# MolErr2Fix: Benchmarking LLM Trustworthiness in Chemistry via Modular Error Detection, Localization, Explanation, and Revision

arXiv: https://arxiv.org/abs/2509.00063 · HTML: https://mlsanity.com/paper/2509.00063/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 17 of its 37 references that are in the map.
- First posted on arXiv 26 Aug 2025.

## Builds on (most cited first, 17 of 17)

- [GPT-4 Technical Report](https://mlsanity.com/paper/2303.08774/) (2023)
- [Qwen Technical Report](https://mlsanity.com/paper/2309.16609/) (2023)
- [When Can LLMs Actually Correct Their Own Mistakes? A Critical Survey of Self-Correction of LLMs](https://mlsanity.com/paper/2406.01297/) (2024)
- [What can Large Language Models do in chemistry? A comprehensive benchmark on eight tasks](https://mlsanity.com/paper/2305.18365/) (2023)
- [Multi-modal Molecule Structure-text Model for Text-based Retrieval and Editing](https://mlsanity.com/paper/2212.10789/) (2022)
- [A Molecular Multimodal Foundation Model Associating Molecule Graphs with Natural Language](https://mlsanity.com/paper/2209.05481/) (2022)
- [MolCA: Molecular Graph-Language Modeling with Cross-Modal Projector and Uni-Modal Adapter](https://mlsanity.com/paper/2310.12798/) (2023)
- [LlaSMol: Advancing Large Language Models for Chemistry with a Large-Scale, Comprehensive, High-Quality Instruction Tuning Dataset](https://mlsanity.com/paper/2402.09391/) (2024)
- [BioT5: Enriching Cross-modal Integration in Biology with Chemical Knowledge and Natural Language Associations](https://mlsanity.com/paper/2310.07276/) (2023)
- [Unifying Molecular and Textual Representations via Multi-task Language Modelling](https://mlsanity.com/paper/2301.12586/) (2023)
- [Empowering Molecule Discovery for Molecule-Caption Translation with Large Language Models: A ChatGPT Perspective](https://mlsanity.com/paper/2306.06615/) (2023)
- [MolXPT: Wrapping Molecules with Text for Generative Pre-training](https://mlsanity.com/paper/2305.10688/) (2023)
- [PhyT2V: LLM-Guided Iterative Self-Refinement for Physics-Grounded Text-to-Video Generation](https://mlsanity.com/paper/2412.00596/) (2024)
- [DrugAssist: A Large Language Model for Molecule Optimization](https://mlsanity.com/paper/2401.10334/) (2023)
- [DrugChat: Towards Enabling ChatGPT-Like Capabilities on Drug Molecule Graphs](https://mlsanity.com/paper/2309.03907/) (2023)
- [MoleculeQA: A Dataset to Evaluate Factual Accuracy in Molecular Comprehension](https://mlsanity.com/paper/2403.08192/) (2024)
- [Large Language Models are In-Context Molecule Learners](https://mlsanity.com/paper/2403.04197/) (2024)

## Abstract (arXiv)

Large Language Models (LLMs) have shown growing potential in molecular sciences, but they often produce chemically inaccurate descriptions and struggle to recognize or justify potential errors. This raises important concerns about their robustness and reliability in scientific applications. To support more rigorous evaluation of LLMs in chemical reasoning, we present the MolErr2Fix benchmark, designed to assess LLMs on error detection and correction in molecular descriptions. Unlike existing benchmarks focused on molecule-to-text generation or property prediction, MolErr2Fix emphasizes fine-grained chemical understanding. It tasks LLMs with identifying, localizing, explaining, and revising potential structural and semantic errors in molecular descriptions. Specifically, MolErr2Fix consists of 1,193 fine-grained annotated error instances. Each instance contains quadruple annotations, i.e,. (error type, span location, the explanation, and the correction). These tasks are intended to reflect the types of reasoning and verification required in real-world chemical communication. Evaluations of current state-of-the-art LLMs reveal notable performance gaps, underscoring the need for more robust chemical reasoning capabilities. MolErr2Fix provides a focused benchmark for evaluating such capabilities and aims to support progress toward more reliable and chemically informed language models. All annotations and an accompanying evaluation API will be publicly released to facilitate future research.