# ChemDIRT: A Diversified Instruction, Representation, and Task Benchmark for Robust Chemistry-LLM Evaluation

arXiv: https://arxiv.org/abs/2608.21504 · HTML: https://mlsanity.com/paper/2608.21504/

## Key facts

- Cited by 2 papers in the map (data through 14 Oct 2026).
- Builds on 44 of its 71 references that are in the map.
- First posted on arXiv 21 Aug 2026.

## Builds on (most cited first, 30 of 44)

- [The Llama 3 Herd of Models](https://mlsanity.com/paper/2407.21783/) (2024)
- [Llama 2: Open Foundation and Fine-Tuned Chat Models](https://mlsanity.com/paper/2307.09288/) (2023)
- [Qwen3 Technical Report](https://mlsanity.com/paper/2505.09388/) (2025)
- [Measuring Massive Multitask Language Understanding](https://mlsanity.com/paper/2009.03300/) (2020)
- [Mistral 7B](https://mlsanity.com/paper/2310.06825/) (2023)
- [GPQA: A Graduate-Level Google-Proof Q&A Benchmark](https://mlsanity.com/paper/2311.12022/) (2023)
- [Qwen2 Technical Report](https://mlsanity.com/paper/2407.10671/) (2024)
- [Beyond the Imitation Game: Quantifying and extrapolating the capabilities of language models](https://mlsanity.com/paper/2206.04615/) (2022)
- [Gemma 2: Improving Open Language Models at a Practical Size](https://mlsanity.com/paper/2408.00118/) (2024)
- [MMLU-Pro: A More Robust and Challenging Multi-Task Language Understanding Benchmark](https://mlsanity.com/paper/2406.01574/) (2024)
- [Gemma 3 Technical Report](https://mlsanity.com/paper/2503.19786/) (2025)
- [PubMedQA: A Dataset for Biomedical Research Question Answering](https://mlsanity.com/paper/1909.06146/) (2019)
- [MoleculeNet: A Benchmark for Molecular Machine Learning](https://mlsanity.com/paper/1703.00564/) (2017)
- [Quantifying Language Models' Sensitivity to Spurious Features in Prompt Design or: How I learned to start worrying about prompt formatting](https://mlsanity.com/paper/2310.11324/) (2023)
- [Galactica: A Large Language Model for Science](https://mlsanity.com/paper/2211.09085/) (2022)
- [The Falcon Series of Open Language Models](https://mlsanity.com/paper/2311.16867/) (2023)
- [R1-Onevision: Advancing Generalized Multimodal Reasoning through Cross-Modal Formalization](https://mlsanity.com/paper/2503.10615/) (2025)
- [State of What Art? A Call for Multi-Prompt LLM Evaluation](https://mlsanity.com/paper/2401.00595/) (2023)
- [What can Large Language Models do in chemistry? A comprehensive benchmark on eight tasks](https://mlsanity.com/paper/2305.18365/) (2023)
- [General-Reasoner: Advancing LLM Reasoning Across All Domains](https://mlsanity.com/paper/2505.14652/) (2025)
- [Can MLLMs Reason in Multimodality? EMMA: An Enhanced MultiModal ReAsoning Benchmark](https://mlsanity.com/paper/2501.05444/) (2025)
- [Mol-Instructions: A Large-Scale Biomolecular Instruction Dataset for Large Language Models](https://mlsanity.com/paper/2306.08018/) (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)
- [ChemLLM: A Chemical Large Language Model](https://mlsanity.com/paper/2402.06852/) (2024)
- [Towards Scientific Intelligence: A Survey of LLM-based Scientific Agents](https://mlsanity.com/paper/2503.24047/) (2025)
- [The Open Catalyst 2022 (OC22) Dataset and Challenges for Oxide Electrocatalysts](https://mlsanity.com/paper/2206.08917/) (2022)
- [Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search](https://mlsanity.com/paper/2006.15820/) (2020)
- [Efficient multi-prompt evaluation of LLMs](https://mlsanity.com/paper/2405.17202/) (2024)
- [MOOSE-Chem: Large Language Models for Rediscovering Unseen Chemistry Scientific Hypotheses](https://mlsanity.com/paper/2410.07076/) (2024)
- [ChemVLM: Exploring the Power of Multimodal Large Language Models in Chemistry Area](https://mlsanity.com/paper/2408.07246/) (2024)

## Built on by (most cited first, 2 of 2)

- [MolP2SBench: Do LLMs Really Reason from Molecular Properties to Structure?](https://mlsanity.com/paper/2610.12522/) (2026)
- [Beyond Benchmark Accuracy: A Diagnostic Test for LLM Chemical Prediction](https://mlsanity.com/paper/2610.19906/) (2026)

## Abstract (arXiv)

The rapid advancement of large language models (LLMs) has led to increasing interest in their application to scientific domains such as chemistry. However, existing chemistry benchmarks often provide only a narrow view of model capability, focusing on limited task sets while overlooking robustness to variations in problem formulation and chemical representation. As a result, reported performance may overestimate a model's true ability to reason consistently across realistic settings. To address this challenge, we introduce ChemDIRT (Diversified Instruction, Representation, and Task Benchmark), a comprehensive evaluation framework designed to assess the robustness of chemical reasoning in LLMs. ChemDIRT systematically measures model performance across variations in instructions and molecular representations while spanning eight categories of chemistry tasks. By evaluating both accuracy and consistency under these controlled perturbations, ChemDIRT provides a more reliable assessment of model reasoning capabilities than conventional single-format benchmarks. We benchmark a diverse set of open- and closed-source LLMs, revealing substantial prompt sensitivity, representation dependence, and uneven performance across task families.