Researchers at Pacific Northwest National Laboratory have developed an artificial intelligence agent called CACTUS, which integrates cheminformatics tools with large language models to enable molecular discovery. Led by Chief Data Scientist Neeraj Kumar, the team created an adaptable tool for researchers engaged in chemistry and molecular discovery. CACTUS can assist researchers in designing new molecules by predicting molecular properties, assessing drug-likeness, and identifying potential off-target effects. According to Andrew McNaughton, first author of the research paper published in ACS Omega, large language models alone do not have the knowledge or reasoning skills to answer complex questions, but CACTUS can interpret questions and select the best tool to provide accurate answers. The development of CACTUS has the potential to accelerate scientific advancement and unlock new frontiers in the exploration of novel therapeutic candidates, catalysts, and materials, with key contributors including Rohith Varikoti and Carter Knutson.
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