Special Topic: AI for Chemistry
Open Access
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Revolutionary contributions related to automated and predictive chemical synthesis. (A) The creation of a fully automated synthesis platform capable of producing small molecules from 14 distinct classes. The platform’s notable features include an expanded building block based synthetic approach and capture-and-release chromatography purification systems [28]. Copyright©2015, American Association for the Advancement of Science. (B) The miniaturization of chemical experiments, facilitating large-scale synthetic processes for catalyzed cross-coupling reactions. This innovation combines nanoliter robotics with high-throughput HPLC-MS to direct preparative-scale syntheses [29]. Copyright©2014, American Association for the Advancement of Science. (C) The use of machine learning to predict the outcomes of Buchwald-Hartwig reactions invoving isoxazoles. The system integrates with the Spartan tool, enabling calculations of molecular, atomic, and vibrational properties, which could be visually represented [31]. Copyright©2018, American Association for the Advancement of Science. (D) The automation of the Buchwald-Hartwig C-N coupling reaction via a cutting-edge synthesis platform. This process involves a workflow with MALDI-TOF MS sample analysis, optimized ionization matrix, and the application of automated liquid handling equipment [32]. Copyright©2018, American Association for the Advancement of Science.

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