Lachlan Mason

Viktor Zobernig, Richard A. Saldanha, Jinke He et al.

The RangL project hosted by The Alan Turing Institute aims to encourage the wider uptake of reinforcement learning by supporting competitions relating to real-world dynamic decision problems. This article describes the reusable code repository developed by the RangL team and deployed for the 2022 Pathways to Net Zero Challenge, supported by the UK Net Zero Technology Centre. The winning solutions to this particular Challenge seek to optimize the UK's energy transition policy to net zero carbon emissions by 2050. The RangL repository includes an OpenAI Gym reinforcement learning environment and code that supports both submission to, and evaluation in, a remote instance of the open source EvalAI platform as well as all winning learning agent strategies. The repository is an illustrative example of RangL's capability to provide a reusable structure for future challenges.

Themistoklis Botsas, Lachlan R. Mason, Omar K. Matar et al.

In our previous work, we introduced the rule-based Bayesian Regression, a methodology that leverages two concepts: (i) Bayesian inference, for the general framework and uncertainty quantification and (ii) rule-based systems for the incorporation of expert knowledge and intuition. The resulting method creates a penalty equivalent to a common Bayesian prior, but it also includes information that typically would not be available within a standard Bayesian context. In this work, we extend the aforementioned methodology with grammatical evolution, a symbolic genetic programming technique that we utilise for automating the rules' derivation. Our motivation is that grammatical evolution can potentially detect patterns from the data with valuable information, equivalent to that of expert knowledge. We illustrate the use of the rule-based Evolutionary Bayesian learning technique by applying it to synthetic as well as real data, and examine the results in terms of point predictions and associated uncertainty.

Indranil Pan, Lachlan Mason, Omar Matar

Recent advances in machine learning, coupled with low-cost computation, availability of cheap streaming sensors, data storage and cloud technologies, has led to widespread multi-disciplinary research activity with significant interest and investment from commercial stakeholders. Mechanistic models, based on physical equations, and purely data-driven statistical approaches represent two ends of the modelling spectrum. New hybrid, data-centric engineering approaches, leveraging the best of both worlds and integrating both simulations and data, are emerging as a powerful tool with a transformative impact on the physical disciplines. We review the key research trends and application scenarios in the emerging field of integrating simulations, machine learning, and statistics. We highlight the opportunities that such an integrated vision can unlock and outline the key challenges holding back its realisation. We also discuss the bottlenecks in the translational aspects of the field and the long-term upskilling requirements of the existing workforce and future university graduates.

Themistoklis Botsas, Lachlan R. Mason, Indranil Pan

We introduce a novel rule-based approach for handling regression problems. The new methodology carries elements from two frameworks: (i) it provides information about the uncertainty of the parameters of interest using Bayesian inference, and (ii) it allows the incorporation of expert knowledge through rule-based systems. The blending of those two different frameworks can be particularly beneficial for various domains (e.g. engineering), where, even though the significance of uncertainty quantification motivates a Bayesian approach, there is no simple way to incorporate researcher intuition into the model. We validate our models by applying them to synthetic applications: a simple linear regression problem and two more complex structures based on partial differential equations. Finally, we review the advantages of our methodology, which include the simplicity of the implementation, the uncertainty reduction due to the added information and, in some occasions, the derivation of better point predictions, and we address limitations, mainly from the computational complexity perspective, such as the difficulty in choosing an appropriate algorithm and the added computational burden.

Romit Maulik, Themistoklis Botsas, Nesar Ramachandra et al.

Non-intrusive reduced-order models (ROMs) have recently generated considerable interest for constructing computationally efficient counterparts of nonlinear dynamical systems emerging from various domain sciences. They provide a low-dimensional emulation framework for systems that may be intrinsically high-dimensional. This is accomplished by utilizing a construction algorithm that is purely data-driven. It is no surprise, therefore, that the algorithmic advances of machine learning have led to non-intrusive ROMs with greater accuracy and computational gains. However, in bypassing the utilization of an equation-based evolution, it is often seen that the interpretability of the ROM framework suffers. This becomes more problematic when black-box deep learning methods are used which are notorious for lacking robustness outside the physical regime of the observed data. In this article, we propose the use of a novel latent-space interpolation algorithm based on Gaussian process regression. Notably, this reduced-order evolution of the system is parameterized by control parameters to allow for interpolation in space. The use of this procedure also allows for a continuous interpretation of time which allows for temporal interpolation. The latter aspect provides information, with quantified uncertainty, about full-state evolution at a finer resolution than that utilized for training the ROMs. We assess the viability of this algorithm for an advection-dominated system given by the inviscid shallow water equations.

Pavan Inguva, Lachlan Mason, Indranil Pan et al.

Multi-component polymer systems are of interest in organic photovoltaic and drug delivery applications, among others where diverse morphologies influence performance. An improved understanding of morphology classification, driven by composition-informed prediction tools, will aid polymer engineering practice. We use a modified Cahn-Hilliard model to simulate polymer precipitation. Such physics-based models require high-performance computations that prevent rapid prototyping and iteration in engineering settings. To reduce the required computational costs, we apply machine learning techniques for clustering and consequent prediction of the simulated polymer blend images in conjunction with simulations. Integrating ML and simulations in such a manner reduces the number of simulations needed to map out the morphology of polymer blends as a function of input parameters and also generates a data set which can be used by others to this end. We explore dimensionality reduction, via principal component analysis and autoencoder techniques, and analyse the resulting morphology clusters. Supervised machine learning using Gaussian process classification was subsequently used to predict morphology clusters according to species molar fraction and interaction parameter inputs. Manual pattern clustering yielded the best results, but machine learning techniques were able to predict the morphology of polymer blends with $\geq$ 90 $\%$ accuracy.