Can I read CACTUS: Chemistry Agent Connecting Tool-Usage to Science on EtoBox?

CACTUS: Chemistry Agent Connecting Tool-Usage to Science by McNaughton, Andrew D.; Ramalaxmi, Gautham; Kruel, Agustin; Knutson, Carter R.; Varikoti, Rohith A.; Kumar, Neeraj is a scholarly article available to read on EtoBox.

What is CACTUS: Chemistry Agent Connecting Tool-Usage to Science about?

Large language models (LLMs) have shown remarkable potential in various domains, but they often lack the ability to access and reason over domain-specific knowledge and tools. In this paper, we introduced CACTUS (Chemistry Agent Connecting Tool-Usage to Science), an LLM-based agent that integrates cheminformatics tools to enable advanced reasoning and problem-solving in chemistry and molecular discovery. We evaluate the performance of CACTUS using a diverse set of open-source LLMs, including Gemma-7b, Falcon-7b, MPT-7b, Llama2-7b, and Mistral-7b, on a benchmark of thousands of chemistry questions. Our results demonstrate that CACTUS significantly outperforms baseline LLMs, with the Gemma-7b and Mistral-7b models achieving the highest accuracy regardless of the prompting strategy used. Moreover, we explore the impact of domain-specific prompting and hardware configurations on model performance, highlighting the importance of prompt engineering and the potential for deploying smaller models on consumer-grade hardware without significant loss in accuracy. By combining the cognitive capabilities of open-source LLMs with domain-specific tools, CACTUS can assist researchers in tasks such

Author

McNaughton, Andrew D.; Ramalaxmi, Gautham; Kruel, Agustin; Knutson, Carter R.; Varikoti, Rohith A.; Kumar, Neeraj

Published

2024

Language

EN