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research article

ChemLit-QA: a human evaluated dataset for chemistry RAG tasks

Wellawatte, Geemi P.  
•
Guo, Huixuan  
•
Lederbauer, Magdalena  
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June 30, 2025
Machine Learning-science And Technology

Retrieval-Augmented Generation (RAG) is a widely used strategy in Large-Language Models (LLMs) to extrapolate beyond the inherent pre-trained knowledge. Hence, RAG is crucial when working in data-sparse fields such as Chemistry. The evaluation of RAG systems is commonly conducted using specialized datasets. However, existing datasets, typically in the form of scientific Question-Answer-Context (QAC) triplets or QA pairs, are often limited in size due to the labor-intensive nature of manual curation or require further quality assessment when generated through automated processes. This highlights a critical need for large, high-quality datasets tailored to scientific applications. We introduce ChemLit-QA, a comprehensive, expert-validated, open-source dataset comprising over 1,000 entries specifically designed for chemistry. Our approach involves the initial generation and filtering of a QAC dataset using an automated framework based on GPT-4 Turbo, followed by rigorous evaluation by chemistry experts. Additionally, we provide two supplementary datasets: ChemLit-QA-neg focused on negative data, and ChemLit-QA-multi focused on multihop reasoning tasks for LLMs, which complement the main dataset on hallucination detection and more reasoning-intensive tasks.

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Type
research article
DOI
10.1088/2632-2153/adc2d6
Web of Science ID

WOS:001463418400001

Author(s)
Wellawatte, Geemi P.  

École Polytechnique Fédérale de Lausanne

Guo, Huixuan  

École Polytechnique Fédérale de Lausanne

Lederbauer, Magdalena  

École Polytechnique Fédérale de Lausanne

Borisova, Anna  

École Polytechnique Fédérale de Lausanne

Hart, Matthew  

École Polytechnique Fédérale de Lausanne

Brucka, Marta  

École Polytechnique Fédérale de Lausanne

Schwaller, Philippe  

École Polytechnique Fédérale de Lausanne

Date Issued

2025-06-30

Publisher

IOP Publishing Ltd

Published in
Machine Learning-science And Technology
Volume

6

Issue

2

Article Number

020601

Subjects

dataset

•

chemistry

•

RAG

•

evaluations

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LIAC  
FunderFunding(s)Grant NumberGrant URL

cole Polytechnique Fdrale de Lausanne

225147

Swiss National Science Foundation (SNSF)

EPFL large-scale Solutions4Sustainability demonstrator Project

Available on Infoscience
April 29, 2025
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/249528
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