mlsanityData to 14 Oct 2026

Universally Converging Representations of Matter Across Scientific Foundation Models

arXiv 2512.03750 ↗First posted 3 Dec 2025cs.LG cond-mat.mtrl-scicited by 14

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Abstract (arXiv)

Machine learning models of vastly different modalities and architectures are being trained to predict the behavior of molecules, materials, and proteins. However, it remains unclear whether they learn similar internal representations of matter. Understanding their latent structure is essential for building scientific foundation models that generalize reliably beyond their training domains. Although representational convergence has been observed in language and vision, its counterpart in the sciences has not been systematically explored. Here, we show that representations learned by nearly sixty scientific models, spanning string-, graph-, 3D atomistic, and protein-based modalities, are highly aligned across a wide range of chemical systems. Models trained on different datasets have highly similar representations of small molecules, and machine learning interatomic potentials converge in representation space as they improve in performance, suggesting that foundation models learn a common underlying representation of physical reality. We then show two distinct regimes of scientific models: on inputs similar to those seen during training, high-performing models align closely and weak models diverge into local sub-optima in representation space; on vastly different structures from those seen during training, nearly all models collapse onto a low-information representation, indicating that today's models remain limited by training data and inductive bias and do not yet encode truly universal structure. Our findings establish representational alignment as a quantitative benchmark for foundation-level generality in scientific models. More broadly, our work can track the emergence of universal representations of matter as models scale, and for selecting and distilling models whose learned representations transfer best across modalities, domains of matter, and scientific tasks.

Key facts. Cited by 14 papers in the map (data through 14 Oct 2026). Builds on 19 of its 47 references that are in the map. First posted on arXiv 3 Dec 2025.

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19 of 47 references.

References · 19

  1. 2025DeepSeek-R1: Incentivizing Reasoning Capability in LLMs via Reinforcement Learningcited by 6,330
  2. 2019Similarity of Neural Network Representations Revisitedcited by 1,755
  3. 2017MoleculeNet: A Benchmark for Molecular Machine Learningcited by 1,051
  4. 2024Representation Alignment for Generation: Training Diffusion Transformers Is Easier Than You Thinkcited by 703
  5. 2024The Platonic Representation Hypothesiscited by 382
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  7. 2021Large-Scale Chemical Language Representations Capture Molecular Structure and Propertiescited by 206
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  10. 2025UMA: A Family of Universal Models for Atomscited by 105
  11. 2025Learning Smooth and Expressive Interatomic Potentials for Physical Property Predictioncited by 84
  12. 2024Orb: A Fast, Scalable Neural Network Potentialcited by 66
7 more
  1. 2025Harnessing the Universal Geometry of Embeddingscited by 55
  2. 2020Deep Learning in Protein Structural Modeling and Designcited by 25
  3. 2025PET-MAD, a lightweight universal interatomic potential for advanced materials modelingcited by 23
  4. 2021Ranking the information content of distance measurescited by 22
  5. 2024Using pretrained graph neural networks with token mixers as geometric featurizers for conformational dynamicscited by 5
  6. 2024Intrinsic Dimension Correlation: uncovering nonlinear connections in multimodal representationscited by 4
  7. 2025Leveraging neural network interatomic potentials for a foundation model of chemistrycited by 3

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