Platonic representation of foundation machine learning interatomic potentials

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Authors: Zhenzhu Li, Aron Walsh
Cited by: 1
References: 34

Abstract

Foundation machine learning interatomic potentials (MLIPs) have emerged as powerful tools for atomistic simulation, yet different models encode chemical environments in incompatible latent spaces, limiting direct comparison and interoperability. The platonic representation hypothesis suggests that sufficiently capable models converge towards a shared statistical representation of reality. Here, motivated by this hypothesis, we show that independently developed MLIPs exhibit statistically consistent geometric organization of atomic environments. By projecting embeddings relative to a set of atomic anchors, we unify the latent spaces of seven MLIPs-spanning equivariant, non-equivariant, conservative and non-conservative architectures-into a common latent space that preserves chemical periodicity and structural invariants. This unified framework enables cross-model optimal transport, interpretable embedding arithmetic and the detection of representational biases. Furthermore, we show that deviation in this space provides a ground-truth-free measure for atypical structures, and signals physical prediction failures. Our results suggest that the platonic representation offers a practical route towards interoperable, comparable and interpretable foundation models for materials science.

Fields of Study & Subjects

Machine Learning in Materials Science Quantum many-body systems Advanced Graph Neural Networks

Publication details

Journal / source
Nature Machine Intelligence
Publisher
Springer Science and Business Media LLC
Volume
8
Issue
5
Pages
830–840
Publication date
7 May 2026
Language
EN