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Interpretable Machine Learning for Spatial Science: A Lie-Algebraic Kernel for Rotationally Anisotropic Gaussian Processes

arXiv.org Machine Learning

Many three-dimensional spatial fields are anisotropic, with directions of rapid and slow variation that need not align with the coordinate axes. Standard Gaussian process kernels with Automatic Relevance Determination (ARD) capture only axis-aligned anisotropy, while generic full symmetric positive definite (SPD) metrics can represent rotated anisotropy but do not parameterise principal length-scales and directions directly. We introduce an interpretable rotationally anisotropic GP kernel that parameterises a three-dimensional SPD covariance metric using three principal length-scales and an explicit SO(3) rotation. The rotation is represented by an axis-angle vector and mapped to SO(3) via the Lie-algebra exponential map, giving unconstrained Euclidean coordinates for inference while always inducing a valid SPD metric. The construction spans the same family of three-dimensional SPD covariance metrics as a generic full-SPD parameterisation, but exposes the geometry differently: length-scales and orientation are explicit, interpretable, and directly available for prior specification and posterior summaries. We perform Bayesian inference on these quantities using Markov Chain Monte Carlo (MCMC), and characterise the resulting symmetries and weakly identified regimes. On synthetic data with rotated anisotropy, the posterior recovers the generating metric and improves prediction relative to an axis-aligned ARD baseline, while matching the predictive performance of a generic full SPD baseline. When the ground truth is axis-aligned, posterior mass concentrates near the identity rotation and predictive performance matches ARD. On a material-density dataset from a laboratory-fabricated nano-brick, the inferred metric reveals rotated anisotropy that is not captured by axis-aligned kernels.


Inverse-Free Sparse Variational Gaussian Processes

arXiv.org Machine Learning

Gaussian processes (GPs) offer appealing properties but are costly to train at scale. Sparse variational GP (SVGP) approximations reduce cost yet still rely on Cholesky decompositions of kernel matrices, ill-suited to low-precision, massively parallel hardware. While one can construct valid variational bounds that rely only on matrix multiplications (matmuls) via an auxiliary matrix parameter, optimising them with off-the-shelf first-order methods is challenging. We make the inverse-free approach practical by proposing a better-conditioned bound and deriving a matmul-only natural-gradient update for the auxiliary parameter, markedly improving stability and convergence. We further provide simple heuristics, such as step-size schedules and stopping criteria, that make the overall optimisation routine fit seamlessly into existing workflows. Across regression and classification benchmarks, we demonstrate that our method 1) serves as a drop-in replacement in SVGP-based models (e.g., deep GPs), 2) recovers similar performance to traditional methods, and 3) can be faster than baselines when well tuned.





SupplementaryMaterial

Neural Information Processing Systems

We provide additional results for EGTA applied to networked MARL system control for CPR management. Restraint percentages under different regeneration rates The heatmaps in Figure 7 (A-C) highlight the differences in restraint percentage for different values ofα as the regeneration rate is changed from high(0.1)to In the case where agents are completely self-interested (α = 0)shownin(A), themajority ofalgorithms without communication display verylowlevels of restraint for all rates of regeneration. The orange ovals in these diagrams indicate which system configurations correspond to the highest expected payofffor all agents. Schelling diagrams using a different parameterisation An alternative parameterisation for a Schelling diagram is to plot payoffs for a particular agent (cooperating or defecting) with respect to the number ofother cooperators on thex-axis, instead of thetotalnumber of cooperators.



SupplementaryMaterial: Appendix BayesianDeepEnsemblesviatheNeuralTangentKernel ARecapofstandardandNTKparameterisations

Neural Information Processing Systems

We see that the different parameterisations yield the same distribution for the functional output f(,θ)atinitialisation, butgivedifferent scalings tothe parameter gradients inthe backward pass. GP(0,Θ L) and is independent off0() in the infinite width limit. Let X0 be an arbitrary test set. In fact, even with a heteroscedastic priorθ N(0,Λ) with a diagonal matrix Λ Rp p+ and diagonal entries {λj}pj=1, it is straightforward to show that the correct setting of regularisation iskθk2Λ = θ>Λ 1θ in order to obtain a posterior sample of θ. For an NN in the linearised regime [23], this is related to the fact that the NTK and standard parameterisations initialise parameters differently, yet yield the same functional distribution for a randomly initialised NN.


Completed Hyperparameter Transfer across Modules, Width, Depth, Batch and Duration

arXiv.org Machine Learning

Hyperparameter tuning can dramatically impact training stability and final performance of large-scale models. Recent works on neural network parameterisations, such as $μ$P, have enabled transfer of optimal global hyperparameters across model sizes. These works propose an empirical practice of search for optimal global base hyperparameters at a small model size, and transfer to a large size. We extend these works in two key ways. To handle scaling along most important scaling axes, we propose the Complete$^{(d)}$ Parameterisation that unifies scaling in width and depth -- using an adaptation of CompleteP -- as well as in batch-size and training duration. Secondly, with our parameterisation, we investigate per-module hyperparameter optimisation and transfer. We characterise the empirical challenges of navigating the high-dimensional hyperparameter landscape, and propose practical guidelines for tackling this optimisation problem. We demonstrate that, with the right parameterisation, hyperparameter transfer holds even in the per-module hyperparameter regime. Our study covers an extensive range of optimisation hyperparameters of modern models: learning rates, AdamW parameters, weight decay, initialisation scales, and residual block multipliers. Our experiments demonstrate significant training speed improvements in Large Language Models with the transferred per-module hyperparameters.


Learning Layer-wise Equivariances Automatically using Gradients

Neural Information Processing Systems

However, symmetries provide fixed hard constraints on the functions a network can represent, need to be specified in advance, and can not be adapted. Our goal is to allow flexible symmetry constraints that can automatically be learned from data using gradients. Learning symmetry and associated weight connectivity structures from scratch is difficult for two reasons. First, it requires efficient and flexible parameterisations of layer-wise equivariances. Secondly, symmetries act as constraints and are therefore not encouraged by training losses measuring data fit. To overcome these challenges, we improve parameterisations of soft equivariance and learn the amount of equivariance in layers by optimising the marginal likelihood, estimated using differentiable Laplace approximations. The objective balances data fit and model complexity enabling layer-wise symmetry discovery in deep networks. We demonstrate the ability to automatically learn layer-wise equivariances on image classification tasks, achieving equivalent or improved performance over baselines with hard-coded symmetry.