelli, Francisco Ramirez, Johan Martin Carlsson, Giovanni Pizzi, Simon Clark, Felix Hanke, Arghya Bhowmik, Helge Sören Stein
Read original paper ↗ ·Recent Developments in Process Digitalisation for Advanced Nanomaterial Syntheses
Chemistry - Methods · 2022
Diego Iglesias, Dina A Haddad, Víctor Sans
Read original paper ↗ ·Bridging Chemical Knowledge and Machine Learning for Performance Prediction of Organic Synthesis
Chemistry - A European Journal · 2022
Shuo‐Qing Zhang, Li‐Cheng Xu, Shu‐Wen Li, João C. A. Oliveira, Xin Li, Lutz Ackermann, Xin Hong
Read original paper ↗ ·Machine Learning Guides Peptide Nucleic Acid Flow Synthesis and Sequence Design
Advanced Science · 2022
Chengxi Li, Genwei Zhang, Somesh Mohapatra, Alex J. Callahan, Andrei Loas, Rafael Gómez‐Bombarelli, Bradley L. Pentelute
Read original paper ↗ ·Efficient hyperparameter tuning for kernel ridge regression with Bayesian optimization
UTUPub (University of Turku) · 2022
Annika Stuke, Patrick Rinke, Milica Todorović
Read original paper ↗ ·Toward autonomous laboratories: Convergence of artificial intelligence and experimental automation
Progress in Materials Science · 2022
Yunchao Xie, Kianoosh Sattari, Chi Zhang, Jian Lin
Read original paper ↗ ·A semi-automated material exploration scheme to predict the solubilities of tetraphenylporphyrin derivatives
Communications Chemistry · 2022
Raku Shirasawa, Ichiro Takemura, Shinnosuke Hattori, Yuuya Nagata
Read original paper ↗ ·Predictive chemistry: machine learning for reaction deployment, reaction development, and reaction discovery
Chemical Science · 2022
Zhengkai Tu, Thijs Stuyver, Connor W. Coley
Read original paper ↗ ·Active Learning Exploration of Transition-Metal Complexes to Discover Method-Insensitive and Synthetically Accessible Chromophores
JACS Au · 2022
Chenru Duan, Aditya Nandy, Gianmarco Terrones, David W. Kastner, Heather J. Kulik
Read original paper ↗ ·What is a minimal working example for a self-driving laboratory?
Matter · 2022
Sterling G. Baird, Taylor D. Sparks
Read original paper ↗ ·Autonomous Drug Design with Multi-Armed Bandits
IEEE International Conference on Big Data (BigData) · 2022
Hampus Gummesson Svensson, Esben Jannik Bjerrum, Christian Tyrchan, Ola Engkvist, Morteza Haghir Chehreghani
Read original paper ↗ ·Research Acceleration in Self‐Driving Labs: Technological Roadmap toward Accelerated Materials and Molecular Discovery
Advanced Intelligent Systems · 2022
Fernando Delgado‐Licona, Milad Abolhasani
Read original paper ↗ ·A field guide to flow chemistry for synthetic organic chemists
Chemical Science · 2023
Luca Capaldo, Zhenghui Wen, Timothy Noël
Read original paper ↗ ·Autonomous kinetic model identification using optimal experimental design and retrospective data analysis: methane complete oxidation as a case study
Reaction Chemistry & Engineering · 2023
Arun Pankajakshan, Solomon Gajere Bawa, Asterios Gavriilidis, Federico Galvanin
Read original paper ↗ ·Definition and exploration of realistic chemical spaces using the connectivity and cyclic features of ChEMBL and ZINC
Digital Discovery · 2023
Thomas Cauchy, Jules Leguy, Benoit Da Mota
Read original paper ↗ ·Equipping data-driven experiment planning for Self-driving Laboratories with semantic memory: case studies of transfer learning in chemical reaction optimization
Reaction Chemistry & Engineering · 2023
Riley J. Hickman, Jurğis Ruža, Hermann Tribukait, Loı̈c M. Roch, Alberto García-Durán
Read original paper ↗ ·First principles reaction discovery: from the Schrodinger equation to experimental prediction for methane pyrolysis
Chemical Science · 2023
Rui Li Xu, Jan Meisner, Alexander M. Chang, Keiran C. Thompson, Todd J. Martı́nez
Read original paper ↗ ·Integrating autonomy into automated research platforms
Digital Discovery · 2023
Richard B. Canty, Brent A. Koscher, Matthew A. McDonald, Klavs F. Jensen
Read original paper ↗ ·Machine Learning for Protein Engineering
Challenges and advances in computational chemistry and physics · 2023
Kadina E. Johnston, Clara Fannjiang, Bruce J. Wittmann, Brian Hie, Kevin Yang, Zachary Wu
Read original paper ↗ ·Machine learning integrated photocatalysis: progress and challenges
Chemical Communications · 2023
Luyao Ge, Yuanzhen Ke, Xiaobo Li
Read original paper ↗ ·Synthesize in a Smart Way: A Brief Introduction to Intelligence and Automation in Organic Synthesis
Challenges and advances in computational chemistry and physics · 2023
Dian‐Zhao Lin, Guichun Fang, Kuangbiao Liao
Read original paper ↗ ·Synthetic data enable experiments in atomistic machine learning
Digital Discovery · 2023
John L. A. Gardner, Zoé Faure Beaulieu, Volker L. Deringer
Read original paper ↗ ·A Review on Artificial Intelligence Enabled Design, Synthesis, and Process Optimization of Chemical Products for Industry 4.0
Processes · 2023
Chasheng He, Chengwei Zhang, Tengfei Bian, Kaixuan Jiao, Weike Su, Ke‐Jun Wu, An Su
Read original paper ↗ ·Enabling technology and core theory of synthetic biology
Science China Life Sciences · 2023
Xian‐En Zhang, Chenli Liu, Junbiao Dai, Ying‐Jin Yuan, Caixia Gao, Yan Fang Feng, Bian Wu, Ping Wei, Chun You, Xiaowo Wang, Tong Si
Read original paper ↗ ·Open-Source Chromatographic Data Analysis for Reaction Optimization and Screening
ACS Central Science · 2023
Christian P. Haas, Maximilian Lübbesmeyer, Edward H. Jin, Matthew A. McDonald, Brent A. Koscher, Nicolas Guimond, Laura Di Rocco, Henning Kayser, Samuel Leweke, Sebastian Niedenführ, Rachel Nicholls, Emily Greeves, David M. Barber, Julius Hillenbrand, Giulio Volpin, Klavs F. Jensen
Read original paper ↗ ·Quantum machine learning framework for virtual screening in drug discovery: a prospective quantum advantage
Machine Learning Science and Technology · 2023
Stefano Mensa, Emre Sahin, Francesco Tacchino, Panagiotis Kl. Barkoutsos, Ivano Tavernelli
Read original paper ↗ ·Self-driving laboratories: A paradigm shift in nanomedicine development
Matter · 2023
Riley J. Hickman, Pauric Bannigan, Zeqing Bao, Alán Aspuru‐Guzik, Christine J. Allen
Read original paper ↗ ·AlphaFlow: autonomous discovery and optimization of multi-step chemistry using a self-driven fluidic lab guided by reinforcement learning
Nature Communications · 2023
Amanda A. Volk, Robert W. Epps, Daniel T. Yonemoto, Benjamin S. Masters, Felix N. Castellano, Kristofer G. Reyes, Milad Abolhasani
Read original paper ↗ ·Recent advances in computational modeling of MOFs: From molecular simulations to machine learning
Coordination Chemistry Reviews · 2023
Hakan Demir, Hilal Daglar, Hasan Can Gülbalkan, Gokhan Onder Aksu, Seda Keskın
Read original paper ↗ ·Artificial intelligence in molecular de novo design: Integration with experiment
Current Opinion in Structural Biology · 2023
Jon Paul Janet, Lewis Mervin, Ola Engkvist
Read original paper ↗ ·Bimetallic Sites for Catalysis: From Binuclear Metal Sites to Bimetallic Nanoclusters and Nanoparticles
Chemical Reviews · 2023
Lichen Liu, Avelino Corma
Read original paper ↗ ·Autonomous experimental systems in materials science
Science and Technology of Advanced Materials Methods · 2023
Naoya Ishizuki, Ryota Shimizu, Taro Hitosugi
Read original paper ↗ ·In-line small high-pressure sensors in anodically bonded microfluidic restrictors
Sensors and Actuators A Physical · 2023
Simon Södergren, Karolina Svensson, Klas Hjort
Read original paper ↗ ·Olympus, enhanced: benchmarking mixed-parameter and multi-objective optimization in chemistry and materials science
ChemRxiv · 2023
Riley J. Hickman, Priyansh Parakh, Austin Cheng, Qianxiang Ai, Joshua Schrier, Matteo Aldeghi, Alán Aspuru‐Guzik
Read original paper ↗ ·Generative Models Should at Least Be Able to Design Molecules That Dock Well: A New Benchmark
Journal of Chemical Information and Modeling · 2023
Tobiasz Ciepliński, Tomasz Danel, Sabina Podlewska, Stanisław Jastrzȩbski
Read original paper ↗ ·Bringing a Mechanistic Lens to the Development of New Transfer Hydroarylation Isodesmic Reactions for the Synthesis of Amides, Thioamides, Amidines, Alkenes and Ketones from Carboxylic Acids via Extrusion and Insertion Elementary Steps
Israel Journal of Chemistry · 2023
Richard A. J. O’Hair
Read original paper ↗ ·Achieving Digital Catalysis: Strategies for Data Acquisition, Storage and Use
Angewandte Chemie International Edition · 2023
Clara Patricia Marshall, Julia Schumann, Annette Trunschke
Read original paper ↗ ·Achieving Digital Catalysis: Strategies for Data Acquisition, Storage and Use
Angewandte Chemie · 2023
Clara Patricia Marshall, Julia Schumann, Annette Trunschke
Read original paper ↗ ·Deriving equation from data via knowledge discovery and machine learning: A study of Young’s modulus of Ti-Nb alloys
Computational Materials Science · 2023
Huiran Zhang, Xi Liu, Guangjie Zhang, Yuquan Zhu, Shengzhou Li, Quan Qian, Dongbo Dai, Renchao Che, Tao Xu
Read original paper ↗ ·Integrating model-based design of experiments and computer-aided solvent design
Computers & Chemical Engineering · 2023
Lingfeng Gui, Yijun Yu, Titilola O. Oliyide, Eirini Siougkrou, Alan Armstrong, Amparo Galindo, Fareed Bhasha Sayyed, Stanley P. Kolis, Claire S. Adjiman
Read original paper ↗ ·