Fairness in machine learning seeks to mitigate model bias against individuals based on sensitive features such as sex or age, often caused by an uneven representation of the population in the training data due to selection bias. Notably, bias unascribed to sensitive features is challenging to identify and typically goes undiagnosed, despite its prominence in complex high-dimensional data from fields like computer vision and molecular biomedicine. Strategies to mitigate unidentified bias and evaluate mitigation methods are crucially needed, yet remain underexplored. We introduce: (i) Diverse Class-Aware Self-Training (DCAST), model-agnostic mitigation aware of class-specific bias, which promotes sample diversity to counter confirmation bias of conventional self-training while leveraging unlabeled samples for an improved representation of the underlying population; (ii) hierarchy bias, multivariate and class-aware bias induction without prior knowledge. Models learned with DCAST showed improved robustness to hierarchy and other biases across eleven datasets, against conventional self-training and six prominent domain adaptation techniques. Advantage was largest on multi-class classification, emphasizing DCAST as a promising strategy for fairer learning in different contexts.
In this paper, we introduce the gated perceptron, an enhancement of the conventional perceptron, which incorporates an additional input computed as the product of the existing inputs. This allows the perceptron to capture non-linear interactions between features, significantly improving its ability to classify and regress on complex datasets. We explore its application in both linear and non-linear regression tasks using the Iris dataset, as well as binary and multi-class classification problems, including the PIMA Indian dataset and Breast Cancer Wisconsin dataset. Our results demonstrate that the gated perceptron can generate more distinct decision regions compared to traditional perceptrons, enhancing its classification capabilities, particularly in handling non-linear data. Performance comparisons show that the gated perceptron competes with state-of-the-art classifiers while maintaining a simple architecture.
Detecting and classifying suspicious or malicious domain names and URLs is fundamental task in cybersecurity. To leverage such indicators of compromise, cybersecurity vendors and practitioners often maintain and update blacklists of known malicious domains and URLs. However, blacklists frequently fail to identify emerging and obfuscated threats. Over the past few decades, there has been significant interest in developing machine learning models that automatically detect malicious domains and URLs, addressing the limitations of blacklists maintenance and updates. In this paper, we introduce DomURLs_BERT, a pre-trained BERT-based encoder adapted for detecting and classifying suspicious/malicious domains and URLs. DomURLs_BERT is pre-trained using the Masked Language Modeling (MLM) objective on a large multilingual corpus of URLs, domain names, and Domain Generation Algorithms (DGA) dataset. In order to assess the performance of DomURLs_BERT, we have conducted experiments on several binary and multi-class classification tasks involving domain names and URLs, covering phishing, malware, DGA, and DNS tunneling. The evaluations results show that the proposed encoder outperforms state-of-the-art character-based deep learning models and cybersecurity-focused BERT models across multiple tasks and datasets. The pre-training dataset, the pre-trained DomURLs_BERT encoder, and the experiments source code are publicly available.
Tabular data is the most common type of data in real-life scenarios. In this study, we propose the TabKANet model for tabular data modeling, which targets the bottlenecks in learning from numerical content. We constructed a Kolmogorov-Arnold Network (KAN) based Numerical Embedding Module and unified numerical and categorical features encoding within a Transformer architecture. TabKANet has demonstrated stable and significantly superior performance compared to Neural Networks (NNs) across multiple public datasets in binary classification, multi-class classification, and regression tasks. Its performance is comparable to or surpasses that of Gradient Boosted Decision Tree models (GBDTs). Our code is publicly available on GitHub: https://github.com/AI-thpremed/TabKANet.
We present Neural CRNs, an efficient, autonomous, and general-purpose implementation of learning within mass action chemical reaction systems. Unlike prior works, which transliterate discrete neural networks into chemical systems, Neural CRNs are a purely analog chemical system, which encodes neural computations in the concentration dynamics of its chemical species. Consequently, the chemical reactions in this system stay true to their nature, behaving as atomic end-to-end computational units, resulting in concise and efficient reaction network implementations. We demonstrate this efficiency by assembling a highly streamlined supervised learning procedure that requires only two clock phases. We further validate the robustness of our framework by constructing Neural CRN circuits for several linear and nonlinear regression and classification tasks. Furthermore, a minimal linear regression circuit is assembled using only 13 reactions and 15 species. Our nonlinear modeling circuits significantly advance the state-of-the-art through compact and simple implementations. The synergistic nature of our framework with the analog chemical computing hardware leaves ample room for optimizations and approximations in the computational model, several of which are discussed in this work. Our work introduces a novel paradigm for chemical computing and learning, providing a foundational platform for future adaptive biochemical circuits with applications in fields such as synthetic biology, bioengineering, and adaptive biomedicine.
In the rapidly evolving field of cybersecurity, the integration of flow-level and packet-level information for real-time intrusion detection remains a largely untapped area of research. This paper introduces "XG-NID," a novel framework that, to the best of our knowledge, is the first to fuse flow-level and packet-level data within a heterogeneous graph structure, offering a comprehensive analysis of network traffic. Leveraging a heterogeneous graph neural network (GNN) with graph-level classification, XG-NID uniquely enables real-time inference while effectively capturing the intricate relationships between flow and packet payload data. Unlike traditional GNN-based methodologies that predominantly analyze historical data, XG-NID is designed to accommodate the heterogeneous nature of network traffic, providing a robust and real-time defense mechanism. Our framework extends beyond mere classification; it integrates Large Language Models (LLMs) to generate detailed, human-readable explanations and suggest potential remedial actions, ensuring that the insights produced are both actionable and comprehensible. Additionally, we introduce a new set of flow features based on temporal information, further enhancing the contextual and explainable inferences provided by our model. To facilitate practical application and accessibility, we developed "GNN4ID," an open-source tool that enables the extraction and transformation of raw network traffic into the proposed heterogeneous graph structure, seamlessly integrating flow and packet-level data. Our comprehensive quantitative comparative analysis demonstrates that XG-NID achieves an F1 score of 97\% in multi-class classification, outperforming existing baseline and state-of-the-art methods. This sets a new standard in Network Intrusion Detection Systems by combining innovative data fusion with enhanced interpretability and real-time capabilities.
The Web today has millions of datasets, and the number of datasets continues to grow at a rapid pace. These datasets are not standalone entities; rather, they are intricately connected through complex relationships. Semantic relationships between datasets provide critical insights for research and decision-making processes. In this paper, we study dataset relationships from the perspective of users who discover, use, and share datasets on the Web: what relationships are important for different tasks? What contextual information might users want to know? We first present a comprehensive taxonomy of relationships between datasets on the Web and map these relationships to user tasks performed during dataset discovery. We develop a series of methods to identify these relationships and compare their performance on a large corpus of datasets generated from Web pages with schema.org markup. We demonstrate that machine-learning based methods that use dataset metadata achieve multi-class classification accuracy of 90%. Finally, we highlight gaps in available semantic markup for datasets and discuss how incorporating comprehensive semantics can facilitate the identification of dataset relationships. By providing a comprehensive overview of dataset relationships at scale, this paper sets a benchmark for future research.
Although advancements in deep learning have significantly enhanced the recommendation accuracy of deep recommendation models, these methods still suffer from low recommendation efficiency. Recently proposed tree-based deep recommendation models alleviate the problem by directly learning tree structure and representations under the guidance of recommendation objectives. To guarantee the effectiveness of beam search for recommendation accuracy, these models strive to ensure that the tree adheres to the max-heap assumption, where a parent node's preference should be the maximum among its children's preferences. However, they employ a one-versus-all strategy, framing the training task as a series of independent binary classification objectives for each node, which limits their ability to fully satisfy the max-heap assumption. To this end, we propose a Deep Tree-based Retriever (DTR for short) for efficient recommendation. DTR frames the training task as a softmax-based multi-class classification over tree nodes at the same level, enabling explicit horizontal competition and more discriminative top-k selection among them, which mimics the beam search behavior during training. To mitigate the suboptimality induced by the labeling of non-leaf nodes, we propose a rectification method for the loss function, which further aligns with the max-heap assumption in expectation. As the number of tree nodes grows exponentially with the levels, we employ sampled softmax to approximate optimization and thereby enhance efficiency. Furthermore, we propose a tree-based sampling method to reduce the bias inherent in sampled softmax. Theoretical results reveal DTR's generalization capability, and both the rectification method and tree-based sampling contribute to improved generalization. The experiments are conducted on four real-world datasets, validating the effectiveness of the proposed method.
Support Vector Machines (SVMs) based on hinge loss have been extensively discussed and applied to various binary classification tasks. These SVMs achieve a balance between margin maximization and the minimization of slack due to outliers. Although many efforts have been dedicated to enhancing the performance of SVMs with hinge loss, studies on $p$SVMs, soft-margin SVMs with $p$-norm hinge loss, remain relatively scarce. In this paper, we explore the properties, performance, and training algorithms of $p$SVMs. We first derive the generalization bound of $p$SVMs, then formulate the dual optimization problem, comparing it with the traditional approach. Furthermore, we discuss a generalized version of the Sequential Minimal Optimization (SMO) algorithm, $p$SMO, to train our $p$SVM model. Comparative experiments on various datasets, including binary and multi-class classification tasks, demonstrate the effectiveness and advantages of our $p$SVM model and the $p$SMO method. Code is available at https://github.com/CoderBak/pSVM.
Marmoset monkeys encode vital information in their calls and serve as a surrogate model for neuro-biologists to understand the evolutionary origins of human vocal communication. Traditionally analyzed with signal processing-based features, recent approaches have utilized self-supervised models pre-trained on human speech for feature extraction, capitalizing on their ability to learn a signal's intrinsic structure independently of its acoustic domain. However, the utility of such foundation models remains unclear for marmoset call analysis in terms of multi-class classification, bandwidth, and pre-training domain. This study assesses feature representations derived from speech and general audio domains, across pre-training bandwidths of 4, 8, and 16 kHz for marmoset call-type and caller classification tasks. Results show that models with higher bandwidth improve performance, and pre-training on speech or general audio yields comparable results, improving over a spectral baseline.
As a fundamental task in natural language processing, word embedding converts each word into a representation in a vector space. A challenge with word embedding is that as the vocabulary grows, the vector space's dimension increases, which can lead to a vast model size. Storing and processing word vectors are resource-demanding, especially for mobile edge-devices applications. This paper explores word embedding dimension reduction. To balance computational costs and performance, we propose an efficient and effective weakly-supervised feature selection method named WordFS. It has two variants, each utilizing novel criteria for feature selection. Experiments on various tasks (e.g., word and sentence similarity and binary and multi-class classification) indicate that the proposed WordFS model outperforms other dimension reduction methods at lower computational costs. We have released the code for reproducibility along with the paper.
With the rapid advancement in the performance of deep neural networks (DNNs), there has been significant interest in deploying and incorporating artificial intelligence (AI) systems into real-world scenarios. However, many DNNs lack the ability to represent uncertainty, often exhibiting excessive confidence even when making incorrect predictions. To ensure the reliability of AI systems, particularly in safety-critical cases, DNNs should transparently reflect the uncertainty in their predictions. In this paper, we investigate robust post-hoc uncertainty calibration methods for DNNs within the context of multi-class classification tasks. While previous studies have made notable progress, they still face challenges in achieving robust calibration, particularly in scenarios involving out-of-distribution (OOD). We identify that previous methods lack adaptability to individual input data and struggle to accurately estimate uncertainty when processing inputs drawn from the wild dataset. To address this issue, we introduce a novel instance-wise calibration method based on an energy model. Our method incorporates energy scores instead of softmax confidence scores, allowing for adaptive consideration of DNN uncertainty for each prediction within a logit space. In experiments, we show that the proposed method consistently maintains robust performance across the spectrum, spanning from in-distribution to OOD scenarios, when compared to other state-of-the-art methods.
Although attention mechanisms have achieved considerable progress in Transformer-based architectures across various Artificial Intelligence (AI) domains, their inner workings remain to be explored. Existing explainable methods have different emphases but are rather one-sided. They primarily analyse the attention mechanisms or gradient-based attribution while neglecting the magnitudes of input feature values or the skip-connection module. Moreover, they inevitably bring spurious noisy pixel attributions unrelated to the model's decision, hindering humans' trust in the spotted visualization result. Hence, we propose an easy-to-implement but effective way to remedy this flaw: Smooth Noise Norm Attention (SNNA). We weigh the attention by the norm of the transformed value vector and guide the label-specific signal with the attention gradient, then randomly sample the input perturbations and average the corresponding gradients to produce noise-free attribution. Instead of evaluating the explanation method on the binary or multi-class classification tasks like in previous works, we explore the more complex multi-label classification scenario in this work, i.e., the driving action prediction task, and trained a model for it specifically. Both qualitative and quantitative evaluation results show the superiority of SNNA compared to other SOTA attention-based explainable methods in generating a clearer visual explanation map and ranking the input pixel importance.
Neural networks often assume independence among input data samples, disregarding correlations arising from inherent clustering patterns in real-world datasets (e.g., due to different sites or repeated measurements). Recently, mixed effects neural networks (MENNs) which separate cluster-specific 'random effects' from cluster-invariant 'fixed effects' have been proposed to improve generalization and interpretability for clustered data. However, existing methods only allow for approximate quantification of cluster effects and are limited to regression and binary targets with only one clustering feature. We present MC-GMENN, a novel approach employing Monte Carlo methods to train Generalized Mixed Effects Neural Networks. We empirically demonstrate that MC-GMENN outperforms existing mixed effects deep learning models in terms of generalization performance, time complexity, and quantification of inter-cluster variance. Additionally, MC-GMENN is applicable to a wide range of datasets, including multi-class classification tasks with multiple high-cardinality categorical features. For these datasets, we show that MC-GMENN outperforms conventional encoding and embedding methods, simultaneously offering a principled methodology for interpreting the effects of clustering patterns.
Pneumonia is a respiratory infection caused by bacteria, fungi, or viruses. It affects many people, particularly those in developing or underdeveloped nations with high pollution levels, unhygienic living conditions, overcrowding, and insufficient medical infrastructure. Pneumonia can cause pleural effusion, where fluids fill the lungs, leading to respiratory difficulty. Early diagnosis is crucial to ensure effective treatment and increase survival rates. Chest X-ray imaging is the most commonly used method for diagnosing pneumonia. However, visual examination of chest X-rays can be difficult and subjective. In this study, we have developed a computer-aided diagnosis system for automatic pneumonia detection using chest X-ray images. We have used DenseNet-121 and ResNet50 as the backbone for the binary class (pneumonia and normal) and multi-class (bacterial pneumonia, viral pneumonia, and normal) classification tasks, respectively. We have also implemented a channel-specific spatial attention mechanism, called Fuzzy Channel Selective Spatial Attention Module (FCSSAM), to highlight the specific spatial regions of relevant channels while removing the irrelevant channels of the extracted features by the backbone. We evaluated the proposed approach on a publicly available chest X-ray dataset, using binary and multi-class classification setups. Our proposed method achieves accuracy rates of 97.15\% and 79.79\% for the binary and multi-class classification setups, respectively. The results of our proposed method are superior to state-of-the-art (SOTA) methods. The code of the proposed model will be available at: https://github.com/AyushRoy2001/FA-Net.
Graph Neural Networks (GNNs) have achieved state-of-the-art results in node classification tasks. However, most improvements are in multi-class classification, with less focus on the cases where each node could have multiple labels. The first challenge in studying multi-label node classification is the scarcity of publicly available datasets. To address this, we collected and released three real-world biological datasets and developed a multi-label graph generator with tunable properties. We also argue that traditional notions of homophily and heterophily do not apply well to multi-label scenarios. Therefore, we define homophily and Cross-Class Neighborhood Similarity for multi-label classification and investigate $9$ collected multi-label datasets. Lastly, we conducted a large-scale comparative study with $8$ methods across nine datasets to evaluate current progress in multi-label node classification. We release our code at \url{https://github.com/Tianqi-py/MLGNC}.
Explainable Artificial Intelligence (XAI) has become a widely discussed topic, the related technologies facilitate better understanding of conventional black-box models like Random Forest, Neural Networks and etc. However, domain-specific applications of XAI are still insufficient. To fill this gap, this research analyzes various machine learning models to the tasks of binary and multi-class classification for intrusion detection from network traffic on the same dataset using occlusion sensitivity. The models evaluated include Linear Regression, Logistic Regression, Linear Support Vector Machine (SVM), K-Nearest Neighbors (KNN), Random Forest, Decision Trees, and Multi-Layer Perceptrons (MLP). We trained all models to the accuracy of 90\% on the UNSW-NB15 Dataset. We found that most classifiers leverage only less than three critical features to achieve such accuracies, indicating that effective feature engineering could actually be far more important for intrusion detection than applying complicated models. We also discover that Random Forest provides the best performance in terms of accuracy, time efficiency and robustness. Data and code available at https://github.com/pcwhy/XML-IntrusionDetection.git
Domain adaptation aims to use training data from one or multiple source domains to learn a hypothesis that can be generalized to a different, but related, target domain. As such, having a reliable measure for evaluating the discrepancy of both marginal and conditional distributions is crucial. We introduce Cauchy-Schwarz (CS) divergence to the problem of unsupervised domain adaptation (UDA). The CS divergence offers a theoretically tighter generalization error bound than the popular Kullback-Leibler divergence. This holds for the general case of supervised learning, including multi-class classification and regression. Furthermore, we illustrate that the CS divergence enables a simple estimator on the discrepancy of both marginal and conditional distributions between source and target domains in the representation space, without requiring any distributional assumptions. We provide multiple examples to illustrate how the CS divergence can be conveniently used in both distance metric- or adversarial training-based UDA frameworks, resulting in compelling performance.
In the complex landscape of hematologic samples such as peripheral blood or bone marrow derived from flow cytometry (FC) data, cell-level prediction presents profound challenges. This work explores injecting hierarchical prior knowledge into graph neural networks (GNNs) for single-cell multi-class classification of tabular cellular data. By representing the data as graphs and encoding hierarchical relationships between classes, we propose our hierarchical plug-in method to be applied to several GNN models, namely, FCHC-GNN, and effectively designed to capture neighborhood information crucial for single-cell FC domain. Extensive experiments on our cohort of 19 distinct patients, demonstrate that incorporating hierarchical biological constraints boosts performance significantly across multiple metrics compared to baseline GNNs without such priors. The proposed approach highlights the importance of structured inductive biases for gaining improved generalization in complex biological prediction tasks.
In this study, we explore the potential of using quantum natural language processing (QNLP) to inverse design metal-organic frameworks (MOFs) with targeted properties. Specifically, by analyzing 450 hypothetical MOF structures consisting of 3 topologies, 10 metal nodes and 15 organic ligands, we categorize these structures into four distinct classes for pore volume and $CO_{2}$ Henry's constant values. We then compare various QNLP models (i.e. the bag-of-words, DisCoCat (Distributional Compositional Categorical), and sequence-based models) to identify the most effective approach to process the MOF dataset. Using a classical simulator provided by the IBM Qiskit, the bag-of-words model is identified to be the optimum model, achieving validation accuracies of 88.6% and 78.0% for binary classification tasks on pore volume and $CO_{2}$ Henry's constant, respectively. Further, we developed multi-class classification models tailored to the probabilistic nature of quantum circuits, with average test accuracies of 92% and 80% across different classes for pore volume and $CO_{2}$ Henry's constant datasets. Finally, the performance of generating MOF with target properties showed accuracies of 93.5% for pore volume and 87% for $CO_{2}$ Henry's constant, respectively. Although our investigation covers only a fraction of the vast MOF search space, it marks a promising first step towards using quantum computing for materials design, offering a new perspective through which to explore the complex landscape of MOFs.