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Workshop: From Molecules to Materials: ICLR 2023 Workshop on Machine learning for materials (ML4Materials)

Graph-informed simulation-based inference for models of active matter

Namid Stillman · Silke Henkes · Roberto Mayor · Gilles Louppe


Many collective systems exist in nature far from equilibrium, ranging from cellular sheets up to flocks of birds. These systems reflect a form of active matter, whereby individual material components have internal energy. Under specific parameter regimes, these active systems undergo phase transitions whereby small fluctuations of single components can lead to global changes to the rheology of the system. Simulations and methods from statistical physics are typically used to understand and predict these phase transitions for real-world observations. In this work, we demonstrate that simulation-based inference can be used to robustly infer active matter parameters from system observations. Moreover, we demonstrate that a small number (from one to three) snapshots of the system can be used for parameter inference and that this graph-informed approach outperforms typical metrics such as the average velocity or mean square displacement of the system. Our work highlights that high-level system information is contained within the relational structure of a collective system and that this can be exploited to better couple models to data.

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