Assessing the Chemical Intelligence of Large Language Models

• URL: http://arxiv.org/abs/2505.07735v1
• Date: Mon, 12 May 2025 16:44:38 GMT
• Title: Assessing the Chemical Intelligence of Large Language Models
• Authors: Nicholas T. Runcie, Charlotte M. Deane, Fergus Imrie,
• Abstract summary: Large Language Models are versatile, general-purpose tools with a wide range of applications.<n>We created a novel benchmark, called ChemIQ, which consists of 796 questions assessing core concepts in organic chemistry.<n>We found that the latest reasoning models can elucidate structures from 1H and 13C NMR data, correctly generating SMILES strings for 74% of molecules containing up to 10 heavy atoms, and in one case solving a structure comprising 21 heavy atoms.
• Score: 12.254249246104655
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: Large Language Models are versatile, general-purpose tools with a wide range of applications. Recently, the advent of "reasoning models" has led to substantial improvements in their abilities in advanced problem-solving domains such as mathematics and software engineering. In this work, we assessed the ability of reasoning models to directly perform chemistry tasks, without any assistance from external tools. We created a novel benchmark, called ChemIQ, which consists of 796 questions assessing core concepts in organic chemistry, focused on molecular comprehension and chemical reasoning. Unlike previous benchmarks, which primarily use multiple choice formats, our approach requires models to construct short-answer responses, more closely reflecting real-world applications. The reasoning models, exemplified by OpenAI's o3-mini, correctly answered 28%-59% of questions depending on the reasoning level used, with higher reasoning levels significantly increasing performance on all tasks. These models substantially outperformed the non-reasoning model, GPT-4o, which achieved only 7% accuracy. We found that Large Language Models can now convert SMILES strings to IUPAC names, a task earlier models were unable to perform. Additionally, we show that the latest reasoning models can elucidate structures from 1H and 13C NMR data, correctly generating SMILES strings for 74% of molecules containing up to 10 heavy atoms, and in one case solving a structure comprising 21 heavy atoms. For each task, we found evidence that the reasoning process mirrors that of a human chemist. Our results demonstrate that the latest reasoning models have the ability to perform advanced chemical reasoning.

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