We present AI Poincaré, a machine learning algorithm for autodiscovering conserved quantities using trajectory data from unknown dynamical systems. We test it on five Hamiltonian systems, including the gravitational three-body problem, and find that it discovers not only all exactly conserved quantities, but also periodic orbits, phase transitions, and breakdown timescales for approximate conservation laws.

We explore unique considerations involved in fitting machine learning (ML) models to data with very high precision, as is often required for science applications. We empirically compare various function approximation methods and study how they scale with increasing parameters and data. We find that neural networks (NNs) can often outperform classical approximation methods on high-dimensional examples, by (we hypothesize) auto-discovering and exploiting modular structures therein. However, neural networks trained with common optimizers are less powerful for low-dimensional cases, which motivates us to study the unique properties of neural network loss landscapes and the corresponding optimization challenges that arise in the high precision regime. To address the optimization issue in low dimensions, we develop training tricks which enable us to train neural networks to extremely low loss, close to the limits allowed by numerical precision.

We introduce Brain-Inspired Modular Training (BIMT), a method for making neural networks more modular and interpretable. Inspired by brains, BIMT embeds neurons in a geometric space and augments the loss function with a cost proportional to the length of each neuron connection. This is inspired by the idea of minimum connection cost in evolutionary biology, but we are the first the combine this idea with training neural networks with gradient descent for interpretability. We demonstrate that BIMT discovers useful modular neural networks for many simple tasks, revealing compositional structures in symbolic formulas, interpretable decision boundaries and features for classification, and mathematical structure in algorithmic datasets. Qualitatively, BIMT-trained networks have modules readily identifiable by the naked eye, but regularly trained networks seem much more complicated. Quantitatively, we use Newman’s method to compute the modularity of network graphs; BIMT achieves the highest modularity for all our test problems. A promising and ambitious future direction is to apply the proposed method to understand large models for vision, language, and science.

A major challenge of AI + Science lies in their inherent incompatibility: today's AI is primarily based on connectionism, while science depends on symbolism. To bridge the two worlds, we propose a framework to seamlessly synergize Kolmogorov-Arnold Networks (KANs) and science. The framework highlights KANs' usage for three aspects of scientific discovery: identifying relevant features, revealing modular structures, and discovering symbolic formulas. The synergy is bidirectional: science to KAN (incorporating scientific knowledge into KANs), and KAN to science (extracting scientific insights from KANs). We highlight major new functionalities in the pykan package: (1) MultKAN: KANs with multiplication nodes. (2) kanpiler: a KAN compiler that compiles symbolic formulas into KANs. (3) tree converter: convert KANs (or any neural networks) to tree graphs. Based on these tools, we demonstrate KANs' capability to discover various types of physical laws, including conserved quantities, Lagrangians, symmetries, and constitutive laws.

Energy conservation is a basic physics principle, the breakdown of which often implies new physics. This paper presents a method for data-driven “new physics” discovery. Specifically, given a trajectory governed by unknown forces, our neural new-physics detector (NNPhD) aims to detect new physics by decomposing the force field into conservative and nonconservative components, which are represented by a Lagrangian neural network (LNN) and an unconstrained neural network, respectively, trained to minimize the force recovery error plus a constant $\lambda$ times the magnitude of the predicted nonconservative force. We show that a phase transition occurs at $\lambda =1$, universally for arbitrary forces. We demonstrate that NNPhD successfully discovers new physics in toy numerical experiments, rediscovering friction (1493) from a damped double pendulum, Neptune from Uranus' orbit (1846), and gravitational waves (2017) from an inspiraling orbit. We also show how NNPhD coupled with an integrator outperforms both an LNN and an unconstrained neural network for predicting the future of a damped double pendulum.