This paper explores the problem of building ML systems that failloudly, investigating methods for detecting dataset shift, identifying exemplarsthat most typify the shift, and quantifying shift malignancy. We focus on severaldatasets and various perturbations to both covariates and label distributions withvarying magnitudes and fractions of data affected. Interestingly, we show thatacross the dataset shifts that we explore, a two-sample-testing-based approach,using pre-trained classifiers for dimensionality reduction, performs best.

Due to the intrinsic complexity of high-dimensional (HD) data, dimensionality reduction (DR) techniques cannot preserve all the structural characteristics of the original data. Therefore, DR techniques focus on preserving either local neighborhood structures (local techniques) or global structures such as pairwise distances between points (global techniques). However, both approaches can mislead analysts to erroneous conclusions about the overall arrangement of manifolds in HD data. For example, local techniques may exaggerate the compactness of individual manifolds, while global techniques may fail to separate clusters that are well-separated in the original space. In this research, we provide a deeper insight into Uniform Manifold Approximation with Two-phase Optimization (UMATO), a DR technique that addresses this problem by effectively capturing local and global structures. UMATO achieves this by dividing the optimization process of UMAP into two phases. In the first phase, it constructs a skeletal layout using representative points, and in the second phase, it projects the remaining points while preserving the regional characteristics. Quantitative experiments validate that UMATO outperforms widely used DR techniques, including UMAP, in terms of global structure preservation, with a slight loss in local structure. We also confirm that UMATO outperforms baseline techniques in terms of scalability and stability against initialization and subsampling, making it more effective for reliable HD data analysis. Finally, we present a case study and a qualitative demonstration that highlight UMATO's effectiveness in generating faithful projections, enhancing the overall reliability of visual analytics using DR.

Complex, high-dimensional data is ubiquitous across many scientific disciplines, including machine learning, biology, and the social sciences. One of the primary methods of visualizing these datasets is with two-dimensional scatter plots that visually capture some properties of the data. Because visually determining the accuracy of these plots is challenging, researchers often use quality metrics to measure the projection's accuracy and faithfulness to the original data. One of the most commonly employed metrics, normalized stress, is sensitive to uniform scaling (stretching, shrinking) of the projection, despite this act not meaningfully changing anything about the projection. Another quality metric, the Kullback--Leibler (KL) divergence used in the popular t-Distributed Stochastic Neighbor Embedding (t-SNE) technique, is also susceptible to this scale sensitivity. We investigate the effect of scaling on stress and KL divergence analytically and empirically by showing just how much the values change and how this affects dimension reduction technique evaluations. We introduce a simple technique to make both metrics scale-invariant and show that it accurately captures expected behavior on a small benchmark.

We might hope that when faced with unexpected inputs, well-designed software systems would fire off warnings. Machine learning (ML) systems, however, which depend strongly on properties of their inputs (e.g. the i.i.d.

Misuses of t-SNE and UMAP in visual analytics have become increasingly common. For example, although t-SNE and UMAP projections often do not faithfully reflect the original distances between clusters, practitioners frequently use them to investigate inter-cluster relationships. We investigate why this misuse occurs, and discuss methods to prevent it. To that end, we first review 136 papers to verify the prevalence of the misuse. We then interview researchers who have used dimensionality reduction (DR) to understand why such misuse occurs. Finally, we interview DR experts to examine why previous efforts failed to address the misuse. We find that the misuse of t-SNE and UMAP stems primarily from limited DR literacy among practitioners, and that existing attempts to address this issue have been ineffective. Based on these insights, we discuss potential paths forward, including the controversial but pragmatic option of automating the selection of optimal DR projections to prevent misleading analyses.

Dimensionality Reduction (DR) is widely used for visualizing high-dimensional data, often with the goal of revealing expected cluster structure. However, such a structure may not always appear in the projections. Existing DR quality metrics assess projection reliability (to some extent) or cluster structure quality, but do not explain why expected structures are missing. Visual Analytics solutions can help, but are often time-consuming due to the large hyperparameter space. This paper addresses this problem by leveraging a recent framework that divides the DR process into two phases: a relationship phase, where similarity relationships are modeled, and a mapping phase, where the data is projected accordingly. We introduce two supervised metrics, precision and recall, to evaluate the relationship phase. These metrics quantify how well the modeled relationships align with an expected cluster structure based on some set of labels representing this structure. We illustrate their application using t-SNE and UMAP, and validate the approach through various usage scenarios. Our approach can guide hyperparameter tuning, uncover projection artifacts, and determine if the expected structure is captured in the relationships, making the DR process faster and more reliable.

To get a finer assessment of the individual impacts of each sub-term of ClassNeRV stress (Equation 3), we perform an ablation study.

DR may be supervised by taking advantage of class information.