When is a System Discoverable from Data? Discovery Requires Chaos

The deep learning revolution has spurred a rise in advances of using AI in sciences. Within physical sciences the main focus has been on discovery of dynamical systems from observational data. Yet the reliability of learned surrogates and symbolic models is often undermined by the fundamental problem of non-uniqueness. The resulting models may fit the available data perfectly, but lack genuine predictive power. This raises the question: under what conditions can the systems governing equations be uniquely identified from a finite set of observations? We show, counter-intuitively, that chaos, typically associated with unpredictability, is crucial for ensuring a system is discoverable in the space of continuous or analytic functions. The prevalence of chaotic systems in benchmark datasets may have inadvertently obscured this fundamental limitation. More concretely, we show that systems chaotic on their entire domain are discoverable from a single trajectory within the space of continuous functions, and systems chaotic on a strange attractor are analytically discoverable under a geometric condition on the attractor. As a consequence, we demonstrate for the first time that the classical Lorenz system is analytically discoverable. Moreover, we establish that analytic discoverability is impossible in the presence of first integrals, common in real-world systems. These findings help explain the success of data-driven methods in inherently chaotic domains like weather forecasting, while revealing a significant challenge for engineering applications like digital twins, where stable, predictable behavior is desired. For these non-chaotic systems, we find that while trajectory data alone is insufficient, certain prior physical knowledge can help ensure discoverability. These findings warrant a critical re-evaluation of the fundamental assumptions underpinning purely data-driven discovery.

Lie Algebra Canonicalization: Equivariant Neural Operators under arbitrary Lie Groups

The quest for robust and generalizable machine learning models has driven recent interest in exploiting symmetries through equivariant neural networks. In the context of PDE solvers, recent works have shown that Lie point symmetries can be a useful inductive bias for Physics-Informed Neural Networks (PINNs) through data and loss augmentation. Despite this, directly enforcing equivariance within the model architecture for these problems remains elusive. This is because many PDEs admit non-compact symmetry groups, oftentimes not studied beyond their infinitesimal generators, making them incompatible with most existing equivariant architectures. In this work, we propose Lie aLgebrA Canonicalization (LieLAC), a novel approach that exploits only the action of infinitesimal generators of the symmetry group, circumventing the need for knowledge of the full group structure. To achieve this, we address existing theoretical issues in the canonicalization literature, establishing connections with frame averaging in the case of continuous non-compact groups. Operating within the framework of canonicalization, LieLAC can easily be integrated with unconstrained pre-trained models, transforming inputs to a canonical form before feeding them into the existing model, effectively aligning the input for model inference according to allowed symmetries. LieLAC utilizes standard Lie group descent schemes, achieving equivariance in pre-trained models. Finally, we showcase LieLAC's efficacy on tasks of invariant image classification and Lie point symmetry equivariant neural PDE solvers using pre-trained models.