Digitization and validation of a chemical synthesis literature database in the ChemPU
Science, 2022. [All Versions]. [Preprint]. This paper presents an automatically executable chemical reaction database of 100 molecules representative of the range of reactions found in contemporary organic synthesis. The chemical reaction codes or χDLs for the reactions have…
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A universal system for digitization and automatic execution of the chemical synthesis literature science.org
Science, 2020. [All Versions]. [Preprint]. [XDL Documentation]. [XDL Schema Database]. This paper reports a software platform that uses natural language processing to translate the organic chemistry literature directly into editable code, which in turn can be compiled to drive…
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Chemputation and the Standardization of Chemical Informatics pubs.acs.org
Journal of the American Chemical Society (Au), 2021. [All Versions]. This paper describes a standard hardware (the chemical processing programming architecture --- the ChemPU) to encompass all chemical synthesis, an approach which unifies all chemistry automation strategies…
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Bridging the information gap in organic chemical reactions nature.com
Nature Chemistry, 2024. [All Versions]. This perspective article formulates eight principles to improve data management in scientific publications relating to data standardization, reproducibility and evaluation, and encourage scientists to go beyond current publication…
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Inferring experimental procedures from text-based representations of chemical reactions nature.com
Nature Communications, 2021. [All Versions]. This paper presents data-driven models for predicting the entire sequence of synthesis steps starting from a textual representation of a chemical equation, for application in batch organic chemistry.
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Reproducibility in automated chemistry laboratories using computer science abstractions nature.com
Nature Synthesis, 2024. [All Versions]. While abstraction is critical for the transferability of automated laboratory science in (bio)chemical and materials sciences, its improper implementation is a technical debt taken against the reproducibility of experimental results. Over…
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Universal chemical programming language for robotic synthesis repeatability nature.com
Nature Synthesis, 2024. [All Versions]. [Preprint]. The amount of chemical synthesis literature is growing quickly; however, it takes a long time to share and evaluate new processes among laboratories. This paper presents an approach that uses a universal chemical programming…
AGI & CoCoSci › Papers > Science Logology > Laboratory Automation: “Science, 2022. [All Versions]. [Preprint]. This paper presents an automatically executable chemical reaction database of 100 molecules representative of the range of reactions found in contemporary organic synthesis. The chemical reaction codes or χDLs for the reactions have…”