Leman Akoglu

Tianyang Zhou, Wenbo Chen, Pierre Jinghong Liang et al.

LLMs have advanced text classification, yet existing paradigms face a trade-off: supervised (label only) fine-tuning is scalable but offers limited reasoning on complex text and lacks broader model transparency, while discrete prompt optimization offers human-readable instructions but struggles with performance and scalability. We introduce eXTC (eXplainable Text Classifier) with three progressive stages: (1) learning a Standard Operating Procedure (SOP, or rulebook) in natural language via a new Structured Prompt Optimization algorithm; (2) SOP-grounded reasoning distillation from a large teacher LLM into a compact LM; and (3) expanding reasoning capabilities beyond the initial SOP via reinforcement learning. This design enables eXTC to provide (i) fast inference via a compact LM, with (ii) inference-time local reasoning traces, alongside a global, modular explanation of its learned domain rules, while (iii) significantly outperforming existing paradigms across diverse benchmarks in both classification performance and explanation quality, with stage-by-stage gains.

Lingxiao Zhao, Louis Härtel, Neil Shah et al.

Message passing neural networks (MPNNs) have become a dominant flavor of graph neural networks (GNNs) in recent years. Yet, MPNNs come with notable limitations; namely, they are at most as powerful as the 1-dimensional Weisfeiler-Leman (1-WL) test in distinguishing graphs in a graph isomorphism testing frame-work. To this end, researchers have drawn inspiration from the k-WL hierarchy to develop more expressive GNNs. However, current k-WL-equivalent GNNs are not practical for even small values of k, as k-WL becomes combinatorially more complex as k grows. At the same time, several works have found great empirical success in graph learning tasks without highly expressive models, implying that chasing expressiveness with a coarse-grained ruler of expressivity like k-WL is often unneeded in practical tasks. To truly understand the expressiveness-complexity tradeoff, one desires a more fine-grained ruler, which can more gradually increase expressiveness. Our work puts forth such a proposal: Namely, we first propose the (k, c)(<=)-SETWL hierarchy with greatly reduced complexity from k-WL, achieved by moving from k-tuples of nodes to sets with <=k nodes defined over <=c connected components in the induced original graph. We show favorable theoretical results for this model in relation to k-WL, and concretize it via (k, c)(<=)-SETGNN, which is as expressive as (k, c)(<=)-SETWL. Our model is practical and progressively-expressive, increasing in power with k and c. We demonstrate effectiveness on several benchmark datasets, achieving several state-of-the-art results with runtime and memory usage applicable to practical graphs. We open source our implementation at https://github.com/LingxiaoShawn/KCSetGNN.

Jaemin Yoo, Lingxiao Zhao, Leman Akoglu

Self-supervised learning (SSL) has emerged as a promising paradigm that presents supervisory signals to real-world problems, bypassing the extensive cost of manual labeling. Consequently, self-supervised anomaly detection (SSAD) has seen a recent surge of interest, since SSL is especially attractive for unsupervised tasks. However, recent works have reported that the choice of a data augmentation function has significant impact on the accuracy of SSAD, posing augmentation search as an essential but nontrivial problem due to lack of labeled validation data. In this paper, we introduce ST-SSAD, the first unsupervised approach to end-to-end augmentation tuning for SSAD. To this end, our work presents two key contributions. The first is a new unsupervised validation loss that quantifies the alignment between augmented training data and unlabeled validation data. The second is new differentiable augmentation functions, allowing data augmentation hyperparameter(s) to be tuned in an end-to-end manner. Experiments on two testbeds with semantic class anomalies and subtle industrial defects show that ST-SSAD gives significant performance gains over existing works. All our code and testbeds are available at https://github.com/jaeminyoo/ST-SSAD.

Yuchen Shen, Haomin Wen, Leman Akoglu

Outlier detection (OD) has a vast literature as it finds numerous real-world applications. Being an unsupervised task, model selection is a key bottleneck for OD without label supervision. Despite a long list of available OD algorithms with tunable hyperparameters, the lack of systematic approaches for unsupervised algorithm and hyperparameter selection limits their effective use in practice. In this paper, we present FoMo-0D, a pre-trained Foundation Model for zero/0-shot OD on tabular data, which bypasses the hurdle of model selection altogether. Having been pre-trained on synthetic data, FoMo-0D can directly predict the (outlier/inlier) label of test samples without parameter fine-tuning -- requiring no labeled data, and no additional training or hyperparameter tuning when given a new task. Extensive experiments on 57 real-world datasets against 26 baselines show that FoMo-0D is highly competitive; outperforming the majority of the baselines with no statistically significant difference from the 2nd best method. Further, FoMo-0D is efficient in inference time requiring only 7.7 ms per sample on average, with at least 7x speed-up compared to previous methods. To facilitate future research, our implementations for data synthesis and pre-training as well as model checkpoints are openly available at https://github.com/A-Chicharito-S/FoMo-0D.

Xueying Ding, Simon Klüttermann, Haomin Wen et al.

Quality benchmarks are essential for fairly and accurately tracking scientific progress and enabling practitioners to make informed methodological choices. Outlier detection (OD) on tabular data underpins numerous real-world applications, yet existing OD benchmarks remain limited. The prominent OD benchmark AdBench is the de facto standard in the literature, yet comprises only 57 datasets. In addition to other shortcomings discussed in this work, its small scale severely restricts diversity and statistical power. We introduce MacrOData, a large-scale benchmark suite for tabular OD comprising three carefully curated components: OddBench, with 790 datasets containing real-world semantic anomalies; OvrBench, with 856 datasets featuring real-world statistical outliers; and SynBench, with 800 synthetically generated datasets spanning diverse data priors and outlier archetypes. Owing to its scale and diversity, MacrOData enables comprehensive and statistically robust evaluation of tabular OD methods. Our benchmarks further satisfy several key desiderata: We provide standardized train/test splits for all datasets, public/private benchmark partitions with held-out test labels for the latter reserved toward an online leaderboard, and annotate our datasets with semantic metadata. We conduct extensive experiments across all benchmarks, evaluating a broad range of OD methods comprising classical, deep, and foundation models, over diverse hyperparameter configurations. We report detailed empirical findings, practical guidelines, as well as individual performances as references for future research. All benchmarks containing 2,446 datasets combined are open-sourced, along with a publicly accessible leaderboard hosted at https://huggingface.co/MacrOData-CMU.

Yue Zhao, Sean Zhang, Leman Akoglu

Today there exists no shortage of outlier detection algorithms in the literature, yet the complementary and critical problem of unsupervised outlier model selection (UOMS) is vastly understudied. In this work we propose ELECT, a new approach to select an effective candidate model, i.e. an outlier detection algorithm and its hyperparameter(s), to employ on a new dataset without any labels. At its core, ELECT is based on meta-learning; transferring prior knowledge (e.g. model performance) on historical datasets that are similar to the new one to facilitate UOMS. Uniquely, it employs a dataset similarity measure that is performance-based, which is more direct and goal-driven than other measures used in the past. ELECT adaptively searches for similar historical datasets, as such, it can serve an output on-demand, being able to accommodate varying time budgets. Extensive experiments show that ELECT significantly outperforms a wide range of basic UOMS baselines, including no model selection (always using the same popular model such as iForest) as well as more recent selection strategies based on meta-features.

Xueying Ding, Lingxiao Zhao, Leman Akoglu

Outlier detection (OD) literature exhibits numerous algorithms as it applies to diverse domains. However, given a new detection task, it is unclear how to choose an algorithm to use, nor how to set its hyperparameter(s) (HPs) in unsupervised settings. HP tuning is an ever-growing problem with the arrival of many new detectors based on deep learning, which usually come with a long list of HPs. Surprisingly, the issue of model selection in the outlier mining literature has been "the elephant in the room"; a significant factor in unlocking the utmost potential of deep methods, yet little said or done to systematically tackle the issue. In the first part of this paper, we conduct the first large-scale analysis on the HP sensitivity of deep OD methods, and through more than 35,000 trained models, quantitatively demonstrate that model selection is inevitable. Next, we design a HP-robust and scalable deep hyper-ensemble model called ROBOD that assembles models with varying HP configurations, bypassing the choice paralysis. Importantly, we introduce novel strategies to speed up ensemble training, such as parameter sharing, batch/simultaneous training, and data subsampling, that allow us to train fewer models with fewer parameters. Extensive experiments on both image and tabular datasets show that ROBOD achieves and retains robust, state-of-the-art detection performance as compared to its modern counterparts, while taking only $2$-$10$\% of the time by the naive hyper-ensemble with independent training.

Lingxiao Zhao, Saurabh Sawlani, Arvind Srinivasan et al.

Graph-based anomaly detection finds numerous applications in the real-world. Thus, there exists extensive literature on the topic that has recently shifted toward deep detection models due to advances in deep learning and graph neural networks (GNNs). A vast majority of prior work focuses on detecting node/edge/subgraph anomalies within a single graph, with much less work on graph-level anomaly detection in a graph database. This work aims to fill two gaps in the literature: We (1) design GLAM, an end-to-end graph-level anomaly detection model based on GNNs, and (2) focus on unsupervised model selection, which is notoriously hard due to lack of any labels, yet especially critical for deep NN based models with a long list of hyper-parameters. Further, we propose a new pooling strategy for graph-level embedding, called MMD-pooling, that is geared toward detecting distribution anomalies which has not been considered before. Through extensive experiments on 15 real-world datasets, we show that (i) GLAM outperforms node-level and two-stage (i.e. not end-to-end) baselines, and (ii) model selection picks a significantly more effective model than expectation (i.e. average) -- without using any labels -- among candidates with otherwise large variation in performance.

Jaemin Yoo, Tiancheng Zhao, Leman Akoglu

Self-supervised learning (SSL) has emerged as a promising alternative to create supervisory signals to real-world problems, avoiding the extensive cost of manual labeling. SSL is particularly attractive for unsupervised tasks such as anomaly detection (AD), where labeled anomalies are rare or often nonexistent. A large catalog of augmentation functions has been used for SSL-based AD (SSAD) on image data, and recent works have reported that the type of augmentation has a significant impact on accuracy. Motivated by those, this work sets out to put image-based SSAD under a larger lens and investigate the role of data augmentation in SSAD. Through extensive experiments on 3 different detector models and across 420 AD tasks, we provide comprehensive numerical and visual evidences that the alignment between data augmentation and anomaly-generating mechanism is the key to the success of SSAD, and in the lack thereof, SSL may even impair accuracy. To the best of our knowledge, this is the first meta-analysis on the role of data augmentation in SSAD.

Xueying Ding, Yue Zhao, Leman Akoglu

Outlier detection (OD) finds many applications with a rich literature of numerous techniques. Deep neural network based OD (DOD) has seen a recent surge of attention thanks to the many advances in deep learning. In this paper, we consider a critical-yet-understudied challenge with unsupervised DOD, that is, effective hyperparameter (HP) tuning/model selection. While several prior work report the sensitivity of OD models to HPs, it becomes ever so critical for the modern DOD models that exhibit a long list of HPs. We introduce HYPER for tuning DOD models, tackling two fundamental challenges: (1) validation without supervision (due to lack of labeled anomalies), and (2) efficient search of the HP/model space (due to exponential growth in the number of HPs). A key idea is to design and train a novel hypernetwork (HN) that maps HPs onto optimal weights of the main DOD model. In turn, HYPER capitalizes on a single HN that can dynamically generate weights for many DOD models (corresponding to varying HPs), which offers significant speed-up. In addition, it employs meta-learning on historical OD tasks with labels to train a proxy validation function, likewise trained with our proposed HN efficiently. Extensive experiments on 35 OD tasks show that HYPER achieves high performance against 8 baselines with significant efficiency gains.

Jaemin Yoo, Yue Zhao, Lingxiao Zhao et al.

Self-supervised learning (SSL) has proven effective in solving various problems by generating internal supervisory signals. Unsupervised anomaly detection, which faces the high cost of obtaining true labels, is an area that can greatly benefit from SSL. However, recent literature suggests that tuning the hyperparameters (HP) of data augmentation functions is crucial to the success of SSL-based anomaly detection (SSAD), yet a systematic method for doing so remains unknown. In this work, we propose DSV (Discordance and Separability Validation), an unsupervised validation loss to select high-performing detection models with effective augmentation HPs. DSV captures the alignment between an augmentation function and the anomaly-generating mechanism with surrogate losses, which approximate the discordance and separability of test data, respectively. As a result, the evaluation via DSV leads to selecting an effective SSAD model exhibiting better alignment, which results in high detection accuracy. We theoretically derive the degree of approximation conducted by the surrogate losses and empirically show that DSV outperforms a wide range of baselines on 21 real-world tasks.

Shuli Jiang, Robson Leonardo Ferreira Cordeiro, Leman Akoglu

How can we detect outliers, both scattered and clustered, and also explicitly assign them to respective micro-clusters, without knowing apriori how many micro-clusters exist? How can we perform both tasks in-house, i.e., without any post-hoc processing, so that both detection and assignment can benefit simultaneously from each other? Presenting outliers in separate micro-clusters is informative to analysts in many real-world applications. However, a naïve solution based on post-hoc clustering of the outliers detected by any existing method suffers from two main drawbacks: (a) appropriate hyperparameter values are commonly unknown for clustering, and most algorithms struggle with clusters of varying shapes and densities; (b) detection and assignment cannot benefit from one another. In this paper, we propose D.MCA to $\underline{D}$etect outliers with explicit $\underline{M}$icro-$\underline{C}$luster $\underline{A}$ssignment. Our method performs both detection and assignment iteratively, and in-house, by using a novel strategy that prunes entire micro-clusters out of the training set to improve the performance of the detection. It also benefits from a novel strategy that avoids clustered outliers to mask each other, which is a well-known problem in the literature. Also, D.MCA is designed to be robust to a critical hyperparameter by employing a hyperensemble "warm up" phase. Experiments performed on 16 real-world and synthetic datasets demonstrate that D.MCA outperforms 8 state-of-the-art competitors, especially on the explicit outlier micro-cluster assignment task.

Shubhranshu Shekhar, Jetson Leder-Luis, Leman Akoglu

The US federal government spends more than a trillion dollars per year on health care, largely provided by private third parties and reimbursed by the government. A major concern in this system is overbilling, waste and fraud by providers, who face incentives to misreport on their claims in order to receive higher payments. In this paper, we develop novel machine learning tools to identify providers that overbill Medicare, the US federal health insurance program for elderly adults and the disabled. Using large-scale Medicare claims data, we identify patterns consistent with fraud or overbilling among inpatient hospitalizations. Our proposed approach for Medicare fraud detection is fully unsupervised, not relying on any labeled training data, and is explainable to end users, providing reasoning and interpretable insights into the potentially suspicious behavior of the flagged providers. Data from the Department of Justice on providers facing anti-fraud lawsuits and several case studies validate our approach and findings both quantitatively and qualitatively.

Xueying Ding, Nikita Seleznev, Senthil Kumar et al.

Anomalies are often indicators of malfunction or inefficiency in various systems such as manufacturing, healthcare, finance, surveillance, to name a few. While the literature is abundant in effective detection algorithms due to this practical relevance, autonomous anomaly detection is rarely used in real-world scenarios. Especially in high-stakes applications, a human-in-the-loop is often involved in processes beyond detection such as verification and troubleshooting. In this work, we introduce ALARM (for Analyst-in-the-Loop Anomaly Reasoning and Management); an end-to-end framework that supports the anomaly mining cycle comprehensively, from detection to action. Besides unsupervised detection of emerging anomalies, it offers anomaly explanations and an interactive GUI for human-in-the-loop processes -- visual exploration, sense-making, and ultimately action-taking via designing new detection rules -- that help close ``the loop'' as the new rules complement rule-based supervised detection, typical of many deployed systems in practice. We demonstrate \method's efficacy through a series of case studies with fraud analysts from the financial industry.

Konstantinos Sotiropoulos, Lingxiao Zhao, Pierre Jinghong Liang et al.

Given a complex graph database of node- and edge-attributed multi-graphs as well as associated metadata for each graph, how can we spot the anomalous instances? Many real-world problems can be cast as graph inference tasks where the graph representation could capture complex relational phenomena (e.g., transactions among financial accounts in a journal entry), along with metadata reflecting tabular features (e.g. approver, effective date, etc.). While numerous anomaly detectors based on Graph Neural Networks (GNNs) have been proposed, none are capable of directly handling directed graphs with multi-edges and self-loops. Furthermore, the simultaneous handling of relational and tabular features remains an unexplored area. In this work we propose ADAMM, a novel graph neural network model that handles directed multi-graphs, providing a unified end-to-end architecture that fuses metadata and graph-level representation learning through an unsupervised anomaly detection objective. Experiments on datasets from two different domains, namely, general-ledger journal entries from different firms (accounting) as well as human GPS trajectories from thousands of individuals (urban mobility) validate ADAMM's generality and detection effectiveness of expert-guided and ground-truth anomalies. Notably, ADAMM outperforms existing baselines that handle the two data modalities (graph and metadata) separately with post hoc synthesis efforts.

Yue Zhao, Leman Akoglu

Given an unsupervised outlier detection (OD) algorithm, how can we optimize its hyperparameter(s) (HP) on a new dataset, without any labels? In this work, we address this challenging hyperparameter optimization for unsupervised OD problem, and propose the first systematic approach called HPOD that is based on meta-learning. HPOD capitalizes on the prior performance of a large collection of HPs on existing OD benchmark datasets, and transfers this information to enable HP evaluation on a new dataset without labels. Moreover, HPOD adapts a prominent sampling paradigm to identify promising HPs efficiently. Extensive experiments show that HPOD works with both deep (e.g., Robust AutoEncoder) and shallow (e.g., Local Outlier Factor (LOF) and Isolation Forest (iForest)) OD algorithms on discrete and continuous HP spaces, and outperforms a wide range of baselines with on average 58% and 66% performance improvement over the default HPs of LOF and iForest.

Leman Akoglu, Jaemin Yoo

Self-supervised learning (SSL) is a growing torrent that has recently transformed machine learning and its many real world applications, by learning on massive amounts of unlabeled data via self-generated supervisory signals. Unsupervised anomaly detection (AD) has also capitalized on SSL, by self-generating pseudo-anomalies through various data augmentation functions or external data exposure. In this vision paper, we first underline the importance of the choice of SSL strategies on AD performance, by presenting evidences and studies from the AD literature. Equipped with the understanding that SSL incurs various hyperparameters (HPs) to carefully tune, we present recent developments on unsupervised model selection and augmentation tuning for SSL-based AD. We then highlight emerging challenges and future opportunities; on designing new pretext tasks and augmentation functions for different data modalities, creating novel model selection solutions for systematically tuning the SSL HPs, as well as on capitalizing on the potential of pretrained foundation models on AD through effective density estimation.

Vijeta Deshpande, Tootiya Giyahchi, Veena Padmanabhan et al.

Safety detection models require examples of HHH (Helpful, Harmless, Honest)-violating outputs for robust generalization, however such examples are scarce. Activation Steering (AS) has emerged as a data-efficient method for generating target-concept-aligned responses. We investigate whether AS can generate high-quality training datasets for downstream classifiers, a question that remains untested. We present a two-fold study with intrinsic and extrinsic evaluation across $4$ concepts $\times\,2$ models $\times\,4$ steering methods. Intrinsically, beyond the field-standard rubric of steering success (concept alignment) and coherence, we introduce sample- and set-level diversity as a quality axis previously absent from the literature, and find that increasing steering strength reduces response diversity. Extrinsically, we replace HHH-violating examples in the available training data with steered generations and fine-tune detection classifiers. AS-generated data results in a better classifier than the prompting-generated data on $3$ of $4$ concepts. However, only $41$ of $136$ AS configurations outperform prompting, indicating that downstream utility lies in a narrow regime that jointly satisfies success, coherence, and diversity. The harmonic mean of these three axes correlates with downstream AUROC more consistently across concepts than success and coherence alone, providing a practical heuristic target for practitioners tuning AS hyperparameters. Together, our results highlight the potential of AS in synthetic data generation for improving safety detection and identify diversity as a critical, previously overlooked axis for tuning AS.

Xueying Ding, Rui Xi, Leman Akoglu

The astonishing successes of ML have raised growing concern for the fairness of modern methods when deployed in real world settings. However, studies on fairness have mostly focused on supervised ML, while unsupervised outlier detection (OD), with numerous applications in finance, security, etc., have attracted little attention. While a few studies proposed fairness-enhanced OD algorithms, they remain agnostic to the underlying driving mechanisms or sources of unfairness. Even within the supervised ML literature, there exists debate on whether unfairness stems solely from algorithmic biases (i.e. design choices) or from the biases encoded in the data on which they are trained. To close this gap, this work aims to shed light on the possible sources of unfairness in OD by auditing detection models under different data-centric factors. By injecting various known biases into the input data -- as pertain to sample size disparity, under-representation, feature measurement noise, and group membership obfuscation -- we find that the OD algorithms under the study all exhibit fairness pitfalls, although differing in which types of data bias they are more susceptible to. Most notable of our study is to demonstrate that OD algorithm bias is not merely a data bias problem. A key realization is that the data properties that emerge from bias injection could as well be organic -- as pertain to natural group differences w.r.t. sparsity, base rate, variance, and multi-modality. Either natural or biased, such data properties can give rise to unfairness as they interact with certain algorithmic design choices.

Xueying Ding, Haomin Wen, Simon Klütterman et al.

Outlier detection (OD) is widely used in practice; but its effective deployment on new tasks is hindered by lack of labeled outliers, which makes algorithm and hyperparameter selection notoriously hard. Foundation models (FMs) have transformed ML, and OD is no exception: Shen et. al. (2025) introduced FoMo-0D, the first FM for OD, achieving remarkable performance against numerous baselines. This work introduces OUTFORMER, which advances FoMo-0D with (1) a mixture of synthetic priors and (2) self-evolving curriculum training. OUTFORMER is pretrained solely on synthetic labeled datasets and infers test labels of a new task by using its training data as in-context input. Inference is fast and zero-shot, requiring merely forward pass and no labeled outliers. Thanks to in-context learning, it requires zero additional work-no OD model training or bespoke model selection-enabling truly plug-and-play deployment. OUTFORMER achieves state-of-the-art performance on the prominent AdBench, as well as two new large-scale OD benchmarks that we introduce, comprising over 1,500 datasets, while maintaining speedy inference.

Yilong Chen, Xueying Ding, Leman Akoglu

Tabular foundation models (TFMs) have emerged as a powerful paradigm for in-context learning on structured data, enabling direct prediction on new tabular tasks without task-specific training. However, their effectiveness is constrained by context length limits, restricting application to medium-scale data and degrading performance when inference-time data exceed pretraining size distributions. Our work introduces VIP-COP, estimating the Value of Importance for Prediction of training examples and features for hard Context OPtimization for TFMs. Its explicit selection mechanism suppresses noise and isolates influential data, enabling the model to also benefit from data augmentation by prioritizing high-value augmented samples and features. VIP-COP is (i) fast, boosting performance often within minutes of optimization, based on an online KernelSHAP-based regression with iterative refinement, value-guided context sampling, and multi-fidelity pruning; (ii) budget-aware and any-time, improving with additional test-time compute unlike heuristics that produce fixed contexts; (iii) model-aware yet fully black-box, requiring no access to model internals, making it compatible with both proprietary and open-source TFMs; (iv) interpretable, identifying discrete ``Very Important Predictors'' (samples and features) that maximize signal-to-noise, which makes it (v) robust, isolating high-value data from noise. In contrast, soft-prompt optimization requires model gradients, produces abstract latent tokens, and lacks explicit signal discrimination. Extensive experiments show that VIP-COP consistently outperforms heuristic and optimized baselines across large-scale high-dimensional testbeds, including data augmentation and data-noise settings, establishing a new state of the art in test-time context refinement for TFMs.

Wenbo Chen, Veena Padmanabhan, Tootiya Giyahchi et al.

Hallucination, broadly referring to unfaithful, fabricated, or inconsistent content generated by LLMs, has wide-ranging implications. Therefore, a large body of effort has been devoted to detecting LLM hallucinations, as well as designing benchmark datasets for evaluating these detectors. In this work, we first establish a desiderata of properties for hallucination detection benchmarks (HDBs) to exhibit for effective evaluation. A critical look at existing HDBs through the lens of our desiderata reveals that none of them exhibits all the properties. We identify two largest gaps: (1) RAG-based grounded benchmarks with long context are severely lacking (partly because length impedes human annotation); and (2) Existing benchmarks do not make available realistic label noise for stress-testing detectors although real-world use-cases often grapple with label noise due to human or automated/weak annotation. To close these gaps, we build and open-source a new RAG-based HDB called T RIVIA+ that underwent a rigorous human annotation process. Notably, our benchmark exhibits all desirable properties including (1) T RIVIA+ contains samples with the longest context in the literature; and (2) we design and share four sets of noisy labels with different, both sample-dependent and sampleindependent, noise schemes. Finally, we perform experiments on RAG-based HDBs, including our T RIVIA+, using popular SOTA detectors that reveal new insights: (i) ample room remains for current detectors to reach the performance ceiling on RAG-based HDBs, (ii) the basic LLM-as-a-Judge baseline performs competitively, and (iii) label noise hinders detection performance. We expect that our findings, along with our proposed benchmark 1 , will motivate and foster needed research on hallucination detection for RAG-based tasks.

Lingxiao Zhao, Xueying Ding, Leman Akoglu

Graph generation has been dominated by autoregressive models due to their simplicity and effectiveness, despite their sensitivity to ordering. Yet diffusion models have garnered increasing attention, as they offer comparable performance while being permutation-invariant. Current graph diffusion models generate graphs in a one-shot fashion, but they require extra features and thousands of denoising steps to achieve optimal performance. We introduce PARD, a Permutation-invariant Auto Regressive Diffusion model that integrates diffusion models with autoregressive methods. PARD harnesses the effectiveness and efficiency of the autoregressive model while maintaining permutation invariance without ordering sensitivity. Specifically, we show that contrary to sets, elements in a graph are not entirely unordered and there is a unique partial order for nodes and edges. With this partial order, PARD generates a graph in a block-by-block, autoregressive fashion, where each block's probability is conditionally modeled by a shared diffusion model with an equivariant network. To ensure efficiency while being expressive, we further propose a higher-order graph transformer, which integrates transformer with PPGN. Like GPT, we extend the higher-order graph transformer to support parallel training of all blocks. Without any extra features, PARD achieves state-of-the-art performance on molecular and non-molecular datasets, and scales to large datasets like MOSES containing 1.9M molecules. Pard is open-sourced at https://github.com/LingxiaoShawn/Pard.

Lingxiao Zhao, Xueying Ding, Lijun Yu et al.

Discrete diffusion models have seen a surge of attention with applications on naturally discrete data such as language and graphs. Although discrete-time discrete diffusion has been established for a while, only recently Campbell et al. (2022) introduced the first framework for continuous-time discrete diffusion. However, their training and sampling processes differ significantly from the discrete-time version, necessitating nontrivial approximations for tractability. In this paper, we first present a series of mathematical simplifications of the variational lower bound that enable more accurate and easy-to-optimize training for discrete diffusion. In addition, we derive a simple formulation for backward denoising that enables exact and accelerated sampling, and importantly, an elegant unification of discrete-time and continuous-time discrete diffusion. Thanks to simpler analytical formulations, both forward and now also backward probabilities can flexibly accommodate any noise distribution, including different noise distributions for multi-element objects. Experiments show that our proposed USD3 (for Unified Simplified Discrete Denoising Diffusion) outperform all SOTA baselines on established datasets. We open-source our unified code at https://github.com/LingxiaoShawn/USD3.

Rongzhe Wei, Ge Shi, Min Cheng et al.

Large Language Models (LLMs) have significantly advanced tool-augmented agents, enabling autonomous reasoning via API interactions. However, executing multi-step tasks within massive tool libraries remains challenging due to two critical bottlenecks: (1) the absence of rigorous, plan-level evaluation frameworks and (2) the computational demand of exploring vast decision spaces stemming from large toolsets and long-horizon planning. To bridge these gaps, we first introduce SLATE (Synthetic Large-scale API Toolkit for E-commerce), a large-scale context-aware benchmark designed for the automated assessment of tool-integrated agents. Unlike static metrics, SLATE accommodates diverse yet functionally valid execution trajectories, revealing that current agents struggle with self-correction and search efficiency. Motivated by these findings, we next propose Entropy-Guided Branching (EGB), an uncertainty-aware search algorithm that dynamically expands decision branches where predictive entropy is high. EGB optimizes the exploration-exploitation trade-off, significantly enhancing both task success rates and computational efficiency. Extensive experiments on SLATE demonstrate that our dual contribution provides a robust foundation for developing reliable and scalable LLM agents in tool-rich environments.

Haomin Wen, Shurui Cao, Leman Akoglu

Detecting anomalies in human mobility is essential for applications such as public safety and urban planning. While traditional anomaly detection methods primarily focus on individual movement patterns (e.g., a child should stay at home at night), collective anomaly detection aims to identify irregularities in collective mobility behaviors across individuals (e.g., a child is at home alone while the parents are elsewhere) and remains an underexplored challenge. Unlike individual anomalies, collective anomalies require modeling spatiotemporal dependencies between individuals, introducing additional complexity. To address this gap, we propose CoBAD, a novel model designed to capture Collective Behaviors for human mobility Anomaly Detection. We first formulate the problem as unsupervised learning over Collective Event Sequences (CES) with a co-occurrence event graph, where CES represents the event sequences of related individuals. CoBAD then employs a two-stage attention mechanism to model both the individual mobility patterns and the interactions across multiple individuals. Pre-trained on large-scale collective behavior data through masked event and link reconstruction tasks, CoBAD is able to detect two types of collective anomalies: unexpected co-occurrence anomalies and absence anomalies, the latter of which has been largely overlooked in prior work. Extensive experiments on large-scale mobility datasets demonstrate that CoBAD significantly outperforms existing anomaly detection baselines, achieving an improvement of 13%-18% in AUCROC and 19%-70% in AUCPR. All source code is available at https://github.com/wenhaomin/CoBAD.

Xiaoxiao Ma, Jia Wu, Shan Xue et al.

Anomalies represent rare observations (e.g., data records or events) that deviate significantly from others. Over several decades, research on anomaly mining has received increasing interests due to the implications of these occurrences in a wide range of disciplines. Anomaly detection, which aims to identify rare observations, is among the most vital tasks in the world, and has shown its power in preventing detrimental events, such as financial fraud, network intrusion, and social spam. The detection task is typically solved by identifying outlying data points in the feature space and inherently overlooks the relational information in real-world data. Graphs have been prevalently used to represent the structural information, which raises the graph anomaly detection problem - identifying anomalous graph objects (i.e., nodes, edges and sub-graphs) in a single graph, or anomalous graphs in a database/set of graphs. However, conventional anomaly detection techniques cannot tackle this problem well because of the complexity of graph data. For the advent of deep learning, graph anomaly detection with deep learning has received a growing attention recently. In this survey, we aim to provide a systematic and comprehensive review of the contemporary deep learning techniques for graph anomaly detection. We compile open-sourced implementations, public datasets, and commonly-used evaluation metrics to provide affluent resources for future studies. More importantly, we highlight twelve extensive future research directions according to our survey results covering unsolved and emerging research problems and real-world applications. With this survey, our goal is to create a "one-stop-shop" that provides a unified understanding of the problem categories and existing approaches, publicly available hands-on resources, and high-impact open challenges for graph anomaly detection using deep learning.

Martin Q. Ma, Yue Zhao, Xiaorong Zhang et al.

Given an unsupervised outlier detection task, how should one select a detection algorithm as well as its hyperparameters (jointly called a model)? Unsupervised model selection is notoriously difficult, in the absence of hold-out validation data with ground-truth labels. Therefore, the problem is vastly understudied. In this work, we study the feasibility of employing internal model evaluation strategies for selecting a model for outlier detection. These so-called internal strategies solely rely on the input data (without labels) and the output (outlier scores) of the candidate models. We setup (and open-source) a large testbed with 39 detection tasks and 297 candidate models comprised of 8 detectors and various hyperparameter configurations. We evaluate 7 different strategies on their ability to discriminate between models w.r.t. detection performance, without using any labels. Our study reveals room for progress -- we find that none would be practically useful, as they select models only comparable to a state-of-the-art detector (with random configuration).

Yue Zhao, Ryan A. Rossi, Leman Akoglu

Given an unsupervised outlier detection (OD) task on a new dataset, how can we automatically select a good outlier detection method and its hyperparameter(s) (collectively called a model)? Thus far, model selection for OD has been a "black art"; as any model evaluation is infeasible due to the lack of (i) hold-out data with labels, and (ii) a universal objective function. In this work, we develop the first principled data-driven approach to model selection for OD, called MetaOD, based on meta-learning. MetaOD capitalizes on the past performances of a large body of detection models on existing outlier detection benchmark datasets, and carries over this prior experience to automatically select an effective model to be employed on a new dataset without using any labels. To capture task similarity, we introduce specialized meta-features that quantify outlying characteristics of a dataset. Through comprehensive experiments, we show the effectiveness of MetaOD in selecting a detection model that significantly outperforms the most popular outlier detectors (e.g., LOF and iForest) as well as various state-of-the-art unsupervised meta-learners while being extremely fast. To foster reproducibility and further research on this new problem, we open-source our entire meta-learning system, benchmark environment, and testbed datasets.

Yue Zhao, Xiyang Hu, Cheng Cheng et al.

Outlier detection (OD) is a key machine learning (ML) task for identifying abnormal objects from general samples with numerous high-stake applications including fraud detection and intrusion detection. Due to the lack of ground truth labels, practitioners often have to build a large number of unsupervised, heterogeneous models (i.e., different algorithms with varying hyperparameters) for further combination and analysis, rather than relying on a single model. How to accelerate the training and scoring on new-coming samples by outlyingness (referred as prediction throughout the paper) with a large number of unsupervised, heterogeneous OD models? In this study, we propose a modular acceleration system, called SUOD, to address it. The proposed system focuses on three complementary acceleration aspects (data reduction for high-dimensional data, approximation for costly models, and taskload imbalance optimization for distributed environment), while maintaining performance accuracy. Extensive experiments on more than 20 benchmark datasets demonstrate SUOD's effectiveness in heterogeneous OD acceleration, along with a real-world deployment case on fraudulent claim analysis at IQVIA, a leading healthcare firm. We open-source SUOD for reproducibility and accessibility.

Lingxiao Zhao, Leman Akoglu

The performance of graph neural nets (GNNs) is known to gradually decrease with increasing number of layers. This decay is partly attributed to oversmoothing, where repeated graph convolutions eventually make node embeddings indistinguishable. We take a closer look at two different interpretations, aiming to quantify oversmoothing. Our main contribution is PairNorm, a novel normalization layer that is based on a careful analysis of the graph convolution operator, which prevents all node embeddings from becoming too similar. What is more, PairNorm is fast, easy to implement without any change to network architecture nor any additional parameters, and is broadly applicable to any GNN. Experiments on real-world graphs demonstrate that PairNorm makes deeper GCN, GAT, and SGC models more robust against oversmoothing, and significantly boosts performance for a new problem setting that benefits from deeper GNNs. Code is available at https://github.com/LingxiaoShawn/PairNorm.

Xueying Ding, Leman Akoglu

Training foundation models is computationally intensive and often slow to converge.We introduce PIQL,Privileged Information for Quick and Quality Learning, the first framework to systematically integrate privileged information (PI) to simultaneously accelerate learning and improve generalization in tabular foundation models (TFMs). We construct two complementary forms of PI: (i) aggregate dataset-level statistics that reduce the burden on in-context learning, and (ii) encodings of the underlying data-generating program, providing knowledge beyond observable data. We further design an architecture that effectively transfers the train-time-only PI by learning to reconstruct it from observed context at inference. We provide a theoretical analysis characterizing conditions under which PI reduces the population-level approximation gap and accelerates convergence in finite-data regimes. Empirical evidence shows that PIQL enables TFMs to achieve faster convergence, lower final loss, and better generalization, in effect, reducing data and compute requirements. Our work establishes PI-guided pretraining as a principled and practical paradigm for improving the efficiency and performance of foundation models.

Steven Jecmen, Nihar B. Shah, Fei Fang et al.

A major threat to the peer-review systems of computer science conferences is the existence of "collusion rings" between reviewers. In such collusion rings, reviewers who have also submitted their own papers to the conference work together to manipulate the conference's paper assignment, with the aim of being assigned to review each other's papers. The most straightforward way that colluding reviewers can manipulate the paper assignment is by indicating their interest in each other's papers through strategic paper bidding. One potential approach to solve this important problem would be to detect the colluding reviewers from their manipulated bids, after which the conference can take appropriate action. While prior work has developed effective techniques to detect other kinds of fraud, no research has yet established that detecting collusion rings is even possible. In this work, we tackle the question of whether it is feasible to detect collusion rings from the paper bidding. To answer this question, we conduct empirical analysis of two realistic conference bidding datasets, including evaluations of existing algorithms for fraud detection in other applications. We find that collusion rings can achieve considerable success at manipulating the paper assignment while remaining hidden from detection: for example, in one dataset, undetected colluders are able to achieve assignment to up to 30% of the papers authored by other colluders. In addition, when 10 colluders bid on all of each other's papers, no detection algorithm outputs a group of reviewers with more than 31% overlap with the true colluders. These results suggest that collusion cannot be effectively detected from the bidding using popular existing tools, demonstrating the need to develop more complex detection algorithms as well as those that leverage additional metadata (e.g., reviewer-paper text-similarity scores).

Meng-Chieh Lee, Lingxiao Zhao, Leman Akoglu

Graph kernels used to be the dominant approach to feature engineering for structured data, which are superseded by modern GNNs as the former lacks learnability. Recently, a suite of Kernel Convolution Networks (KCNs) successfully revitalized graph kernels by introducing learnability, which convolves input with learnable hidden graphs using a certain graph kernel. The random walk kernel (RWK) has been used as the default kernel in many KCNs, gaining increasing attention. In this paper, we first revisit the RWK and its current usage in KCNs, revealing several shortcomings of the existing designs, and propose an improved graph kernel RWK+, by introducing color-matching random walks and deriving its efficient computation. We then propose RWK+CN, a KCN that uses RWK+ as the core kernel to learn descriptive graph features with an unsupervised objective, which can not be achieved by GNNs. Further, by unrolling RWK+, we discover its connection with a regular GCN layer, and propose a novel GNN layer RWK+Conv. In the first part of experiments, we demonstrate the descriptive learning ability of RWK+CN with the improved random walk kernel RWK+ on unsupervised pattern mining tasks; in the second part, we show the effectiveness of RWK+ for a variety of KCN architectures and supervised graph learning tasks, and demonstrate the expressiveness of RWK+Conv layer, especially on the graph-level tasks. RWK+ and RWK+Conv adapt to various real-world applications, including web applications such as bot detection in a web-scale Twitter social network, and community classification in Reddit social interaction networks.

Xiyuan Zhang, Danielle C. Maddix, Junming Yin et al. · amazon-science

Since the seminal work of TabPFN, research on tabular foundation models (TFMs) based on in-context learning (ICL) has challenged long-standing paradigms in machine learning. Without seeing any real-world data, models pretrained on purely synthetic datasets generalize remarkably well across diverse datasets, often using only a moderate number of in-context examples. This shifts the focus in tabular machine learning from model architecture design to the design of synthetic datasets, or, more precisely, to the prior distributions that generate them. Yet the guiding principles for prior design remain poorly understood. This work marks the first attempt to address the gap. We systematically investigate and identify key properties of synthetic priors that allow pretrained TFMs to generalize well. Based on these insights, we introduce Mitra, a TFM trained on a curated mixture of synthetic priors selected for their diversity, distinctiveness, and performance on real-world tabular data. Mitra consistently outperforms state-of-the-art TFMs, such as TabPFNv2 and TabICL, across both classification and regression benchmarks, with better sample efficiency.

Xueying Ding, Xingyue Huang, Mingxuan Ju et al.

Large language models produce powerful text embeddings, but their causal attention mechanism restricts the flow of information from later to earlier tokens, degrading representation quality. While recent methods attempt to solve this by prepending a single summary token, they over-compress information, hence harming performance on long documents. We propose Hierarchical Token Prepending (HTP), a method that resolves two critical bottlenecks. To mitigate attention-level compression, HTP partitions the input into blocks and prepends block-level summary tokens to subsequent blocks, creating multiple pathways for backward information flow. To address readout-level over-squashing, we replace last-token pooling with mean-pooling, a choice supported by theoretical analysis. HTP achieves consistent performance gains across 11 retrieval datasets and 30 general embedding benchmarks, especially in long-context settings. As a simple, architecture-agnostic method, HTP enhances both zero-shot and finetuned models, offering a scalable route to superior long-document embeddings.

Boje Deforce, Meng-Chieh Lee, Bart Baesens et al.

Time series anomaly detection (TSAD) finds many applications such as monitoring environmental sensors, industry KPIs, patient biomarkers, etc. A two-fold challenge for TSAD is a versatile and unsupervised model that can detect various different types of time series anomalies (spikes, discontinuities, trend shifts, etc.) without any labeled data. Modern neural networks have outstanding ability in modeling complex time series. Self-supervised models in particular tackle unsupervised TSAD by transforming the input via various augmentations to create pseudo anomalies for training. However, their performance is sensitive to the choice of augmentation, which is hard to choose in practice, while there exists no effort in the literature on data augmentation tuning for TSAD without labels. Our work aims to fill this gap. We introduce TSAP for TSA "on autoPilot", which can (self-)tune augmentation hyperparameters end-to-end. It stands on two key components: a differentiable augmentation architecture and an unsupervised validation loss to effectively assess the alignment between augmentation type and anomaly type. Case studies show TSAP's ability to effectively select the (discrete) augmentation type and associated (continuous) hyperparameters. In turn, it outperforms established baselines, including SOTA self-supervised models, on diverse TSAD tasks exhibiting different anomaly types.

Shubhranshu Shekhar, Dhivya Eswaran, Bryan Hooi et al.

Given a cardiac-arrest patient being monitored in the ICU (intensive care unit) for brain activity, how can we predict their health outcomes as early as possible? Early decision-making is critical in many applications, e.g. monitoring patients may assist in early intervention and improved care. On the other hand, early prediction on EEG data poses several challenges: (i) earliness-accuracy trade-off; observing more data often increases accuracy but sacrifices earliness, (ii) large-scale (for training) and streaming (online decision-making) data processing, and (iii) multi-variate (due to multiple electrodes) and multi-length (due to varying length of stay of patients) time series. Motivated by this real-world application, we present BeneFitter that infuses the incurred savings from an early prediction as well as the cost from misclassification into a unified domain-specific target called benefit. Unifying these two quantities allows us to directly estimate a single target (i.e. benefit), and importantly, dictates exactly when to output a prediction: when benefit estimate becomes positive. BeneFitter (a) is efficient and fast, with training time linear in the number of input sequences, and can operate in real-time for decision-making, (b) can handle multi-variate and variable-length time-series, suitable for patient data, and (c) is effective, providing up to 2x time-savings with equal or better accuracy as compared to competitors.

Guilherme D. F. Silva, Leman Akoglu, Robson L. F. Cordeiro

Given an unlabeled dataset, wherein we have access only to pairwise similarities (or distances), how can we effectively (1) detect outliers, and (2) annotate/tag the outliers by type? Outlier detection has a large literature, yet we find a key gap in the field: to our knowledge, no existing work addresses the outlier annotation problem. Outliers are broadly classified into 3 types, representing distinct patterns that could be valuable to analysts: (a) global outliers are severe yet isolate cases that do not repeat, e.g., a data collection error; (b) local outliers diverge from their peers within a context, e.g., a particularly short basketball player; and (c) collective outliers are isolated micro-clusters that may indicate coalition or repetitions, e.g., frauds that exploit the same loophole. This paper presents C-AllOut: a novel and effective outlier detector that annotates outliers by type. It is parameter-free and scalable, besides working only with pairwise similarities (or distances) when it is needed. We show that C-AllOut achieves on par or significantly better performance than state-of-the-art detectors when spotting outliers regardless of their type. It is also highly effective in annotating outliers of particular types, a task that none of the baselines can perform.

Saurabh Sawlani, Lingxiao Zhao, Leman Akoglu

Given a node-attributed graph, how can we efficiently represent it with few numerical features that expressively reflect its topology and attribute information? We propose A-DOGE, for Attributed DOS-based Graph Embedding, based on density of states (DOS, a.k.a. spectral density) to tackle this problem. A-DOGE is designed to fulfill a long desiderata of desirable characteristics. Most notably, it capitalizes on efficient approximation algorithms for DOS, that we extend to blend in node labels and attributes for the first time, making it fast and scalable for large attributed graphs and graph databases. Being based on the entire eigenspectrum of a graph, A-DOGE can capture structural and attribute properties at multiple ("glocal") scales. Moreover, it is unsupervised (i.e. agnostic to any specific objective) and lends itself to various interpretations, which makes it is suitable for exploratory graph mining tasks. Finally, it processes each graph independent of others, making it amenable for streaming settings as well as parallelization. Through extensive experiments, we show the efficacy and efficiency of A-DOGE on exploratory graph analysis and graph classification tasks, where it significantly outperforms unsupervised baselines and achieves competitive performance with modern supervised GNNs, while achieving the best trade-off between accuracy and runtime.

Lingxiao Zhao, Wei Jin, Leman Akoglu et al.

Message Passing Neural Networks (MPNNs) are a common type of Graph Neural Network (GNN), in which each node's representation is computed recursively by aggregating representations (messages) from its immediate neighbors akin to a star-shaped pattern. MPNNs are appealing for being efficient and scalable, how-ever their expressiveness is upper-bounded by the 1st-order Weisfeiler-Lehman isomorphism test (1-WL). In response, prior works propose highly expressive models at the cost of scalability and sometimes generalization performance. Our work stands between these two regimes: we introduce a general framework to uplift any MPNN to be more expressive, with limited scalability overhead and greatly improved practical performance. We achieve this by extending local aggregation in MPNNs from star patterns to general subgraph patterns (e.g.,k-egonets):in our framework, each node representation is computed as the encoding of a surrounding induced subgraph rather than encoding of immediate neighbors only (i.e. a star). We choose the subgraph encoder to be a GNN (mainly MPNNs, considering scalability) to design a general framework that serves as a wrapper to up-lift any GNN. We call our proposed method GNN-AK(GNN As Kernel), as the framework resembles a convolutional neural network by replacing the kernel with GNNs. Theoretically, we show that our framework is strictly more powerful than 1&2-WL, and is not less powerful than 3-WL. We also design subgraph sampling strategies which greatly reduce memory footprint and improve speed while maintaining performance. Our method sets new state-of-the-art performance by large margins for several well-known graph ML tasks; specifically, 0.08 MAE on ZINC,74.79% and 86.887% accuracy on CIFAR10 and PATTERN respectively.

Leman Akoglu

Anomaly mining is an important problem that finds numerous applications in various real world domains such as environmental monitoring, cybersecurity, finance, healthcare and medicine, to name a few. In this article, I focus on two areas, (1) point-cloud and (2) graph-based anomaly mining. I aim to present a broad view of each area, and discuss classes of main research problems, recent trends and future directions. I conclude with key take-aways and overarching open problems.

Lingxiao Zhao, Leman Akoglu

It is common practice of the outlier mining community to repurpose classification datasets toward evaluating various detection models. To that end, often a binary classification dataset is used, where samples from one of the classes is designated as the inlier samples, and the other class is substantially down-sampled to create the ground-truth outlier samples. Graph-level outlier detection (GLOD) is rarely studied but has many potentially influential real-world applications. In this study, we identify an intriguing issue with repurposing graph classification datasets for GLOD. We find that ROC-AUC performance of the models changes significantly (flips from high to very low, even worse than random) depending on which class is down-sampled. Interestingly, ROC-AUCs on these two variants approximately sum to 1 and their performance gap is amplified with increasing propagations for a certain family of propagation based outlier detection models. We carefully study the graph embedding space produced by propagation based models and find two driving factors: (1) disparity between within-class densities which is amplified by propagation, and (2)overlapping support (mixing of embeddings) across classes. We also study other graph embedding methods and downstream outlier detectors, and find that the intriguing performance flip issue still widely exists but which version of the downsample achieves higher performance may vary. Thoughtful analysis over comprehensive results further deeper our understanding of the established issue.

Shubhranshu Shekhar, Neil Shah, Leman Akoglu

Fairness and Outlier Detection (OD) are closely related, as it is exactly the goal of OD to spot rare, minority samples in a given population. However, when being a minority (as defined by protected variables, such as race/ethnicity/sex/age) does not reflect positive-class membership (such as criminal/fraud), OD produces unjust outcomes. Surprisingly, fairness-aware OD has been almost untouched in prior work, as fair machine learning literature mainly focuses on supervised settings. Our work aims to bridge this gap. Specifically, we develop desiderata capturing well-motivated fairness criteria for OD, and systematically formalize the fair OD problem. Further, guided by our desiderata, we propose FairOD, a fairness-aware outlier detector that has the following desirable properties: FairOD (1) exhibits treatment parity at test time, (2) aims to flag equal proportions of samples from all groups (i.e. obtain group fairness, via statistical parity), and (3) strives to flag truly high-risk samples within each group. Extensive experiments on a diverse set of synthetic and real world datasets show that FairOD produces outcomes that are fair with respect to protected variables, while performing comparable to (and in some cases, even better than) fairness-agnostic detectors in terms of detection performance.

Hung T. Nguyen, Pierre J. Liang, Leman Akoglu

Within a large database G containing graphs with labeled nodes and directed, multi-edges; how can we detect the anomalous graphs? Most existing work are designed for plain (unlabeled) and/or simple (unweighted) graphs. We introduce CODETECT, the first approach that addresses the anomaly detection task for graph databases with such complex nature. To this end, it identifies a small representative set S of structural patterns (i.e., node-labeled network motifs) that losslessly compress database G as concisely as possible. Graphs that do not compress well are flagged as anomalous. CODETECT exhibits two novel building blocks: (i) a motif-based lossless graph encoding scheme, and (ii) fast memory-efficient search algorithms for S. We show the effectiveness of CODETECT on transaction graph databases from three different corporations, where existing baselines adjusted for the task fall behind significantly, across different types of anomalies and performance metrics.

Lingxiao Zhao, Leman Akoglu

Graph convolution operator of the GCN model is originally motivated from a localized first-order approximation of spectral graph convolutions. This work stands on a different view; establishing a \textit{mathematical connection between graph convolution and graph-regularized PCA} (GPCA). Based on this connection, GCN architecture, shaped by stacking graph convolution layers, shares a close relationship with stacking GPCA. We empirically demonstrate that the \textit{unsupervised} embeddings by GPCA paired with a 1- or 2-layer MLP achieves similar or even better performance than GCN on semi-supervised node classification tasks across five datasets including Open Graph Benchmark \footnote{\url{https://ogb.stanford.edu/}}. This suggests that the prowess of GCN is driven by graph based regularization. In addition, we extend GPCA to the (semi-)supervised setting and show that it is equivalent to GPCA on a graph extended with "ghost" edges between nodes of the same label. Finally, we capitalize on the discovered relationship to design an effective initialization strategy based on stacking GPCA, enabling GCN to converge faster and achieve robust performance at large number of layers. Notably, the proposed initialization is general-purpose and applies to other GNNs.

Jiong Zhu, Yujun Yan, Lingxiao Zhao et al.

We investigate the representation power of graph neural networks in the semi-supervised node classification task under heterophily or low homophily, i.e., in networks where connected nodes may have different class labels and dissimilar features. Many popular GNNs fail to generalize to this setting, and are even outperformed by models that ignore the graph structure (e.g., multilayer perceptrons). Motivated by this limitation, we identify a set of key designs -- ego- and neighbor-embedding separation, higher-order neighborhoods, and combination of intermediate representations -- that boost learning from the graph structure under heterophily. We combine them into a graph neural network, H2GCN, which we use as the base method to empirically evaluate the effectiveness of the identified designs. Going beyond the traditional benchmarks with strong homophily, our empirical analysis shows that the identified designs increase the accuracy of GNNs by up to 40% and 27% over models without them on synthetic and real networks with heterophily, respectively, and yield competitive performance under homophily.

Yue Wu, Leman Akoglu, Ian Davidson

Outlier detection is a core task in data mining with a plethora of algorithms that have enjoyed wide scale usage. Existing algorithms are primarily focused on detection, that is the identification of outliers in a given dataset. In this paper we explore the relatively under-studied problem of the outlier explanation problem. Our goal is, given a dataset that is already divided into outliers and normal instances, explain what characterizes the outliers. We explore the novel direction of a semantic explanation that a domain expert or policy maker is able to understand. We formulate this as an optimization problem to find explanations that are both interpretable and pure. Through experiments on real-world data sets, we quantitatively show that our method can efficiently generate better explanations compared with rule-based learners.

Xuan Wu, Lingxiao Zhao, Leman Akoglu

Semi-supervised learning (SSL) is effectively used for numerous classification problems, thanks to its ability to make use of abundant unlabeled data. The main assumption of various SSL algorithms is that the nearby points on the data manifold are likely to share a label. Graph-based SSL constructs a graph from point-cloud data as an approximation to the underlying manifold, followed by label inference. It is no surprise that the quality of the constructed graph in capturing the essential structure of the data is critical to the accuracy of the subsequent inference step [6]. How should one construct a graph from the input point-cloud data for graph-based SSL? In this work we introduce a new, parallel graph learning framework (called PG-learn) for the graph construction step of SSL. Our solution has two main ingredients: (1) a gradient-based optimization of the edge weights (more specifically, different kernel bandwidths in each dimension) based on a validation loss function, and (2) a parallel hyperparameter search algorithm with an adaptive resource allocation scheme. In essence, (1) allows us to search around a (random) initial hyperparameter configuration for a better one with lower validation loss. Since the search space of hyperparameters is huge for high-dimensional problems, (2) empowers our gradient-based search to go through as many different initial configurations as possible, where runs for relatively unpromising starting configurations are terminated early to allocate the time for others. As such, PG-learn is a carefully-designed hybrid of random and adaptive search. Through experiments on multi-class classification problems, we show that PG-learn significantly outperforms a variety of existing graph construction schemes in accuracy (per fixed time budget for hyperparameter tuning), and scales more effectively to high dimensional problems.

Xiaoyi Gu, Leman Akoglu, Alessandro Rinaldo

Nearest-neighbor (NN) procedures are well studied and widely used in both supervised and unsupervised learning problems. In this paper we are concerned with investigating the performance of NN-based methods for anomaly detection. We first show through extensive simulations that NN methods compare favorably to some of the other state-of-the-art algorithms for anomaly detection based on a set of benchmark synthetic datasets. We further consider the performance of NN methods on real datasets, and relate it to the dimensionality of the problem. Next, we analyze the theoretical properties of NN-methods for anomaly detection by studying a more general quantity called distance-to-measure (DTM), originally developed in the literature on robust geometric and topological inference. We provide finite-sample uniform guarantees for the empirical DTM and use them to derive misclassification rates for anomalous observations under various settings. In our analysis we rely on Huber's contamination model and formulate mild geometric regularity assumptions on the underlying distribution of the data.