Chris D. Cantwell

Konstantinos Ntagiantas, Eduardo Pignatelli, Nicholas S. Peters et al.

Atrial Fibrillation (AF) is characterized by disorganised electrical activity in the atria and is known to be sustained by the presence of regions of fibrosis (scars) or functional cellular remodeling, both of which may lead to areas of slow conduction. Estimating the effective conductivity of the myocardium and identifying regions of abnormal propagation is therefore crucial for the effective treatment of AF. We hypothesise that the spatial distribution of tissue conductivity can be directly inferred from an array of concurrently acquired contact electrograms (EGMs). We generate a dataset of simulated cardiac AP propagation using randomised scar distributions and a phenomenological cardiac model and calculate contact EGMs at various positions on the field. EGMs are enriched with noise extracted from biological data acquired in the lab. A deep neural network, based on a modified U-net architecture, is trained to estimate the location of the scar and quantify conductivity of the tissue with a Jaccard index of 91%. We adapt a wavelet-based surrogate testing analysis to confirm that the inferred conductivity distribution is an accurate representation of the ground truth input to the model. We find that the root mean square error (RMSE) between the ground truth and our predictions is significantly smaller ($p_{val}<0.01$) than the RMSE between the ground truth and surrogate samples.

Mario Lino, Stathi Fotiadis, Anil A. Bharath et al.

Numerical simulators are essential tools in the study of natural fluid-systems, but their performance often limits application in practice. Recent machine-learning approaches have demonstrated their ability to accelerate spatio-temporal predictions, although, with only moderate accuracy in comparison. Here we introduce MultiScaleGNN, a novel multi-scale graph neural network model for learning to infer unsteady continuum mechanics in problems encompassing a range of length scales and complex boundary geometries. We demonstrate this method on advection problems and incompressible fluid dynamics, both fundamental phenomena in oceanic and atmospheric processes. Our results show good extrapolation to new domain geometries and parameters for long-term temporal simulations. Simulations obtained with MultiScaleGNN are between two and four orders of magnitude faster than those on which it was trained.

Susanne Claus, Christopher Cantwell, Tim Phillips

Spectral/hp element methods and an arbitrary Lagrangian-Eulerian (ALE) moving-boundary technique are used to investigate planar Newtonian extrudate swell. Newtonian extrudate swell arises when viscous liquids exit long die slits. The problem is characterised by a stress singularity at the end of the slit which is inherently difficult to capture and strongly influences the predicted swelling of the fluid. The impact of inertia (0 <Re < 100) and slip along the die wall on the free surface profile and the velocity and pressure values in the domain and around the singularity are investigated. The high order method is shown to provide high resolution of the steep pressure profile at the singularity. The swelling ratio and exit pressure loss are compared with existing results in the literature and the ability of high-order methods to capture these values using significantly fewer degrees of freedom is demonstrated.

Mario Lino, Stati Fotiadis, Anil A. Bharath et al.

Numerical simulation is an essential tool in many areas of science and engineering, but its performance often limits application in practice or when used to explore large parameter spaces. On the other hand, surrogate deep learning models, while accelerating simulations, often exhibit poor accuracy and ability to generalise. In order to improve these two factors, we introduce REMuS-GNN, a rotation-equivariant multi-scale model for simulating continuum dynamical systems encompassing a range of length scales. REMuS-GNN is designed to predict an output vector field from an input vector field on a physical domain discretised into an unstructured set of nodes. Equivariance to rotations of the domain is a desirable inductive bias that allows the network to learn the underlying physics more efficiently, leading to improved accuracy and generalisation compared with similar architectures that lack such symmetry. We demonstrate and evaluate this method on the incompressible flow around elliptical cylinders.

Stathi Fotiadis, Mario Lino, Shunlong Hu et al.

Deep neural networks have become increasingly of interest in dynamical system prediction, but out-of-distribution generalization and long-term stability still remains challenging. In this work, we treat the domain parameters of dynamical systems as factors of variation of the data generating process. By leveraging ideas from supervised disentanglement and causal factorization, we aim to separate the domain parameters from the dynamics in the latent space of generative models. In our experiments we model dynamics both in phase space and in video sequences and conduct rigorous OOD evaluations. Results indicate that disentangled VAEs adapt better to domain parameters spaces that were not present in the training data. At the same time, disentanglement can improve the long-term and out-of-distribution predictions of state-of-the-art models in video sequences.

Mario Lino, Chris Cantwell, Anil A. Bharath et al.

Continuum mechanics simulators, numerically solving one or more partial differential equations, are essential tools in many areas of science and engineering, but their performance often limits application in practice. Recent modern machine learning approaches have demonstrated their ability to accelerate spatio-temporal predictions, although, with only moderate accuracy in comparison. Here we introduce MultiScaleGNN, a novel multi-scale graph neural network model for learning to infer unsteady continuum mechanics. MultiScaleGNN represents the physical domain as an unstructured set of nodes, and it constructs one or more graphs, each of them encoding different scales of spatial resolution. Successive learnt message passing between these graphs improves the ability of GNNs to capture and forecast the system state in problems encompassing a range of length scales. Using graph representations, MultiScaleGNN can impose periodic boundary conditions as an inductive bias on the edges in the graphs, and achieve independence to the nodes' positions. We demonstrate this method on advection problems and incompressible fluid dynamics. Our results show that the proposed model can generalise from uniform advection fields to high-gradient fields on complex domains at test time and infer long-term Navier-Stokes solutions within a range of Reynolds numbers. Simulations obtained with MultiScaleGNN are between two and four orders of magnitude faster than the ones on which it was trained.

Mario Lino, Chris Cantwell, Stathi Fotiadis et al.

We investigate the performance of fully convolutional networks to simulate the motion and interaction of surface waves in open and closed complex geometries. We focus on a U-Net architecture and analyse how well it generalises to geometric configurations not seen during training. We demonstrate that a modified U-Net architecture is capable of accurately predicting the height distribution of waves on a liquid surface within curved and multi-faceted open and closed geometries, when only simple box and right-angled corner geometries were seen during training. We also consider a separate and independent 3D CNN for performing time-interpolation on the predictions produced by our U-Net. This allows generating simulations with a smaller time-step size than the one the U-Net has been trained for.

Stathi Fotiadis, Eduardo Pignatelli, Mario Lino Valencia et al.

Dynamical systems can be modelled by partial differential equations and numerical computations are used everywhere in science and engineering. In this work, we investigate the performance of recurrent and convolutional deep neural network architectures to predict the surface waves. The system is governed by the Saint-Venant equations. We improve on the long-term prediction over previous methods while keeping the inference time at a fraction of numerical simulations. We also show that convolutional networks perform at least as well as recurrent networks in this task. Finally, we assess the generalisation capability of each network by extrapolating in longer time-frames and in different physical settings.

C. Houston, B. Marchand, L. Engelbert et al.

Mathematical models of a cellular action potential in cardiac modelling have become increasingly complex, particularly in gating kinetics which control the opening and closing of individual ion channel currents. As cardiac models advance towards use in personalised medicine to inform clinical decision-making, it is critical to understand the uncertainty hidden in parameter estimates from their calibration to experimental data. This study applies approximate Bayesian computation to re-calibrate the gating kinetics of four ion channels in two existing human atrial cell models to their original datasets, providing a measure of uncertainty and indication of potential issues with selecting a single unique value given the available experimental data. Two approaches are investigated to reduce the uncertainty present: re-calibrating the models to a more complete dataset and using a less complex formulation with fewer parameters to constrain. The re-calibrated models are inserted back into the full cell model to study the overall effect on the action potential. The use of more complete datasets does not eliminate uncertainty present in parameter estimates. The less complex model, particularly for the fast sodium current, gave a better fit to experimental data alongside lower parameter uncertainty and improved computational speed.

Chon Lok Lei, Sanmitra Ghosh, Dominic G. Whittaker et al.

Uncertainty quantification (UQ) is a vital step in using mathematical models and simulations to take decisions. The field of cardiac simulation has begun to explore and adopt UQ methods to characterise uncertainty in model inputs and how that propagates through to outputs or predictions. In this perspective piece we draw attention to an important and under-addressed source of uncertainty in our predictions -- that of uncertainty in the model structure or the equations themselves. The difference between imperfect models and reality is termed model discrepancy, and we are often uncertain as to the size and consequences of this discrepancy. Here we provide two examples of the consequences of discrepancy when calibrating models at the ion channel and action potential scales. Furthermore, we attempt to account for this discrepancy when calibrating and validating an ion channel model using different methods, based on modelling the discrepancy using Gaussian processes (GPs) and autoregressive-moving-average (ARMA) models, then highlight the advantages and shortcomings of each approach. Finally, suggestions and lines of enquiry for future work are provided.

Wilhelm E. Sorteberg, Stef Garasto, Alison S. Pouplin et al.

Humans gain an implicit understanding of physical laws through observing and interacting with the world. Endowing an autonomous agent with an understanding of physical laws through experience and observation is seldom practical: we should seek alternatives. Fortunately, many of the laws of behaviour of the physical world can be derived from prior knowledge of dynamical systems, expressed through the use of partial differential equations. In this work, we suggest a neural network capable of understanding a specific physical phenomenon: wave propagation in a two-dimensional medium. We define `understanding' in this context as the ability to predict the future evolution of the spatial patterns of rendered wave amplitude from a relatively small set of initial observations. The inherent complexity of the wave equations -- together with the existence of reflections and interference -- makes the prediction problem non-trivial. A network capable of making approximate predictions also unlocks the opportunity to speed-up numerical simulations for wave propagation. To this aim, we created a novel dataset of simulated wave motion and built a predictive deep neural network comprising of three main blocks: an encoder, a propagator made by 3 LSTMs, and a decoder. Results show reasonable predictions for as long as 80 time steps into the future on a dataset not seen during training. Furthermore, the network is able to generalize to an initial condition that is qualitatively different from those seen during training.

Chris D. Cantwell, Yumnah Mohamied, Konstantinos N. Tzortzis et al.

We review some of the latest approaches to analysing cardiac electrophysiology data using machine learning and predictive modelling. Cardiac arrhythmias, particularly atrial fibrillation, are a major global healthcare challenge. Treatment is often through catheter ablation, which involves the targeted localized destruction of regions of the myocardium responsible for initiating or perpetuating the arrhythmia. Ablation targets are either anatomically defined, or identified based on their functional properties as determined through the analysis of contact intracardiac electrograms acquired with increasing spatial density by modern electroanatomic mapping systems. While numerous quantitative approaches have been investigated over the past decades for identifying these critical curative sites, few have provided a reliable and reproducible advance in success rates. Machine learning techniques, including recent deep-learning approaches, offer a potential route to gaining new insight from this wealth of highly complex spatio-temporal information that existing methods struggle to analyse. Coupled with predictive modelling, these techniques offer exciting opportunities to advance the field and produce more accurate diagnoses and robust personalised treatment. We outline some of these methods and illustrate their use in making predictions from the contact electrogram and augmenting predictive modelling tools, both by more rapidly predicting future states of the system and by inferring the parameters of these models from experimental observations.

Jeremy Cohen, Chris Cantwell, Neil Chue Hong et al.

Developing software to undertake complex, compute-intensive scientific processes requires a challenging combination of both specialist domain knowledge and software development skills to convert this knowledge into efficient code. As computational platforms become increasingly heterogeneous and newer types of platform such as Infrastructure-as-a-Service (IaaS) cloud computing become more widely accepted for HPC computations, scientists require more support from computer scientists and resource providers to develop efficient code and make optimal use of the resources available to them. As part of the libhpc stage 1 and 2 projects we are developing a framework to provide a richer means of job specification and efficient execution of complex scientific software on heterogeneous infrastructure. The use of such frameworks has implications for the sustainability of scientific software. In this paper we set out our developing understanding of these challenges based on work carried out in the libhpc project.