# Evaluating Multi-Hop Reasoning in Large Language Models: A Chemistry-Centric Case Study

arXiv: https://arxiv.org/abs/2504.16414 · HTML: https://mlsanity.com/paper/2504.16414/

## Key facts

- Cited by 3 papers in the map (data through 14 Oct 2026).
- Placed in Knowledge- and tool-augmented reasoning, one of 17 directions in LLM reasoning.
- Builds on 34 of its 40 references that are in the map.
- First posted on arXiv 23 Apr 2025.

## Placed in

- LLM reasoning / [Knowledge- and tool-augmented reasoning](https://mlsanity.com/lr/knowledge-and-tool-augmented-reasoning/)

## Builds on (most cited first, 30 of 34)

- [Chain-of-Thought Prompting Elicits Reasoning in Large Language Models](https://mlsanity.com/paper/2201.11903/) (2022)
- [Training Verifiers to Solve Math Word Problems](https://mlsanity.com/paper/2110.14168/) (2021)
- [Retrieval-Augmented Generation for Knowledge-Intensive NLP Tasks](https://mlsanity.com/paper/2005.11401/) (2020)
- [Evaluating Large Language Models Trained on Code](https://mlsanity.com/paper/2107.03374/) (2021)
- [DeepSeek-R1: Incentivizing Reasoning Capability in LLMs via Reinforcement Learning](https://mlsanity.com/paper/2501.12948/) (2025)
- [Self-Consistency Improves Chain of Thought Reasoning in Language Models](https://mlsanity.com/paper/2203.11171/) (2022)
- [Measuring Mathematical Problem Solving With the MATH Dataset](https://mlsanity.com/paper/2103.03874/) (2021)
- [HotpotQA: A Dataset for Diverse, Explainable Multi-hop Question Answering](https://mlsanity.com/paper/1809.09600/) (2018)
- [Program Synthesis with Large Language Models](https://mlsanity.com/paper/2108.07732/) (2021)
- [SWE-bench: Can Language Models Resolve Real-World GitHub Issues?](https://mlsanity.com/paper/2310.06770/) (2023)
- [Tree of Thoughts: Deliberate Problem Solving with Large Language Models](https://mlsanity.com/paper/2305.10601/) (2023)
- [GPQA: A Graduate-Level Google-Proof Q&A Benchmark](https://mlsanity.com/paper/2311.12022/) (2023)
- [Domain-Specific Language Model Pretraining for Biomedical Natural Language Processing](https://mlsanity.com/paper/2007.15779/) (2020)
- [STaR: Bootstrapping Reasoning With Reasoning](https://mlsanity.com/paper/2203.14465/) (2022)
- [MuSiQue: Multihop Questions via Single-hop Question Composition](https://mlsanity.com/paper/2108.00573/) (2021)
- [Graph of Thoughts: Solving Elaborate Problems with Large Language Models](https://mlsanity.com/paper/2308.09687/) (2023)
- [Did Aristotle Use a Laptop? A Question Answering Benchmark with Implicit Reasoning Strategies](https://mlsanity.com/paper/2101.02235/) (2021)
- [A simple neural network module for relational reasoning](https://mlsanity.com/paper/1706.01427/) (2017)
- [MultiHop-RAG: Benchmarking Retrieval-Augmented Generation for Multi-Hop Queries](https://mlsanity.com/paper/2401.15391/) (2024)
- [Neurosymbolic AI: The 3rd Wave](https://mlsanity.com/paper/2012.05876/) (2020)
- [Constructing Datasets for Multi-hop Reading Comprehension Across Documents](https://mlsanity.com/paper/1710.06481/) (2017)
- [Towards System 2 Reasoning in LLMs: Learning How to Think With Meta Chain-of-Thought](https://mlsanity.com/paper/2501.04682/) (2025)
- [OlympicArena: Benchmarking Multi-discipline Cognitive Reasoning for Superintelligent AI](https://mlsanity.com/paper/2406.12753/) (2024)
- [Extract, Define, Canonicalize: An LLM-based Framework for Knowledge Graph Construction](https://mlsanity.com/paper/2404.03868/) (2024)
- [Multi-hop Question Answering](https://mlsanity.com/paper/2204.09140/) (2022)
- [Generate-then-Ground in Retrieval-Augmented Generation for Multi-hop Question Answering](https://mlsanity.com/paper/2406.14891/) (2024)
- [Advancing Reasoning in Large Language Models: Promising Methods and Approaches](https://mlsanity.com/paper/2502.03671/) (2025)
- [HopRAG: Multi-Hop Reasoning for Logic-Aware Retrieval-Augmented Generation](https://mlsanity.com/paper/2502.12442/) (2025)
- [Coarse-to-fine Knowledge Graph Domain Adaptation based on Distantly-supervised Iterative Training](https://mlsanity.com/paper/2211.02849/) (2022)
- [Building Dynamic Knowledge Graphs from Text using Machine Reading Comprehension](https://mlsanity.com/paper/1810.05682/) (2018)

## Built on by (most cited first, 3 of 3)

- [GRADE: Generating multi-hop QA and fine-gRAined Difficulty matrix for RAG Evaluation](https://mlsanity.com/paper/2508.16994/) (2025)
- [When Iterative RAG Beats Ideal Evidence: A Diagnostic Study in Scientific Multi-hop Question Answering](https://mlsanity.com/paper/2601.19827/) (2026)
- [The Periodic Table of LLM Reasoning: A Structured Survey of Reasoning Paradigms, Methods, and Failure Modes](https://mlsanity.com/paper/2606.11470/) (2026)

## Abstract (arXiv)

In this study, we introduced a new benchmark consisting of a curated dataset and a defined evaluation process to assess the compositional reasoning capabilities of large language models within the chemistry domain. We designed and validated a fully automated pipeline, verified by subject matter experts, to facilitate this task. Our approach integrates OpenAI reasoning models with named entity recognition (NER) systems to extract chemical entities from recent literature, which are then augmented with external knowledge bases to form a comprehensive knowledge graph. By generating multi-hop questions across these graphs, we assess LLM performance in both context-augmented and non-context augmented settings. Our experiments reveal that even state-of-the-art models face significant challenges in multi-hop compositional reasoning. The results reflect the importance of augmenting LLMs with document retrieval, which can have a substantial impact on improving their performance. However, even perfect retrieval accuracy with full context does not eliminate reasoning errors, underscoring the complexity of compositional reasoning. This work not only benchmarks and highlights the limitations of current LLMs but also presents a novel data generation pipeline capable of producing challenging reasoning datasets across various domains. Overall, this research advances our understanding of reasoning in computational linguistics.