Ben Moseley

Samuel Anderson, Victorita Dolean, Ben Moseley et al.

Domain-decomposed variants of physics-informed neural networks (PINNs) such as finite basis PINNs (FBPINNs) mitigate some of PINNs' issues like slow convergence and spectral bias through localisation, but still rely on iterative nonlinear optimisation within each subdomain. In this work, we propose a hybrid approach that combines multilevel domain decomposition and partition-of-unity constructions with random feature models, yielding a method referred to as multilevel ELM-FBPINN. By replacing trainable subdomain networks with extreme learning machines, the resulting formulation eliminates backpropagation entirely and reduces training to a structured linear least-squares problem. We provide a systematic numerical study comparing ELM-FBPINNs and multilevel ELM-FBPINNs with standard PINNs and FBPINNs on representative benchmark problems, demonstrating that ELM-FBPINNs and multilevel ELM-FBPINNs achieve competitive accuracy while significantly accelerating convergence and improving robustness with respect to architectural and optimisation parameters. Through ablation studies, we further clarify the distinct roles of domain decomposition and random feature enrichment in controlling expressivity, conditioning, and scalability.

Florian Pauschitz, Ben Moseley, Ghislain Fourny

We present an AI-assisted framework for predicting individual runs of complex quantum experiments, including contextuality and causality (adaptive measurements), within our long-term programme of discovering a local hidden-variable theory that extends quantum theory. In order to circumvent impossibility theorems, we replace the assumption of free choice (measurement independence and parameter independence) with a weaker, compatibilistic version called contingent free choice. Our framework is based on interpreting complex quantum experiments as a Chess-like game between observers and the universe, which is seen as an economic agent minimizing action. The game structures corresponding to generic experiments such as fixed-causal-order process matrices or causal contextuality scenarios, together with a deterministic non-Nashian resolution algorithm that abandons unilateral deviation assumptions (free choice) and assumes Perfect Prediction instead, were described in previous work. In this new research, we learn the reward functions of the game, which contain a hidden variable, using neural networks. The cost function is the Kullback-Leibler divergence between the frequency histograms obtained through many deterministic runs of the game and the predictions of the extended Born rule. Using our framework on the specific case of the EPR 2-2-2 experiment acts as a proof-of-concept and a toy local-realist hidden-variable model that non-Nashian quantum theory is a promising avenue towards a local hidden-variable theory. Our framework constitutes a solid foundation, which can be further expanded in order to fully discover a complete quantum theory.

Jassem Abbasi, Ameya D. Jagtap, Ben Moseley et al.

Solving partial differential equations (PDEs) with discontinuous solutions , such as shock waves in multiphase viscous flow in porous media , is critical for a wide range of scientific and engineering applications, as they represent sudden changes in physical quantities. Physics-Informed Neural Networks (PINNs), an approach proposed for solving PDEs, encounter significant challenges when applied to such systems. Accurately solving PDEs with discontinuities using PINNs requires specialized techniques to ensure effective solution accuracy and numerical stability. A benchmarking study was conducted on two multiphase flow problems in porous media: the classic Buckley-Leverett (BL) problem and a fully coupled system of equations involving shock waves but with varying levels of solution complexity. The findings show that PM and LM approaches can provide accurate solutions for the BL problem by effectively addressing the infinite gradients associated with shock occurrences. In contrast, AM methods failed to effectively resolve the shock waves. When applied to fully coupled PDEs (with more complex loss landscape), the generalization error in the solutions quickly increased, highlighting the need for ongoing innovation. This study provides a comprehensive review of existing techniques for managing PDE discontinuities using PINNs, offering information on their strengths and limitations. The results underscore the necessity for further research to improve PINNs ability to handle complex discontinuities, particularly in more challenging problems with complex loss landscapes. This includes problems involving higher dimensions or multiphysics systems, where current methods often struggle to maintain accuracy and efficiency.

Shizheng Wen, Mingyuan Chi, Tianwei Yu et al.

We present a unified algorithmic framework for the numerical solution, constrained optimization, and physics-informed learning of PDEs with a variational structure. Our framework is based on a Galerkin discretization of the underlying variational forms, and its high efficiency stems from a novel highly-optimized and GPU-compliant TensorGalerkin framework for linear system assembly (stiffness matrices and load vectors). TensorGalerkin operates by tensorizing element-wise operations within a Python-level Map stage and then performs global reduction with a sparse matrix multiplication that performs message passing on the mesh-induced sparsity graph. It can be seamlessly employed downstream as i) a highly-efficient numerical PDEs solver, ii) an end-to-end differentiable framework for PDE-constrained optimization, and iii) a physics-informed operator learning algorithm for PDEs. With multiple benchmarks, including 2D and 3D elliptic, parabolic, and hyperbolic PDEs on unstructured meshes, we demonstrate that the proposed framework provides significant computational efficiency and accuracy gains over a variety of baselines in all the targeted downstream applications.

Mohammed Alsubeihi, Arthur Jessop, Ben Moseley et al.

Population balance equation (PBE) models have potential to automate many engineering processes with far-reaching implications. In the pharmaceutical sector, crystallization model-based design can contribute to shortening excessive drug development timelines. Even so, two major barriers, typical of most transport equations, not just PBEs, have limited this potential. Notably, the time taken to compute a solution to these models with representative accuracy is frequently limiting. Likewise, the model construction process is often tedious and wastes valuable time, owing to the reliance on human expertise to guess constituent models from empirical data. Hybrid models promise to overcome both barriers through tight integration of neural networks with physical PBE models. Towards eliminating experimental guesswork, hybrid models facilitate determining physical relationships from data, also known as 'discovering physics'. Here, we aim to prepare for planned Scientific Machine Learning (SciML) integration through a contemporary implementation of an existing PBE algorithm, one with computational efficiency and differentiability at the forefront. To accomplish this, we utilized JAX, a cutting-edge library for accelerated computing. We showcase the speed benefits of this modern take on PBE modelling by benchmarking our solver to others we prepared using older, more widespread software. Primarily among these software tools is the ubiquitous NumPy, where we show JAX achieves up to 300x relative acceleration in PBE simulations. Our solver is also fully differentiable, which we demonstrate is the only feasible option for integrating learnable data-driven models at scale. We show that differentiability can be 40x faster for optimizing larger models than conventional approaches, which represents the key to neural network integration for physics discovery in later work.

Ben Moseley, Andrew Markham, Tarje Nissen-Meyer

Recently, physics-informed neural networks (PINNs) have offered a powerful new paradigm for solving problems relating to differential equations. Compared to classical numerical methods PINNs have several advantages, for example their ability to provide mesh-free solutions of differential equations and their ability to carry out forward and inverse modelling within the same optimisation problem. Whilst promising, a key limitation to date is that PINNs have struggled to accurately and efficiently solve problems with large domains and/or multi-scale solutions, which is crucial for their real-world application. Multiple significant and related factors contribute to this issue, including the increasing complexity of the underlying PINN optimisation problem as the problem size grows and the spectral bias of neural networks. In this work we propose a new, scalable approach for solving large problems relating to differential equations called Finite Basis PINNs (FBPINNs). FBPINNs are inspired by classical finite element methods, where the solution of the differential equation is expressed as the sum of a finite set of basis functions with compact support. In FBPINNs neural networks are used to learn these basis functions, which are defined over small, overlapping subdomains. FBINNs are designed to address the spectral bias of neural networks by using separate input normalisation over each subdomain, and reduce the complexity of the underlying optimisation problem by using many smaller neural networks in a parallel divide-and-conquer approach. Our numerical experiments show that FBPINNs are effective in solving both small and larger, multi-scale problems, outperforming standard PINNs in both accuracy and computational resources required, potentially paving the way to the application of PINNs on large, real-world problems.

Ryan Curtin, Ben Moseley, Hung Q. Ngo et al.

Conventional machine learning algorithms cannot be applied until a data matrix is available to process. When the data matrix needs to be obtained from a relational database via a feature extraction query, the computation cost can be prohibitive, as the data matrix may be (much) larger than the total input relation size. This paper introduces Rk-means, or relational k -means algorithm, for clustering relational data tuples without having to access the full data matrix. As such, we avoid having to run the expensive feature extraction query and storing its output. Our algorithm leverages the underlying structures in relational data. It involves construction of a small {\it grid coreset} of the data matrix for subsequent cluster construction. This gives a constant approximation for the k -means objective, while having asymptotic runtime improvements over standard approaches of first running the database query and then clustering. Empirical results show orders-of-magnitude speedup, and Rk-means can run faster on the database than even just computing the data matrix.

Ryan R. Curtin, Sungjin Im, Ben Moseley et al.

We design and mathematically analyze sampling-based algorithms for regularized loss minimization problems that are implementable in popular computational models for large data, in which the access to the data is restricted in some way. Our main result is that if the regularizer's effect does not become negligible as the norm of the hypothesis scales, and as the data scales, then a uniform sample of modest size is with high probability a coreset. In the case that the loss function is either logistic regression or soft-margin support vector machines, and the regularizer is one of the common recommended choices, this result implies that a uniform sample of size $O(d \sqrt{n})$ is with high probability a coreset of $n$ points in $\Re^d$. We contrast this upper bound with two lower bounds. The first lower bound shows that our analysis of uniform sampling is tight; that is, a smaller uniform sample will likely not be a core set. The second lower bound shows that in some sense uniform sampling is close to optimal, as significantly smaller core sets do not generally exist.