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.
@article{arxiv.2408.11866,
title = {Crossing New Frontiers: Knowledge-Augmented Large Language Model Prompting for Zero-Shot Text-Based De Novo Molecule Design},
author = {Sakhinana Sagar Srinivas and Venkataramana Runkana},
journal= {arXiv preprint arXiv:2408.11866},
year = {2024}
}
Comments
Paper was accepted at R0-FoMo: Robustness of Few-shot and Zero-shot Learning in Foundation Models, NeurIPS-2023. Please find the links: https://sites.google.com/view/r0-fomo/accepted-papers?authuser=0 and https://neurips.cc/virtual/2023/workshop/66517