Clustering algorithms rely on complex optimisation processes that may be difficult to comprehend, especially for individuals who lack technical expertise. While many explainable artificial intelligence techniques exist for supervised machine learning, unsupervised learning -- and clustering in particular -- has been largely neglected. To complicate matters further, the notion of a ``true'' cluster is inherently challenging to define. These facets of unsupervised learning and its explainability make it difficult to foster trust in such methods and curtail their adoption. To address these challenges, we propose a new, model-agnostic technique for explaining clustering algorithms with counterfactual statements. Our approach relies on a novel soft-scoring method that captures the spatial information utilised by clustering models. It builds upon a state-of-the-art Bayesian counterfactual generator for supervised learning to deliver high-quality explanations. We evaluate its performance on five datasets and two clustering algorithms, and demonstrate that introducing soft scores to guide counterfactual search significantly improves the results.

The United Nations 2030 Agenda for Sustainable Development outlines 17 goals to address global challenges. However, progress has been slower than expected and, consequently, there is a need to investigate the reasons behind this fact. In this study, we used a novel data-driven methodology to analyze data from 107 countries (2000$-$2022) using unsupervised machine learning techniques. Our analysis reveals strong positive and negative correlations between certain SDGs. The findings show that progress toward the SDGs is heavily influenced by geographical, cultural and socioeconomic factors, with no country on track to achieve all goals by 2030. This highlights the need for a region specific, systemic approach to sustainable development that acknowledges the complex interdependencies of the goals and the diverse capacities of nations. Our approach provides a robust framework for developing efficient and data-informed strategies, to promote cooperative and targeted initiatives for sustainable progress.

Autism Spectrum Disorder (ASD) significantly affects the social and communication abilities of children, and eye-tracking is commonly used as a diagnostic tool by identifying associated atypical gaze patterns. Traditional methods demand manual identification of Areas of Interest in gaze patterns, lowering the performance of gaze behavior analysis in ASD subjects. To tackle this limitation, we propose a novel method to automatically analyze gaze behaviors in ASD children with superior accuracy. To be specific, we first apply and optimize seven clustering algorithms to automatically group gaze points to compare ASD subjects with typically developing peers. Subsequently, we extract 63 significant features to fully describe the patterns. These features can describe correlations between ASD diagnosis and gaze patterns. Lastly, using these features as prior knowledge, we train multiple predictive machine learning models to predict and diagnose ASD based on their gaze behaviors. To evaluate our method, we apply our method to three ASD datasets. The experimental and visualization results demonstrate the improvements of clustering algorithms in the analysis of unique gaze patterns in ASD children. Additionally, these predictive machine learning models achieved state-of-the-art prediction performance ($81\%$ AUC) in the field of automatically constructed gaze point features for ASD diagnosis. Our code is available at \url{https://github.com/username/projectname}.

This paper introduces a novel family of outlier detection algorithms based on Cluster Catch Digraphs (CCDs), specifically tailored to address the challenges of high dimensionality and varying cluster shapes, which deteriorate the performance of most traditional outlier detection methods. We propose the Uniformity-Based CCD with Mutual Catch Graph (U-MCCD), the Uniformity- and Neighbor-Based CCD with Mutual Catch Graph (UN-MCCD), and their shape-adaptive variants (SU-MCCD and SUN-MCCD), which are designed to detect outliers in data sets with arbitrary cluster shapes and high dimensions. We present the advantages and shortcomings of these algorithms and provide the motivation or need to define each particular algorithm. Through comprehensive Monte Carlo simulations, we assess their performance and demonstrate the robustness and effectiveness of our algorithms across various settings and contamination levels. We also illustrate the use of our algorithms on various real-life data sets. The U-MCCD algorithm efficiently identifies outliers while maintaining high true negative rates, and the SU-MCCD algorithm shows substantial improvement in handling non-uniform clusters. Additionally, the UN-MCCD and SUN-MCCD algorithms address the limitations of existing methods in high-dimensional spaces by utilizing Nearest Neighbor Distances (NND) for clustering and outlier detection. Our results indicate that these novel algorithms offer substantial advancements in the accuracy and adaptability of outlier detection, providing a valuable tool for various real-world applications. Keyword: Outlier detection, Graph-based clustering, Cluster catch digraphs, $k$-nearest-neighborhood, Mutual catch graphs, Nearest neighbor distance.

Relative representations are an established approach to zero-shot model stitching, consisting of a non-trainable transformation of the latent space of a deep neural network. Based on insights of topological and geometric nature, we propose two improvements to relative representations. First, we introduce a normalization procedure in the relative transformation, resulting in invariance to non-isotropic rescalings and permutations. The latter coincides with the symmetries in parameter space induced by common activation functions. Second, we propose to deploy topological densification when fine-tuning relative representations, a topological regularization loss encouraging clustering within classes. We provide an empirical investigation on a natural language task, where both the proposed variations yield improved performance on zero-shot model stitching.

Finetuning large language models on instruction data is crucial for enhancing pre-trained knowledge and improving instruction-following capabilities. As instruction datasets proliferate, selecting optimal data for effective training becomes increasingly important. This work addresses the question: How can we determine the optimal subset of data for effective training? While existing research often emphasizes local criteria like instance quality for subset selection, we argue that a global approach focused on data diversity is more critical. Our method employs k-means clustering to ensure the selected subset effectively represents the full dataset. We propose an iterative refinement method inspired by active learning techniques to resample instances from clusters, reassessing each cluster's importance and sampling weight in every training iteration. This approach reduces the effect of outliers and automatically filters out clusters containing low-quality data. Through extensive evaluation across natural language reasoning, general world knowledge, code and math reasoning tasks, and by fine-tuning models from various families, we observe consistent improvements, achieving a 7% increase over random selection and a 3.8% improvement over state-of-the-art sampling methods. Our work highlights the significance of diversity-first sampling when finetuning LLMs to enhance performance across a broad array of evaluation tasks. Our code is available at https://github.com/for-ai/iterative-data-selection.

Spectral clustering has proven effective in grouping speech representations for speaker diarization tasks, although post-processing the affinity matrix remains difficult due to the need for careful tuning before constructing the Laplacian. In this study, we present a novel pruning algorithm to create a sparse affinity matrix called \emph{spectral clustering on p-neighborhood retained affinity matrix} (SC-pNA). Our method improves on node-specific fixed neighbor selection by allowing a variable number of neighbors, eliminating the need for external tuning data as the pruning parameters are derived directly from the affinity matrix. SC-pNA does so by identifying two clusters in every row of the initial affinity matrix, and retains only the top $p\%$ similarity scores from the cluster containing larger similarities. Spectral clustering is performed subsequently, with the number of clusters determined as the maximum eigengap. Experimental results on the challenging DIHARD-III dataset highlight the superiority of SC-pNA, which is also computationally more efficient than existing auto-tuning approaches.

Per- and polyfluoroalkyl substances (PFAS) are persistent environmental pollutants with known toxicity and bioaccumulation issues. Their widespread industrial use and resistance to degradation have led to global environmental contamination and significant health concerns. While a minority of PFAS have been extensively studied, the toxicity of many PFAS remains poorly understood due to limited direct toxicological data. This study advances the predictive modeling of PFAS toxicity by combining semi-supervised graph convolutional networks (GCNs) with molecular descriptors and fingerprints. We propose a novel approach to enhance the prediction of PFAS binding affinities by isolating molecular fingerprints to construct graphs where then descriptors are set as the node features. This approach specifically captures the structural, physicochemical, and topological features of PFAS without overfitting due to an abundance of features. Unsupervised clustering then identifies representative compounds for detailed binding studies. Our results provide a more accurate ability to estimate PFAS hepatotoxicity to provide guidance in chemical discovery of new PFAS and the development of new safety regulations.

This work introduces a framework to diagnose the strengths and shortcomings of Autonomous Vehicle (AV) collision avoidance technology with synthetic yet realistic potential collision scenarios adapted from real-world, collision-free data. Our framework generates counterfactual collisions with diverse crash properties, e.g., crash angle and velocity, between an adversary and a target vehicle by adding perturbations to the adversary's predicted trajectory from a learned AV behavior model. Our main contribution is to ground these adversarial perturbations in realistic behavior as defined through the lens of data-alignment in the behavior model's parameter space. Then, we cluster these synthetic counterfactuals to identify plausible and representative collision scenarios to form the basis of a test suite for downstream AV system evaluation. We demonstrate our framework using two state-of-the-art behavior prediction models as sources of realistic adversarial perturbations, and show that our scenario clustering evokes interpretable failure modes from a baseline AV policy under evaluation.

In the era of big data, ensuring the quality of datasets has become increasingly crucial across various domains. We propose a comprehensive framework designed to automatically assess and rectify data quality issues in any given dataset, regardless of its specific content, focusing on both textual and numerical data. Our primary objective is to address three fundamental types of defects: absence, redundancy, and incoherence. At the heart of our approach lies a rigorous demand for both explainability and interpretability, ensuring that the rationale behind the identification and correction of data anomalies is transparent and understandable. To achieve this, we adopt a hybrid approach that integrates statistical methods with machine learning algorithms. Indeed, by leveraging statistical techniques alongside machine learning, we strike a balance between accuracy and explainability, enabling users to trust and comprehend the assessment process. Acknowledging the challenges associated with automating the data quality assessment process, particularly in terms of time efficiency and accuracy, we adopt a pragmatic strategy, employing resource-intensive algorithms only when necessary, while favoring simpler, more efficient solutions whenever possible. Through a practical analysis conducted on a publicly provided dataset, we illustrate the challenges that arise when trying to enhance data quality while keeping explainability. We demonstrate the effectiveness of our approach in detecting and rectifying missing values, duplicates and typographical errors as well as the challenges remaining to be addressed to achieve similar accuracy on statistical outliers and logic errors under the constraints set in our work.