Artificial intelligence driven design of catalysts and materials for ring opening polymerization using a…
Nature Communications, 2023. [All Versions]. [Project]. Advances in machine learning (ML) and automated experimentation are poised to vastly accelerate research in polymer science. Data representation is a critical aspect for enabling ML integration in research workflows, yet…
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An integrated self-optimizing programmable chemical synthesis and reaction engine nature.com
Nature Communications, 2024. [All Versions]. Robotic platforms for chemistry are developing rapidly but most systems are not currently able to adapt to changing circumstances in real-time. This paper presents a dynamically programmable system capable of making, optimizing, and…
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Autonomous chemical research with large language models nature.com
Nature, 2023. [All Versions]. An artificial intelligence system driven by GPT-4 that autonomously designs, plans and performs complex experiments by incorporating large language models empowered by tools such as internet and documentation search, code execution and experimental…
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Language models and protocol standardization guidelines for accelerating synthesis planning in heterogeneous catalysis nature.com
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.
AGI & CoCoSci › Papers > Domain Specific Language > Declarative DSL Applications: “Nature Communications, 2023. [All Versions]. [Project]. Advances in machine learning (ML) and automated experimentation are poised to vastly accelerate research in polymer science. Data representation is a critical aspect for enabling ML integration in research workflows, yet…”