Evaluating the Progression of Large Language Model Capabilities for Small-Molecule Drug Design

By: Shriram Chennakesavalu, Kirill Shmilovich, Hayley Weir, Colin Grambow, John Bradshaw, Patricia Suriana, Chen Cheng, Kangway Chuang

Published: 2026-04-20

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Abstract

This research evaluates the evolving capabilities of large language models (LLMs) in the complex domain of small-molecule drug design. It assesses their performance in generating, optimizing, and predicting properties of novel drug candidates, providing critical insights into their utility and progression for pharmaceutical research and development.

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Evaluating the Progression of Large Language Model Capabilities for Small-Molecule Drug Design | ArXiv Intelligence