Autonomous chemical research with large language models
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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Large language models for scientific discovery in molecular property prediction nature.com
Nature Machine Intelligence, 2025. [All Versions]. Large language models (LLMs) are a form of artificial intelligence system encapsulating vast knowledge in the form of natural language. These systems are adept at numerous complex tasks including creative writing, storytelling…
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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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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…
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Artificial intelligence driven design of catalysts and materials for ring opening polymerization using a… nature.com
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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Scientific discovery in the age of artificial intelligence nature.com
Nature, 2023. [All Versions]. A review article that examines breakthroughs over the past decade that include self-supervised learning, which allows models to be trained on vast amounts of unlabelled data, and geometric deep learning, which leverages knowledge about the…
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Towards end-to-end automation of AI research nature.com
Nature, 2026. [All Versions]. The automation of science is a long-standing ambition in artificial intelligence (AI) research. Although the community has made substantial progress in automating individual components of the scientific process, a system that autonomously navigates…
AGI & CoCoSci › Papers > Science Logology > AI Assisted Research: “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…”