Bridging the information gap in organic chemical reactions
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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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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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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Digitization and validation of a chemical synthesis literature database in the ChemPU science.org
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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Convergence of multiple synthetic paradigms in a universally programmable chemical synthesis machine nature.com
Nature Chemistry, 2020. [All Versions]. [Preprint]. Although the automatic synthesis of molecules has been established, each reaction class uses bespoke hardware. This means that the connection of multi-step syntheses in a single machine to run many different protocols and…
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AGI & CoCoSci › Papers > Science Logology > Democratization of Science: “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…”