Universally Converging Representations of Matter Across Scientific Foundation Models
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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.
Builds on
19 of 47 references.
References · 19
- 2025DeepSeek-R1: Incentivizing Reasoning Capability in LLMs via Reinforcement Learningcited by 6,330
- 2019Similarity of Neural Network Representations Revisitedcited by 1,755
- 2017MoleculeNet: A Benchmark for Molecular Machine Learningcited by 1,051
- 2024Representation Alignment for Generation: Training Diffusion Transformers Is Easier Than You Thinkcited by 703
- 2024The Platonic Representation Hypothesiscited by 382
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- 2023EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representationscited by 204
- 2022ChemBERTa-2: Towards Chemical Foundation Modelscited by 127
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- 2025Learning Smooth and Expressive Interatomic Potentials for Physical Property Predictioncited by 84
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7 more
- 2025Harnessing the Universal Geometry of Embeddingscited by 55
- 2020Deep Learning in Protein Structural Modeling and Designcited by 25
- 2025PET-MAD, a lightweight universal interatomic potential for advanced materials modelingcited by 23
- 2021Ranking the information content of distance measurescited by 22
- 2024Using pretrained graph neural networks with token mixers as geometric featurizers for conformational dynamicscited by 5
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- 2025Leveraging neural network interatomic potentials for a foundation model of chemistrycited by 3
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Citing papers per year: 2025: 1; 2026: 13.
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- 2026Agentic AI Scientists Are Not Built For Autonomous Scientific Discoverycited by 8
- 2026Zatom-1: Towards a Multimodal Foundation Model for 3D Molecules and Materialscited by 5
- 2026The Truth Lies Somewhere in the Middle (of the Generated Tokens)cited by 3
- 2026Robustness as an Emergent Property of Task Performancecited by 2
- 2026The physics of AI weather modelscited by 2
- 2026Mutual information and task-relevant latent dimensionalitycited by 1
- 2025Comparing the latent features of universal machine-learning interatomic potentialscited by 0
- 2026Federated learning for unpaired multimodal data through a homogeneous transformer modelcited by 0
- 2026Do Foundation Models Know Geometry? Probing Frozen Features for Continuous Physical Measurementcited by 0
- 2026Atomistic Modeling of Chemical Disorder in Materials: Bridging Conventional Methods and AI-Assisted Approachescited by 0
- 2026Multitask learning with semiempirical orbital charges enables sample-efficient MLIPscited by 0
- 2026TopoAlign: Topology-Aware Visual Representation Alignmentcited by 0
- 2026Zatom-2: Multitask Pretraining on Atomistic Data for Generative Modeling across Domains8 Oct 2026
- 2026Atomistic Language Models Understand and Generate Materials19 Jun 2026
- 2026TopoAlign: Topology-Aware Visual Representation Alignment25 May 2026
- 2026Multitask learning with semiempirical orbital charges enables sample-efficient MLIPs22 May 2026
- 2026The physics of AI weather models22 May 2026
- 2026Atomistic Modeling of Chemical Disorder in Materials: Bridging Conventional Methods and AI-Assisted Approaches18 May 2026
- 2026The Truth Lies Somewhere in the Middle (of the Generated Tokens)11 May 2026
- 2026Agentic AI Scientists Are Not Built For Autonomous Scientific Discovery9 May 2026
- 2026Do Foundation Models Know Geometry? Probing Frozen Features for Continuous Physical Measurement6 Mar 2026
- 2026Zatom-1: Towards a Multimodal Foundation Model for 3D Molecules and Materials24 Feb 2026
- 2026Mutual information and task-relevant latent dimensionality8 Feb 2026
- 2026Robustness as an Emergent Property of Task Performance3 Feb 2026
- 2026Zatom-1: Towards a Multimodal Foundation Model for 3D Molecules and Materialscited by 5
- 2026The Truth Lies Somewhere in the Middle (of the Generated Tokens)cited by 3
- 2026Robustness as an Emergent Property of Task Performancecited by 2
- 2026The physics of AI weather modelscited by 2
- 2026Mutual information and task-relevant latent dimensionalitycited by 1
- 2025Comparing the latent features of universal machine-learning interatomic potentialscited by 0
- 2026Federated learning for unpaired multimodal data through a homogeneous transformer modelcited by 0
- 2026Atomistic Modeling of Chemical Disorder in Materials: Bridging Conventional Methods and AI-Assisted Approachescited by 0
- 2026Multitask learning with semiempirical orbital charges enables sample-efficient MLIPscited by 0
- 2026TopoAlign: Topology-Aware Visual Representation Alignmentcited by 0
- 2026Atomistic Language Models Understand and Generate Materialscited by 0
- 2026Zatom-2: Multitask Pretraining on Atomistic Data for Generative Modeling across Domainscited by 0
- 2026Zatom-2: Multitask Pretraining on Atomistic Data for Generative Modeling across Domains8 Oct 2026
- 2026Atomistic Language Models Understand and Generate Materials19 Jun 2026
- 2026TopoAlign: Topology-Aware Visual Representation Alignment25 May 2026
- 2026Multitask learning with semiempirical orbital charges enables sample-efficient MLIPs22 May 2026
- 2026The physics of AI weather models22 May 2026
- 2026Atomistic Modeling of Chemical Disorder in Materials: Bridging Conventional Methods and AI-Assisted Approaches18 May 2026
- 2026The Truth Lies Somewhere in the Middle (of the Generated Tokens)11 May 2026
- 2026Zatom-1: Towards a Multimodal Foundation Model for 3D Molecules and Materials24 Feb 2026
- 2026Mutual information and task-relevant latent dimensionality8 Feb 2026
- 2026Robustness as an Emergent Property of Task Performance3 Feb 2026
- 2026Federated learning for unpaired multimodal data through a homogeneous transformer model25 Jan 2026
- 2025Comparing the latent features of universal machine-learning interatomic potentials5 Dec 2025