Machine learning (ML) methods are having a huge impact across all of the sciences. However, ML has a strong ontology — in which only the data exist — and a strong epistemology — in which a model is considered good if it performs well on held-out training data. These philosophies are in strong conflict with both standard practices and key philosophies in the natural sciences. Here we identify some locations for ML in the natural sciences at which the ontology and epistemology are valuable. For example, when an expressive machine learning model is used in a causal inference to represent the effects of confounders, such as foregrounds, backgrounds, or instrument calibration parameters, the model capacity and loose philosophy of ML can make the results more trustworthy. We also show that there are contexts in which the introduction of ML introduces strong, unwanted statistical biases. For one, when ML models are used to emulate physical (or first-principles) simulations, they amplify confirmation biases. For another, when expressive regressions are used to label datasets, those labels cannot be used in downstream joint or ensemble analyses without taking on uncontrolled biases. The question in the title is being asked of all of the natural sciences; that is, we are calling on the scientific communities to take a step back and consider the role and value of ML in their fields; the (partial) answers we give here come from the particular perspective of physics.

Units equivariance (or units covariance) is the exact symmetry that follows from the requirement that relationships among measured quantities of physics relevance must obey self-consistent dimensional scalings. Here, we express this symmetry in terms of a (non-compact) group action, and we employ dimensional analysis and ideas from equivariant machine learning to provide a methodology for exactly units-equivariant machine learning: For any given learning task, we first construct a dimensionless version of its inputs using classic results from dimensional analysis and then perform inference in the dimensionless space. Our approach can be used to impose units equivariance across a broad range of machine learning methods that are equivariant to rotations and other groups. We discuss the in-sample and out-of-sample prediction accuracy gains one can obtain in contexts like symbolic regression and emulation, where symmetry is important. We illustrate our approach with simple numerical examples involving dynamical systems in physics and ecology.

There has been enormous progress in the last few years in designing neural networks that respect the fundamental symmetries and coordinate freedoms of physical law. Some of these frameworks make use of irreducible representations, some make use of high-order tensor objects, and some apply symmetry-enforcing constraints. Different physical laws obey different combinations of fundamental symmetries, but a large fraction (possibly all) of classical physics is equivariant to translation, rotation, reflection (parity), boost (relativity), and permutations. Here we show that it is simple to parameterize universally approximating polynomial functions that are equivariant under these symmetries, or under the Euclidean, Lorentz, and Poincaré groups, at any dimensionality $d$. The key observation is that nonlinear O($d$)-equivariant (and related-group-equivariant) functions can be universally expressed in terms of a lightweight collection of scalars---scalar products and scalar contractions of the scalar, vector, and tensor inputs. We complement our theory with numerical examples that show that the scalar-based method is simple, efficient, and scalable.

A number of problems in probability and statistics can be addressed using the multivariate normal (Gaussian) distribution. In the one-dimensional case, computing the probability for a given mean and variance simply requires the evaluation of the corresponding Gaussian density. In the n-dimensional setting, however, it requires the inversion of an n ×n covariance matrix, C, as well as the evaluation of its determinant, det(C). In many cases, such as regression using Gaussian processes, the covariance matrix is of the form C = σ(2) I + K, where K is computed using a specified covariance kernel which depends on the data and additional parameters (hyperparameters). The matrix C is typically dense, causing standard direct methods for inversion and determinant evaluation to require O(n(3)) work. This cost is prohibitive for large-scale modeling. Here, we show that for the most commonly used covariance functions, the matrix C can be hierarchically factored into a product of block low-rank updates of the identity matrix, yielding an O (n log(2) n) algorithm for inversion. More importantly, we show that this factorization enables the evaluation of the determinant det(C), permitting the direct calculation of probabilities in high dimensions under fairly broad assumptions on the kernel defining K. Our fast algorithm brings many problems in marginalization and the adaptation of hyperparameters within practical reach using a single CPU core. The combination of nearly optimal scaling in terms of problem size with high-performance computing resources will permit the modeling of previously intractable problems. We illustrate the performance of the scheme on standard covariance kernels.

We describe a method for removing the effect of confounders in order to reconstruct a latent quantity of interest. The method, referred to as half-sibling regression, is inspired by recent work in causal inference using additive noise models. We provide a theoretical justification and illustrate the potential of the method in a challenging astronomy application.

We describe a system that builds a high dynamic-range and wide-angle image of the night sky by combining a large set of input images. The method makes use of pixel-rank information in the individual input images to improve a “consensus” pixel rank in the combined image. Because it only makes use of ranks and the complexity of the algorithm is linear in the number of images, the method is useful for large sets of uncalibrated images that might have undergone unknown non-linear tone mapping transformations for visualization or aesthetic reasons. We apply the method to images of the night sky (of unknown provenance) discovered on the Web. The method permits discovery of astronomical objects or features that are not visible in any of the input images taken individually. More importantly, however, it permits scientific exploitation of a huge source of astronomical images that would not be available to astronomical research without our automatic system.

Author(s): Goodman, Alyssa; Pepe, Alberto; Blocker, Alexander W; Borgman, Christine L; Cranmer, Kyle; Crosas, Merce; Di Stefano, Rosanne; Gil, Yolanda; Groth, Paul; Hedstrom, Margaret; Hogg, David W; Kashyap, Vinay; Mahabal, Ashish; Siemiginowska, Aneta; Slavkovic, Aleksandra | Editor(s): Bourne, Philip E