mlsanityData to 7 Oct 2026

CARAT: Do Materials LLMs Reason or Recite?

arXiv 2609.38340 ↗First posted 29 Sep 2026cs.AIcited by 0

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Abstract (arXiv)

When a materials LLM answers a question about crystal structure, does it reason from the structure or copy an answer already printed in its input? Accuracy cannot tell: a structural description often prints the very field it is scored against. CARAT holds question and gold answer fixed across eight matched views, names each structural relation separately in GraphSpace, and adds matched fine-tuning, answer masking, evidence injection, paired inference, and a rule that can withhold claims. First, on the benchmark's hardest families the grounded view is worth 17.3 points over formula inputs. Second, we turn that scrutiny on ourselves. GraphSpace beats a plain periodic graph by 19.3 points, but that margin is two effects at once: where the plain rendering carries everything the question needs it is 1.96 points, and where it omits those fields entirely, 46.7 points. The headline mostly measures what the baseline lacked, not how evidence is presented. Third, we attack our own benchmark. A rule that skips the link and reads the list directly answers four of seven hardened families, so we rebuilt it until eleven such shortcuts sat near chance. The frozen model quotes that link yet answers the same when we redirect it, on 95.6% of paired cases: it repeats the relation without using it. After matched supervision it reaches 99.8%, and deleting the link drops it to 23.4%, below the 27.0% the best shortcut reaches: both steps are learnable.

Key facts. No citing papers in the map yet (data through 7 Oct 2026). Builds on 15 of its 29 references that are in the map. First posted on arXiv 29 Sep 2026.

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15 of 29 references.

References · 15

  1. 2017On Calibration of Modern Neural Networkscited by 4,860
  2. 2022Locating and Editing Factual Associations in GPTcited by 2,609
  3. 2020Shortcut Learning in Deep Neural Networkscited by 1,928
  4. 2023Language Models Don't Always Say What They Think: Unfaithful Explanations in Chain-of-Thought Promptingcited by 1,081
  5. 2020Beyond Accuracy: Behavioral Testing of NLP models with CheckListcited by 979
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  7. 2023Quantifying Language Models' Sensitivity to Spurious Features in Prompt Design or: How I learned to start worrying about prompt formattingcited by 778
  8. 2023Measuring Faithfulness in Chain-of-Thought Reasoningcited by 668
  9. 2023Faith and Fate: Limits of Transformers on Compositionalitycited by 496
  10. 2022MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fieldscited by 467
  11. 2021Causal Abstractions of Neural Networkscited by 401
  12. 2023State of What Art? A Call for Multi-Prompt LLM Evaluationcited by 299
3 more
  1. 2024Fine-Tuned Language Models Generate Stable Inorganic Materials as Textcited by 92
  2. 2025Large Language Models are Good Relational Learnerscited by 22
  3. 2024LLM4Mat-Bench: Benchmarking Large Language Models for Materials Property Predictioncited by 20

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  3. 2024Evaluating the Performance and Robustness of LLMs in Materials Science Q&A and Property Predictions
  4. 2026Physics as the label for measuring and correcting materials reasoning in multimodal models
  5. 2025MatSciBench: Benchmarking the Reasoning Ability of Large Language Models in Materials Science
  6. 2024LLaMP: Large Language Model Made Powerful for High-fidelity Materials Knowledge Retrieval and Distillation
  7. 2024Are LLMs Ready for Real-World Materials Discovery?
  8. 2025MatQnA: A Benchmark Dataset for Multi-modal Large Language Models in Materials Characterization and Analysis