Crossing New Frontiers: Knowledge-augmented Large Language Model Prompting For Zero-shot Text-based De Novo Molecule Design

Srinivas Sakhinana Sagar, Runkana Venkataramana. Arxiv 2024

[Paper]    
Multimodal Models Prompting RAG Tools

Molecule design is a multifaceted approach that leverages computational methods and experiments to optimize molecular properties, fast-tracking new drug discoveries, innovative material development, and more efficient chemical processes. Recently, text-based molecule design has emerged, inspired by next-generation AI tasks analogous to foundational vision-language models. Our study explores the use of knowledge-augmented prompting of large language models (LLMs) for the zero-shot text-conditional de novo molecular generation task. Our approach uses task-specific instructions and a few demonstrations to address distributional shift challenges when constructing augmented prompts for querying LLMs to generate molecules consistent with technical descriptions. Our framework proves effective, outperforming state-of-the-art (SOTA) baseline models on benchmark datasets.

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