Language models and protocol standardization guidelines for accelerating synthesis planning in heterogeneous catalysis
Nature Communications, 2023. [All Versions]. This paper introduces a transformer model for automated synthesis protocol analysis in catalyst discovery, exemplified using single-atom heterogeneous catalysts (SACs), a rapidly expanding catalyst family. The model adeptly converts…
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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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Augmenting large language models with chemistry tools nature.com
Nature Machine Intelligence, 2023. [All Versions]. [Preprint]. This paper introduces ChemCrow, an LLM chemistry agent designed to accomplish tasks across organic synthesis, drug discovery and materials design. By integrating 18 expert-designed tools and using GPT-4 as the LLM…
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Single-atom alloy catalysts designed by first-principles calculations and artificial intelligence nature.com
Nature Communications, 2021. [All Versions]. This paper addresses the problem of new Single-atom-alloy catalysts (SAACs) discovery by applying a compressed-sensing data-analytics approach parameterized with density-functional inputs.
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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…
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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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Balancing autonomy and expertise in autonomous synthesis laboratories nature.com
Nature Computational Science, 2025. [All Versions]. Autonomous synthesis laboratories promise to streamline the plan–make–measure–analyze iteration loop. Here, the authors comment on the barriers in the field, the promise of a human on-the-loop approach, and strategies for…
AGI & CoCoSci › Papers > Science Logology > Literature Mining: “Nature Communications, 2023. [All Versions]. This paper introduces a transformer model for automated synthesis protocol analysis in catalyst discovery, exemplified using single-atom heterogeneous catalysts (SACs), a rapidly expanding catalyst family. The model adeptly converts…”