Machine Learning (ML) methods, particularly generative models, are effective in addressing critical problems across different domains, which includes material sciences. Examples include the design of novel molecules by combining data-driven techniques and domain knowledge to efficiently search the space of all plausible molecules and generate new and valid ones [1, 2, 3, 4]. Traditional high-throughput wet-lab experiments, physics-based simulations, and bioinformatics tools for the molecular design process heavily depend on human expertise. These processes require significant resource expenditure to propose, synthesize and test new molecules, thereby limiting the exploration space [5, 6, 7]. For example, generative models have been applied to facilitate the material discovery process by employing inverse molecular design problem. This approach transforms the conventional and slow discovery process by mapping the desired set of properties to a set of structures. The generative process is then optimized to encourage the generation of molecules with those selected properties. Countless approaches have been suggested for such tasks, most prominently VAEs with different sampling techniques [8, 9, 10]), GANs [11, 12], diffusion models [13], flow networks [14] and Transformers [15].

Anomalous pattern detection aims to identify instances where deviation from normalcy is evident, and is widely applicable across domains. Multiple anomalous detection techniques have been proposed in the state of the art. However, there is a common lack of a principled and scalable feature selection method for efficient discovery. Existing feature selection techniques are often conducted by optimizing the performance of prediction outcomes rather than its systemic deviations from the expected. In this paper, we proposed a sparsity-based automated feature selection (SAFS) framework, which encodes systemic outcome deviations via the sparsity of feature-driven odds ratios. SAFS is a model-agnostic approach with usability across different discovery techniques. SAFS achieves more than $3\times$ reduction in computation time while maintaining detection performance when validated on publicly available critical care dataset. SAFS also results in a superior performance when compared against multiple baselines for feature selection.

Analyzing the behaviour of a population in response to disease and interventions is critical to unearth variability in healthcare as well as understand sub-populations that require specialized attention, but also to assist in designing future interventions. Two aspects become very essential in such analysis namely: i) Discovery of differentiating patterns exhibited by sub-populations, and ii) Characterization of the identified subpopulations. For the discovery phase, an array of approaches in the anomalous pattern detection literature have been employed to reveal differentiating patterns, especially to identify anomalous subgroups. However, these techniques are limited to describing the anomalous subgroups and offer little in form of insightful characterization, thereby limiting interpretability and understanding of these data-driven techniques in clinical practices. In this work, we propose an analysis of differentiated output (rather than discovery) and quantify anomalousness similarly to the counter-factual setting. To this end we design an approach to perform post-discovery analysis of anomalous subsets, in which we initially identify the most important features on the anomalousness of the subsets, then by perturbation, the approach seeks to identify the least number of changes necessary to lose anomalousness. Our approach is presented and the evaluation results on the 2019 MarketScan Commercial Claims and Medicare data, show that extra insights can be obtained by extrapolated examination of the identified subgroups.

An automated feature selection pipeline was developed using several state-of-the-art feature selection techniques to select optimal features for Differentiating Patterns of Care (DPOC). The pipeline included three types of feature selection techniques; Filters, Wrappers and Embedded methods to select the top K features. Five different datasets with binary dependent variables were used and their different top K optimal features selected. The selected features were tested in the existing multi-dimensional subset scanning (MDSS) where the most anomalous subpopulations, most anomalous subsets, propensity scores, and effect of measures were recorded to test their performance. This performance was compared with four similar metrics gained after using all covariates in the dataset in the MDSS pipeline. We found out that despite the different feature selection techniques used, the data distribution is key to note when determining the technique to use.