Beyond-accuracy: a review on diversity, serendipity, and fairness in recommender systems based on graph neural networks.

By providing personalized suggestions to users, recommender systems have become essential to numerous online platforms. Collaborative filtering, particularly graph-based approaches using Graph Neural Networks (GNNs), have demonstrated great results in terms of recommendation accuracy. However, accuracy may not always be the most important criterion for evaluating recommender systems' performance, since beyond-accuracy aspects such as recommendation diversity, serendipity, and fairness can strongly influence user engagement and satisfaction. This review paper focuses on addressing these dimensions in GNN-based recommender systems, going beyond the conventional accuracy-centric perspective. We begin by reviewing recent developments in approaches that improve not only the accuracy-diversity trade-off but also promote serendipity, and fairness in GNN-based recommender systems. We discuss different stages of model development including data preprocessing, graph construction, embedding initialization, propagation layers, embedding fusion, score computation, and training methodologies. Furthermore, we present a look into the practical difficulties encountered in assuring diversity, serendipity, and fairness, while retaining high accuracy. Finally, we discuss potential future research directions for developing more robust GNN-based recommender systems that go beyond the unidimensional perspective of focusing solely on accuracy. This review aims to provide researchers and practitioners with an in-depth understanding of the multifaceted issues that arise when designing GNN-based recommender systems, setting our work apart by offering a comprehensive exploration of beyond-accuracy dimensions.

Should We Embed in Chemistry? A Comparison of Unsupervised Transfer Learning with PCA, UMAP, and VAE on Molecular Fingerprints.

Methods for dimensionality reduction are showing significant contributions to knowledge generation in high-dimensional modeling scenarios throughout many disciplines. By achieving a lower dimensional representation (also called embedding), fewer computing resources are needed in downstream machine learning tasks, thus leading to a faster training time, lower complexity, and statistical flexibility. In this work, we investigate the utility of three prominent unsupervised embedding techniques (principal component analysis-PCA, uniform manifold approximation and projection-UMAP, and variational autoencoders-VAEs) for solving classification tasks in the domain of toxicology. To this end, we compare these embedding techniques against a set of molecular fingerprint-based models that do not utilize additional pre-preprocessing of features. Inspired by the success of transfer learning in several fields, we further study the performance of embedders when trained on an external dataset of chemical compounds. To gain a better understanding of their characteristics, we evaluate the embedders with different embedding dimensionalities, and with different sizes of the external dataset. Our findings show that the recently popularized UMAP approach can be utilized alongside known techniques such as PCA and VAE as a pre-compression technique in the toxicology domain. Nevertheless, the generative model of VAE shows an advantage in pre-compressing the data with respect to classification accuracy.

Predicting Treatment Outcomes Using Explainable Machine Learning in Children with Asthma.

Asthma in children is a heterogeneous disease manifested by various phenotypes and endotypes. The level of disease control, as well as the effectiveness of anti-inflammatory treatment, is variable and inadequate in a significant portion of patients. By applying machine learning algorithms, we aimed to predict the treatment success in a pediatric asthma cohort and to identify the key variables for understanding the underlying mechanisms. We predicted the treatment outcomes in children with mild to severe asthma (N = 365), according to changes in asthma control, lung function (FEV1 and MEF50) and FENO values after 6 months of controller medication use, using Random Forest and AdaBoost classifiers. The highest prediction power is achieved for control- and, to a lower extent, for FENO-related treatment outcomes, especially in younger children. The most predictive variables for asthma control are related to asthma severity and the total IgE, which were also predictive for FENO-based outcomes. MEF50-related treatment outcomes were better predicted than the FEV1-based response, and one of the best predictive variables for this response was hsCRP, emphasizing the involvement of the distal airways in childhood asthma. Our results suggest that asthma control- and FENO-based outcomes can be more accurately predicted using machine learning than the outcomes according to FEV1 and MEF50. This supports the symptom control-based asthma management approach and its complementary FENO-guided tool in children. T2-high asthma seemed to respond best to the anti-inflammatory treatment. The results of this study in predicting the treatment success will help to enable treatment optimization and to implement the concept of precision medicine in pediatric asthma treatment.