CACTUS: Chemistry Agent Connecting Tool-Usage to Science

arXiv:2405.00972v1 Announce Type: new
Abstract: 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 …

abstract access advanced agent arxiv chemistry cs.ai cs.cl cs.lg domain domains knowledge language language models large language large language models llm llms paper physics.chem-ph q-bio.qm reason science tool tools type usage