David A. Winkler

Eduardo Aguilar-Bejarano, Daniel Lea, Karthikeyan Sivakumar et al.

Helix is an open-source, extensible, Python-based software framework to facilitate reproducible and interpretable machine learning workflows for tabular data. It addresses the growing need for transparent experimental data analytics provenance, ensuring that the entire analytical process -- including decisions around data transformation and methodological choices -- is documented, accessible, reproducible, and comprehensible to relevant stakeholders. The platform comprises modules for standardised data preprocessing, visualisation, machine learning model training, evaluation, interpretation, results inspection, and model prediction for unseen data. To further empower researchers without formal training in data science to derive meaningful and actionable insights, Helix features a user-friendly interface that enables the design of computational experiments, inspection of outcomes, including a novel interpretation approach to machine learning decisions using linguistic terms all within an integrated environment. Released under the MIT licence, Helix is accessible via GitHub and PyPI, supporting community-driven development and promoting adherence to the FAIR principles.

Rongjun Dong, Xin Chen, Morgan R Alexander et al.

Learning to generate images with internally repeated and periodic structures poses a fundamental challenge for machine learning and computer vision models, which are typically optimised for local texture statistics and semantic realism rather than global structural consistency. This limitation is particularly pronounced in applications requiring strict control over repetition scale, spacing, and boundary coherence, such as microtopographical biomaterial surfaces. In this work, biomaterial design serves as a use case to study conditional generation of repeated patterns under weak supervision and class imbalance. We propose DF-ACBlurGAN, a structure-aware conditional generative adversarial network that explicitly reasons about long-range repetition during training. The approach integrates frequency-domain repetition scale estimation, scale-adaptive Gaussian blurring, and unit-cell reconstruction to balance sharp local features with stable global periodicity. Conditioning on experimentally derived biological response labels, the model synthesises designs aligned with target functional outcomes. Evaluation across multiple biomaterial datasets demonstrates improved repetition consistency and controllable structural variation compared to conventional generative approaches.

Divish Rengasamy, Jimiama M. Mase, Mercedes Torres Torres et al.

With the widespread use of machine learning to support decision-making, it is increasingly important to verify and understand the reasons why a particular output is produced. Although post-training feature importance approaches assist this interpretation, there is an overall lack of consensus regarding how feature importance should be quantified, making explanations of model predictions unreliable. In addition, many of these explanations depend on the specific machine learning approach employed and on the subset of data used when calculating feature importance. A possible solution to improve the reliability of explanations is to combine results from multiple feature importance quantifiers from different machine learning approaches coupled with re-sampling. Current state-of-the-art ensemble feature importance fusion uses crisp techniques to fuse results from different approaches. There is, however, significant loss of information as these approaches are not context-aware and reduce several quantifiers to a single crisp output. More importantly, their representation of 'importance' as coefficients is misleading and incomprehensible to end-users and decision makers. Here we show how the use of fuzzy data fusion methods can overcome some of the important limitations of crisp fusion methods.

Marco Fronzi, Mutaz Abu Ghazaleh, Olexandr Isayev et al.

The screening of novel materials is an important topic in the field of materials science. Although traditional computational modeling, especially first-principles approaches, is a very useful and accurate tool to predict the properties of novel materials, it still demands extensive and expensive state-of-the-art computational resources. Additionally, they can be often extremely time consuming. We describe a time and resource-efficient machine learning approach to create a large dataset of structural properties of van der Waals layered structures. In particular, we focus on the interlayer energy and the elastic constant of layered materials composed of two different 2-dimensional (2D) structures, that are important for novel solid lubricant and super-lubricant materials. We show that machine learning models can recapitulate results of computationally expansive approaches (i.e. density functional theory) with high accuracy.