Papers citing Digitizing Chemistry Using the Chemical Processing Unit: From Synthesis to Discovery
Machine learning and chemometrics for electrochemical sensors: moving forward to the future of analytical chemistry
The Analyst · 2021
Pumidech Puthongkham, Supacha Wirojsaengthong, Akkapol Suea‐Ngam
Read original paper ↗ ·You Wouldn’t Download a Molecule! Now, ChemSCAD Makes It Possible
ACS Central Science · 2021
Martin T. Seifrid, Alán Aspuru‐Guzik
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 ↗ ·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 ↗ ·Artificial Neural Networks for Pyrolysis, Thermal Analysis, and Thermokinetic Studies: The Status Quo
Molecules · 2021
Nikita V. Muravyev, Giorgio Luciano, Heitor Luiz Ornaghi, Roman Svoboda, Sergey Vyazovkin
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 ↗ ·Bridging the Void: Halogen Bonding and Aromatic Interactions to Program Luminescence and Electronic Properties of π-Conjugated Materials in the Solid State
Chemistry of Materials · 2021
Seth Andrew Sharber, William J. Mullin, Samuel W. Thomas
Read original paper ↗ ·National Institutes of Health (NIH) Workshop on Reaction Informatics
ChemRxiv · 2021
Wendy A. Warr
Read original paper ↗ ·Chemputation and the Standardization of Chemical Informatics
JACS Au · 2021
Alexander J. S. Hammer, Artem I. Leonov, Nicola L. Bell, Leroy Cronin
Read original paper ↗ ·Is Organic Chemistry Really Growing Exponentially?
Angewandte Chemie International Edition · 2021
Sara Szymkuć, Tomasz Badowski, Bartosz A. Grzybowski
Read original paper ↗ ·Is Organic Chemistry Really Growing Exponentially?
Angewandte Chemie · 2021
Sara Szymkuć, Tomasz Badowski, Bartosz A. Grzybowski
Read original paper ↗ ·Intelligent host engineering for metabolic flux optimisation in biotechnology
Biochemical Journal · 2021
Lachlan Jake Munro, Douglas Bruce Kell
Read original paper ↗ ·Novel Reagent Space: Identifying Unorderable but Readily Synthesizable Building Blocks
ACS Medicinal Chemistry Letters · 2021
Mark J. Seierstad, Mark S. Tichenor, Renée L. DesJarlais, Jim Na, Genesis M. Bacani, De Michael Chung, Eduardo V. Mercado-Marin, Helena C. Steffens, Taraneh Mirzadegan
Read original paper ↗ ·Modern nanoscience: Convergence of AI, robotics, and colloidal synthesis
Applied Physics Reviews · 2021
Robert W. Epps, Milad Abolhasani
Read original paper ↗ ·Prediction of solar cell materials via unsupervised literature learning
Journal of Physics Condensed Matter · 2021
Lei Zhang, Mu He
Read original paper ↗ ·Hydrodynamics and Mixing in a Novel Design of Compact Microreactors: Arc Flow Inverters
Chemical Engineering and Processing - Process Intensification · 2021
Mohamed Rami Gaddem, Shinichi A. Ookawara, Krishna D.P. Nigam, Shiro Yoshikawa, Hideyuki Matsumoto
Read original paper ↗ ·Predicting reaction conditions from limited data through active transfer learning
Chemical Science · 2022
Eunjae Shim, Joshua A. Kammeraad, Ziping Xu, Ambuj Tewari, Tim Cernak, Paul M. Zimmerman
Read original paper ↗ ·Prospects and challenges for autonomous catalyst discovery viewed from an experimental perspective
Catalysis Science & Technology · 2022
Annette Trunschke
Read original paper ↗ ·The way to AI-controlled synthesis: how far do we need to go?
Chemical Science · 2022
Wei Wang, Yingwei Liu, Zheng Wang, Ge‐Fei Hao, Baoan Song
Read original paper ↗ ·From Platform to Knowledge Graph: Evolution of Laboratory Automation
JACS Au · 2022
Jiaru Bai, Liwei Cao, Sebastian Mosbach, Jethro Akroyd, Alexei A. Lapkin, Markus Kraft
Read original paper ↗ ·Neural networks applied in kinetic analysis of complex nucleation-growth processes: Outstanding solution for fully overlapping reaction mechanisms
Journal of Non-Crystalline Solids · 2022
Kristian Hovde Liland, Roman Svoboda, Giorgio Luciano, Nikita V. Muravyev
Read original paper ↗ ·Exploration of Ultralarge Compound Collections for Drug Discovery
Journal of Chemical Information and Modeling · 2022
Wendy A. Warr, Marc C. Nicklaus, Christos A. Nicolaou, Matthias Rarey
Read original paper ↗ ·On-the-Fly Mass Spectrometry in Digital Microfluidics Enabled by a Microspray Hole: Toward Multidimensional Reaction Monitoring in Automated Synthesis Platforms
Journal of the American Chemical Society · 2022
Anish Das, Chris Weise, Matthias Polack, Raphael D. Urban, Benjamin Krafft, Sadat Hasan, Hannes Westphal, Rico Warias, Simon Schmidt, Tanja Gulder, Detlev Belder
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 ↗ ·Sequential Properties Representation Scheme for Recurrent Neural Network-Based Prediction of Therapeutic Peptides
Journal of Chemical Information and Modeling · 2022
Erik Otović, Marko Njirjak, Daniela Kalafatović, Goran Mauša
Read original paper ↗ ·Digitization and validation of a chemical synthesis literature database in the ChemPU
Science · 2022
Simon Rohrbach, Mindaugas Šiaučiulis, Greig Chisholm, Petrisor-Alin Pirvan, Michael Saleeb, S. Hessam M. Mehr, Ekaterina Trushina, Artem I. Leonov, Graham Keenan, Aamir Khan, Alexander J. S. Hammer, Leroy Cronin
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 ↗ ·High-throughput discovery of chemical structure-polarity relationships combining automation and machine-learning techniques
Chem · 2022
Hao Jun Xu, Jinglong Lin, Qianyi Liu, Yuntian Chen, Jianning Zhang, Yang Yang, Michael C. Young, Yan Xu, Dongxiao Zhang, Fanyang Mo
Read original paper ↗ ·Image-based machine learning for materials science
Journal of Applied Physics · 2022
Lei Zhang, Shaofeng Shao
Read original paper ↗ ·Automated discovery of nanomaterials via drug aggregation induced emission
Biomaterials · 2022
Yuval Harris, Hagit Sason, Danna Niezni, Yosi Shamay
Read original paper ↗ ·Machine learning for yield prediction for chemical reactions using in situ sensors
Journal of Molecular Graphics and Modelling · 2022
Joseph C. Davies, David Pattison, Jonathan D. Hirst
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 ↗ ·Accelerating reaction modeling using dynamic flow experiments, part 1: design space exploration
Reaction Chemistry & Engineering · 2023
Peter Sagmeister, Christine Schiller, Peter Weiss, Klara Silber, Sebastian Knoll, Martin Horn, Christopher A. Hone, Jason D. Williams, Christian Oliver Kappe
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 ↗ ·Model-based evaluation and data requirements for parallel kinetic experimentation and data-driven reaction identification and optimization
Digital Discovery · 2023
Nathan Jiscoot, Evgeny A. Uslamin, Evgeny A. Pidko
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 ↗ ·Unveiling the synthesis patterns of nanomaterials: a text mining and meta-analysis approach with ZIF-8 as a case study
Digital Discovery · 2023
Joseph R. H. Manning, Lev Sarkisov
Read original paper ↗ ·What is missing in autonomous discovery: open challenges for the community
Digital Discovery · 2023
Phillip M. Maffettone, Pascal Friederich, Sterling G. Baird, Ben J. Blaiszik, Keith A. Brown, Stuart I. Campbell, Orion Cohen, Rebecca L. Davis, Ian T Foster, Navid Haghmoradi, Mark Hereld, Howie Joress, Nicole Jung, Ha-Kyung Kwon, Gabriella Pizzuto, Jacob Rintamaki, Casper Steinmann, Luca Torresi, Shijing Sun
Read original paper ↗ ·Machine Learning and Digital Manufacturing Approaches for Solid‐State Materials Development
Venue not supplied by source · 2023
Lawson T. Glasby, Emily H. Whaites, Peyman Z. Moghadam
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 ↗ ·Progress of Artificial Intelligence in Drug Synthesis and Prospect of Its Application in Nitrification of Energetic Materials
Molecules · 2023
Bojun Tan, Jing Zhang, Chuan Xiao, Yingzhe Liu, Xiong Yang, Wei Wang, Yanan Li, Ning Liu
Read original paper ↗ ·A Universal Chemical Constructor to Explore the Nature and Origin of Life
Venue not supplied by source · 2023
Geoffrey J. T. Cooper, Sara Imari Walker, Leroy Cronin
Read original paper ↗ ·An Ecosystem for Digital Reticular Chemistry
ACS Central Science · 2023
Kevin Maik Jablonka, Andrew Rosen, Aditi S. Krishnapriyan, Berend Smit
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 ↗ ·Autonomous experimental systems in materials science
Science and Technology of Advanced Materials Methods · 2023
Naoya Ishizuki, Ryota Shimizu, Taro Hitosugi
Read original paper ↗ ·67 million natural product-like compound database generated via molecular language processing
Scientific Data · 2023
Dillon W. P. Tay, Naythan Z. X. Yeo, Krishnan Adaikkappan, Yee Hwee Lim, Shi Jun Ang
Read original paper ↗ ·Stereospecific Reagent‐Controlled Homologation Using Carbenoids Generated by Sulfoxide–Metal Exchange
Venue not supplied by source · 2023
Paul R. Blakemore
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 ↗ ·