Accelerating the Frontiers of AI and Chemistry with CACTUS 🌵 : The Power of Open-Source LLMs and Scientific Tools at Pacific Northwest National Laboratory
Excited to share our research on 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.
By harnessing the cognitive capabilities of open-source LLMs like Gemma-7b, Falcon-7b, MPT-7b, Llama2-7b, and Mistral-7b, and combining them with domain-specific tools, CACTUS significantly outperforms baseline LLMs on a benchmark data set.
Key findings:
✅ Gemma-7b and Mistral-7b models achieve the highest accuracy, regardless of prompting strategy
✅ Domain-specific prompting and hardware configurations play a crucial role in model performance
✅ Smaller models can be deployed on consumer-grade hardware without significant loss in accuracy
CACTUS opens up new possibilities for researchers in tasks such as molecular property prediction, similarity searching, and drug-likeness assessment, accelerating scientific advancement and unlocking new frontiers of novel, effective, and safe drug candidates, catalysts, and materials.
By leveraging the strengths of open-source LLMs and domain-specific tools, CACTUS has the potential to revolutionize the way we approach scientific discovery. CACTUS's ability to be integrated with automated experimentation platforms and make data-driven decisions in real-time paves the way for autonomous discovery. The agent can design and prioritize experiments, analyze results, and iteratively refine its hypotheses, leading to more efficient and targeted exploration of chemical space.
Kudos to the cactus team: Andrew McNaughton Carter Knutson Agustin Kruel Rohith Anand Varikoti, Ph.D. and Gautham Krishna
Link to Preprint: https://lnkd.in/gtmuFSrW
Link to Github : https://lnkd.in/g-R6-Rkf
#CACTUS #AI #ScientificDiscovery #ChemicalResearch #OpenScience #Cheminformatics #MachineLearning #OpenLLM #MolecularDiscovery #AutonomousDiscovery #Gemma7b #Mistrel7b #Llama7b #Falcon7b
Our pleasure! 😊