Weichi Yao

Soledad Villar, Weichi Yao, David W. Hogg et al.

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 which 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.

Soledad Villar, David W. Hogg, Weichi Yao et al.

Any representation of data involves arbitrary investigator choices. Because those choices are external to the data-generating process, each choice leads to an exact symmetry, corresponding to the group of transformations that takes one possible representation to another. These are the passive symmetries; they include coordinate freedom, gauge symmetry, and units covariance, all of which have led to important results in physics. In machine learning, the most visible passive symmetry is the relabeling or permutation symmetry of graphs. Our goal is to understand the implications for machine learning of the many passive symmetries in play. We discuss dos and don'ts for machine learning practice if passive symmetries are to be respected. We discuss links to causal modeling, and argue that the implementation of passive symmetries is particularly valuable when the goal of the learning problem is to generalize out of sample. This paper is conceptual: It translates among the languages of physics, mathematics, and machine-learning. We believe that consideration and implementation of passive symmetries might help machine learning in the same ways that it transformed physics in the twentieth century.

Weichi Yao, Bianca Dumitrascu, Bryan R. Goldsmith et al.

Active data acquisition is central to many learning and optimization tasks in deep neural networks, yet remains challenging because most approaches rely on predictive uncertainty estimates that are difficult to obtain reliably. To this end, we propose Goal-Oriented Influence- Maximizing Data Acquisition (GOIMDA), an active acquisition algorithm that avoids explicit posterior inference while remaining uncertainty-aware through inverse curvature. GOIMDA selects inputs by maximizing their expected influence on a user-specified goal functional, such as test loss, predictive entropy, or the value of an optimizer-recommended design. Leveraging first-order influence functions, we derive a tractable acquisition rule that combines the goal gradient, training-loss curvature, and candidate sensitivity to model parameters. We show theoretically that, for generalized linear models, GOIMDA approximates predictive-entropy minimization up to a correction term accounting for goal alignment and prediction bias, thereby, yielding uncertainty-aware behavior without maintaining a Bayesian posterior. Empirically, across learning tasks (including image and text classification) and optimization tasks (including noisy global optimization benchmarks and neural-network hyperparameter tuning), GOIMDA consistently reaches target performance with substantially fewer labeled samples or function evaluations than uncertainty-based active learning and Gaussian-process Bayesian optimization baselines.

Weichi Yao, Kate Storey-Fisher, David W. Hogg et al.

Physical systems obey strict symmetry principles. We expect that machine learning methods that intrinsically respect these symmetries should have higher prediction accuracy and better generalization in prediction of physical dynamics. In this work we implement a principled model based on invariant scalars, and release open-source code. We apply this Scalars method to a simple chaotic dynamical system, the springy double pendulum. We show that the Scalars method outperforms state-of-the-art approaches for learning the properties of physical systems with symmetries, both in terms of accuracy and speed. Because the method incorporates the fundamental symmetries, we expect it to generalize to different settings, such as changes in the force laws in the system.

Soledad Villar, David W. Hogg, Kate Storey-Fisher et al.

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.

Weichi Yao, Halina Frydman, Denis Larocque et al.

Survival data with time-varying covariates are common in practice. If relevant, they can improve on the estimation of survival function. However, the traditional survival forests - conditional inference forest, relative risk forest and random survival forest - have accommodated only time-invariant covariates. We generalize the conditional inference and relative risk forests to allow time-varying covariates. We also propose a general framework for estimation of a survival function in the presence of time-varying covariates. We compare their performance with that of the Cox model and transformation forest, adapted here to accommodate time-varying covariates, through a comprehensive simulation study in which the Kaplan-Meier estimate serves as a benchmark, and performance is compared using the integrated L2 difference between the true and estimated survival functions. In general, the performance of the two proposed forests substantially improves over the Kaplan-Meier estimate. Taking into account all other factors, under the proportional hazard (PH) setting, the best method is always one of the two proposed forests, while under the non-PH setting, it is the adapted transformation forest. K-fold cross-validation is used as an effective tool to choose between the methods in practice.

Weichi Yao, Afonso S. Bandeira, Soledad Villar

This note explores the applicability of unsupervised machine learning techniques towards hard optimization problems on random inputs. In particular we consider Graph Neural Networks (GNNs) -- a class of neural networks designed to learn functions on graphs -- and we apply them to the max-cut problem on random regular graphs. We focus on the max-cut problem on random regular graphs because it is a fundamental problem that has been widely studied. In particular, even though there is no known explicit solution to compare the output of our algorithm to, we can leverage the known asymptotics of the optimal max-cut value in order to evaluate the performance of the GNNs. In order to put the performance of the GNNs in context, we compare it with the classical semidefinite relaxation approach by Goemans and Williamson~(SDP), and with extremal optimization, which is a local optimization heuristic from the statistical physics literature. The numerical results we obtain indicate that, surprisingly, Graph Neural Networks attain comparable performance to the Goemans and Williamson SDP. We also observe that extremal optimization consistently outperforms the other two methods. Furthermore, the performances of the three methods present similar patterns, that is, for sparser, and for larger graphs, the size of the found cuts are closer to the asymptotic optimal max-cut value.