Automation articles within Nature Communications

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  • Article
    | Open Access

    A limitation of robotic platforms in chemistry is the lack of feedback loops to adjust the conditions in-operando. Here the authors present a dynamically programmable robotic system that uses sensors for real-time adaptation, achieving yield improvements in syntheses and discovering new molecules.

    • Artem I. Leonov
    • , Alexander J. S. Hammer
    •  & Leroy Cronin

  • Article
    | Open Access

    The discovery of highly enantioselective catalysts is challenging due to the complex multidimensional chemical space of asymmetric catalysis and inefficient screening methods. Here, the authors report a general strategy for ultra-high-throughput mapping of the chemical space of asymmetric catalysis with a combination of ion mobility-mass spectrometry and a diastereoisomerization strategy and identify enantioselective primary amine organocatalysts using this method.

    • Wenjing Nie
    • , Qiongqiong Wan
    •  & Suming Chen

  • Article
    | Open Access

    High-throughput experimentation is an increasingly important tool in reaction discovery, while there remains a need for software solutions to navigate data-rich experiments. Here the authors report phactor™, a software that facilitates the performance and analysis of high-throughput experimentation in a chemical laboratory.

    • Babak Mahjour
    • , Rui Zhang
    •  & Tim Cernak

  • Article
    | Open Access

    Development of organic electronic materials relies on understanding structure-function relationships in conjugated polymers but the synthetic workload to make large numbers of new compounds presents a practical barrier to properly survey conjugated organic derivatives. Here, the authors use automated synthesis to prepare a library of conjugated oligomers with systematically varied side chain composition followed by single-molecule characterization of charge transport.

    • Songsong Li
    • , Edward R. Jira
    •  & Charles M. Schroeder

  • Comment
    | Open Access

    Achieving autonomous multi-step synthesis of novel molecular structures in chemical discovery processes is a goal shared by many researchers. In this Comment, we discuss key considerations of what an ideal platform may look like and the apparent state of the art. While most hardware challenges can be overcome with clever engineering, other challenges will require advances in both algorithms and data curation.

    • Wenhao Gao
    • , Priyanka Raghavan
    •  & Connor W. Coley

  • Article
    | Open Access

    PMOs (phosphorodiamidate morpholino oligomers) have huge potential for antisense therapy but complex and slow synthesis limits application. Here, the authors report the development of automated flow synthesis methods which reduce nucleobase coupling times from hours to minutes removing human errors and allow for high-throughput production.

    • Chengxi Li
    • , Alex J. Callahan
    •  & Bradley L. Pentelute

  • Article
    | Open Access

    Machine learning algorithms offer new possibilities for automating reaction procedures. The present paper investigates automated reaction’s prediction with Molecular Transformer, the state-of-the-art model for reaction prediction, proposing a new debiased dataset for a realistic assessment of the model’s performance.

    • Dávid Péter Kovács
    • , William McCorkindale
    •  & Alpha A. Lee

  • Article
    | Open Access

    Translating discovery scale vial-based batch reactions to continuous flow scale-up conditions is limited by significant time and resource constraints. Here, the authors report a photochemical droplet microfluidic platform, which enables high throughput reaction discovery in flow to generate pharmaceutically relevant compound libraries.

    • Alexandra C. Sun
    • , Daniel J. Steyer
    •  & Corey R. J. Stephenson

  • Article
    | Open Access

    Extracting experimental operations for chemical synthesis from procedures reported in prose is a tedious task. Here the authors develop a deep-learning model based on the transformer architecture to translate experimental procedures from the field of organic chemistry into synthesis actions.

    • Alain C. Vaucher
    • , Federico Zipoli
    •  & Teodoro Laino

  • Article
    | Open Access

    Small non-polymeric molecules have tremendous structural diversity that can be used to represent information. Here the authors encode data in synthesized libraries of Ugi products.

    • Christopher E. Arcadia
    • , Eamonn Kennedy
    •  & Jacob K. Rosenstein

  • Article
    | Open Access

    The software Optimer has aided the programmable one-pot oligosaccharide synthesis with a library of 50 Building BLocks (BBLs). Here, the authors expanded Optimer's validated and virtual libraries of BBLs and developed Auto-CHO, a software which allows the one-pot programmable synthesis of more complex glycans.

    • Cheng-Wei Cheng
    • , Yixuan Zhou
    •  & Chi-Huey Wong

  • Article
    | Open Access

    While automated reaction systems typically work for the synthesis of pre-defined molecules, automated systems to discover reactivity are more challenging. Here the authors report an autonomous organic reaction search engine that allows discovery of the most reactive pathways in a multi-reagent, multistep reaction system.

    • Vincenza Dragone
    • , Victor Sans
    •  & Leroy Cronin

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