We explore a "best-of-both" approach to modelling molecular properties by combining learned molecular descriptors from a graph neural network (GNN) with general-purpose descriptors and a mixed ensemble of machine learning (ML) models. We introduce a MetaModel framework to aggregate predictions from a diverse set of leading ML models. We present a featurisation scheme for combining task-specific GNN-derived features with conventional molecular descriptors. We demonstrate that our framework outperforms the cutting-edge ChemProp model on all regression datasets tested and 6 of 9 classification datasets. We further show that including the GNN features derived from ChemProp boosts the ensemble model's performance on several datasets where it otherwise would have underperformed. We conclude that to achieve optimal performance across a wide set of problems, it is vital to combine general-purpose descriptors with task-specific learned features and use a diverse set of ML models to make the predictions.

Scaling hyperparameter optimisation to very large datasets remains an open problem in the Gaussian process community. This paper focuses on iterative methods, which use linear system solvers, like conjugate gradients, alternating projections or stochastic gradient descent, to construct an estimate of the marginal likelihood gradient. We discuss three key improvements which are applicable across solvers: (i) a pathwise gradient estimator, which reduces the required number of solver iterations and amortises the computational cost of making predictions, (ii) warm starting linear system solvers with the solution from the previous step, which leads to faster solver convergence at the cost of negligible bias, (iii) early stopping linear system solvers after a limited computational budget, which synergises with warm starting, allowing solver progress to accumulate over multiple marginal likelihood steps. These techniques provide speed-ups of up to 72\times when solving to tolerance, and decrease the average residual norm by up to 7\times when stopping early.

Hyperparameter optimisation (HPO) is crucial for achieving strong performance in reinforcement learning (RL), as RL algorithms are inherently sensitive to hyperparameter settings. Probabilistic Curriculum Learning (PCL) is a curriculum learning strategy designed to improve RL performance by structuring the agent's learning process, yet effective hyperparameter tuning remains challenging and computationally demanding. In this paper, we provide an empirical analysis of hyperparameter interactions and their effects on the performance of a PCL algorithm within standard RL tasks, including point-maze navigation and DC motor control. Using the AlgOS framework integrated with Optuna's Tree-Structured Parzen Estimator (TPE), we present strategies to refine hyperparameter search spaces, enhancing optimisation efficiency. Additionally, we introduce a novel SHAP-based interpretability approach tailored specifically for analysing hyperparameter impacts, offering clear insights into how individual hyperparameters and their interactions influence RL performance. Our work contributes practical guidelines and interpretability tools that significantly improve the effectiveness and computational feasibility of hyperparameter optimisation in reinforcement learning.

In the context of global warming, even relatively cooler countries like the UK are experiencing a rise in cooling demand, particularly in southern regions such as London. This growing demand, especially during the summer months, presents significant challenges for energy management systems. Accurately predicting cooling demand in urban domestic buildings is essential for maintaining energy efficiency. This study introduces a generalised framework for developing high-resolution Long Short-Term Memory (LSTM) and Gated Recurrent Unit (GRU) networks using physical model-based summer cooling demand data. To maximise the predictive capability and generalisation ability of the models under limited data scenarios, four distinct data partitioning strategies were implemented, including the extrapolation, month-based interpolation, global interpolation, and day-based interpolation. Bayesian Optimisation (BO) was then applied to fine-tune the hyper-parameters, substantially improving the framework predictive accuracy. Results show that the day-based interpolation GRU model demonstrated the best performance due to its ability to retain both the data randomness and the time sequence continuity characteristics. This optimal model achieves a Root Mean Squared Error (RMSE) of 2.22%, a Mean Absolute Error (MAE) of 0.87%, and a coefficient of determination (R square) of 0.9386 on the test set. The generalisation ability of this framework was further evaluated by forecasting.

State-space formulations allow for Gaussian process (GP) regression with linear-in-time computational cost in spatio-temporal settings, but performance typically suffers in the presence of outliers. In this paper, we adapt and specialise the robust and conjugate GP (RCGP) framework of Altamirano et al. (2024) to the spatio-temporal setting. In doing so, we obtain an outlier-robust spatio-temporal GP with a computational cost comparable to classical spatio-temporal GPs. We also overcome the three main drawbacks of RCGPs: their unreliable performance when the prior mean is chosen poorly, their lack of reliable uncertainty quantification, and the need to carefully select a hyperparameter by hand. We study our method extensively in finance and weather forecasting applications, demonstrating that it provides a reliable approach to spatio-temporal modelling in the presence of outliers.

Timely and accurate assessment of cognitive impairment is a major unmet need in populations at risk. Alterations in speech and language can be early predictors of Alzheimer's disease and related dementias (ADRD) before clinical signs of neurodegeneration. Voice biomarkers offer a scalable and non-invasive solution for automated screening. However, the clinical applicability of machine learning (ML) remains limited by challenges in generalisability, interpretability, and access to patient data to train clinically applicable predictive models. Using DementiaBank recordings (N=291, 64% female), we evaluated ML techniques for ADRD screening and severity prediction from spoken language. We validated model generalisability with pilot data collected in-residence from older adults (N=22, 59% female). Risk stratification and linguistic feature importance analysis enhanced the interpretability and clinical utility of predictions. For ADRD classification, a Random Forest applied to lexical features achieved a mean sensitivity of 69.4% (95% confidence interval (CI) = 66.4-72.5) and specificity of 83.3% (78.0-88.7). On real-world pilot data, this model achieved a mean sensitivity of 70.0% (58.0-82.0) and specificity of 52.5% (39.3-65.7). For severity prediction using Mini-Mental State Examination (MMSE) scores, a Random Forest Regressor achieved a mean absolute MMSE error of 3.7 (3.7-3.8), with comparable performance of 3.3 (3.1-3.5) on pilot data. Linguistic features associated with higher ADRD risk included increased use of pronouns and adverbs, greater disfluency, reduced analytical thinking, lower lexical diversity and fewer words reflecting a psychological state of completion. Our interpretable predictive modelling offers a novel approach for in-home integration with conversational AI to monitor cognitive health and triage higher-risk individuals, enabling earlier detection and intervention.

To advance the circular economy (CE), it is crucial to gain insights into the evolution of public sentiments, cognitive pathways of the masses concerning circular products and digital technology, and recognise the primary concerns. To achieve this, we collected data related to the CE from diverse platforms including Twitter, Reddit, and The Guardian. This comprehensive data collection spanned across three distinct strata of the public: the general public, professionals, and official sources. Subsequently, we utilised three topic models on the collected data. Topic modelling represents a type of data-driven and machine learning approach for text mining, capable of automatically categorising a large number of documents into distinct semantic groups. Simultaneously, these groups are described by topics, and these topics can aid in understanding the semantic content of documents at a high level. However, the performance of topic modelling may vary depending on different hyperparameter values. Therefore, in this study, we proposed a framework for topic modelling with hyperparameter optimisation for CE and conducted a series of systematic experiments to ensure that topic models are set with appropriate hyperparameters and to gain insights into the correlations between the CE and public opinion based on well-established models. The results of this study indicate that concerns about sustainability and economic impact persist across all three datasets. Official sources demonstrate a higher level of engagement with the application and regulation of CE. To the best of our knowledge, this study is pioneering in investigating various levels of public opinions concerning CE through topic modelling with the exploration of hyperparameter optimisation.

YAMLE: Yet Another Machine Learning Environment is an open-source framework that facilitates rapid prototyping and experimentation with machine learning (ML) models and methods. The key motivation is to reduce repetitive work when implementing new approaches and improve reproducibility in ML research. YAMLE includes a command-line interface and integrations with popular and well-maintained PyTorch-based libraries to streamline training, hyperparameter optimisation, and logging. The ambition for YAMLE is to grow into a shared ecosystem where researchers and practitioners can quickly build on and compare existing implementations.

Graph Neural Networks (GNNs) have improved unsupervised community detection of clustered nodes due to their ability to encode the dual dimensionality of the connectivity and feature information spaces of graphs. Identifying the latent communities has many practical applications from social networks to genomics. Current benchmarks of real world performance are confusing due to the variety of decisions influencing the evaluation of GNNs at this task. To address this, we propose a framework to establish a common evaluation protocol. We motivate and justify it by demonstrating the differences with and without the protocol. The W Randomness Coefficient is a metric proposed for assessing the consistency of algorithm rankings to quantify the reliability of results under the presence of randomness. We find that by ensuring the same evaluation criteria is followed, there may be significant differences from the reported performance of methods at this task, but a more complete evaluation and comparison of methods is possible.

Adversarial robustness continues to be a major challenge for deep learning. A core issue is that robustness to one type of attack often fails to transfer to other attacks. While prior work establishes a theoretical trade-off in robustness against different $L_p$ norms, we show that there is potential for improvement against many commonly used attacks by adopting a domain generalisation approach. Concretely, we treat each type of attack as a domain, and apply the Risk Extrapolation method (REx), which promotes similar levels of robustness against all training attacks. Compared to existing methods, we obtain similar or superior worst-case adversarial robustness on attacks seen during training. Moreover, we achieve superior performance on families or tunings of attacks only encountered at test time. On ensembles of attacks, our approach improves the accuracy from 3.4% with the best existing baseline to 25.9% on MNIST, and from 16.9% to 23.5% on CIFAR10.