Sebastian Johann Wetzel

Sebastian Johann Wetzel, Seungwoong Ha, Raban Iten et al.

Machine learning is increasingly transforming various scientific fields, enabled by advancements in computational power and access to large data sets from experiments and simulations. As artificial intelligence (AI) continues to grow in capability, these algorithms will enable many scientific discoveries beyond human capabilities. Since the primary goal of science is to understand the world around us, fully leveraging machine learning in scientific discovery requires models that are interpretable -- allowing experts to comprehend the concepts underlying machine-learned predictions. Successful interpretations increase trust in black-box methods, help reduce errors, allow for the improvement of the underlying models, enhance human-AI collaboration, and ultimately enable fully automated scientific discoveries that remain understandable to human scientists. This review examines the role of interpretability in machine learning applied to physics. We categorize different aspects of interpretability, discuss machine learning models in terms of both interpretability and performance, and explore the philosophical implications of interpretability in scientific inquiry. Additionally, we highlight recent advances in interpretable machine learning across many subfields of physics. By bridging boundaries between disciplines -- each with its own unique insights and challenges -- we aim to establish interpretable machine learning as a core research focus in science.

Sebastian Johann Wetzel

I introduce a unified framework for finding a closed-form interpretation of any single neuron in an artificial neural network. Using this framework I demonstrate how to interpret neural network classifiers to reveal closed-form expressions of the concepts encoded in their decision boundaries. In contrast to neural network-based regression, for classification, it is in general impossible to express the neural network in the form of a symbolic equation even if the neural network itself bases its classification on a quantity that can be written as a closed-form equation. The interpretation framework is based on embedding trained neural networks into an equivalence class of functions that encode the same concept. I interpret these neural networks by finding an intersection between the equivalence class and human-readable equations defined by a symbolic search space. The approach is not limited to classifiers or full neural networks and can be applied to arbitrary neurons in hidden layers or latent spaces.

Sebastian Johann Wetzel

We employ unsupervised machine learning techniques to learn latent parameters which best describe states of the two-dimensional Ising model and the three-dimensional XY model. These methods range from principal component analysis to artificial neural network based variational autoencoders. The states are sampled using a Monte-Carlo simulation above and below the critical temperature. We find that the predicted latent parameters correspond to the known order parameters. The latent representation of the states of the models in question are clustered, which makes it possible to identify phases without prior knowledge of their existence or the underlying Hamiltonian. Furthermore, we find that the reconstruction loss function can be used as a universal identifier for phase transitions.