The structure of data organization is widely recognized as having a substantial influence on the efficacy of machine learning algorithms, particularly in binary classification tasks. Our research provides a theoretical framework suggesting that the maximum potential of binary classifiers on a given dataset is primarily constrained by the inherent qualities of the data. Through both theoretical reasoning and empirical examination, we employed standard objective functions, evaluative metrics, and binary classifiers to arrive at two principal conclusions. Firstly, we show that the theoretical upper bound of binary classification performance on actual datasets can be theoretically attained. This upper boundary represents a calculable equilibrium between the learning loss and the metric of evaluation. Secondly, we have computed the precise upper bounds for three commonly used evaluation metrics, uncovering a fundamental uniformity with our overarching thesis: the upper bound is intricately linked to the dataset's characteristics, independent of the classifier in use. Additionally, our subsequent analysis uncovers a detailed relationship between the upper limit of performance and the level of class overlap within the binary classification data. This relationship is instrumental for pinpointing the most effective feature subsets for use in feature engineering.

Safety measures need to be systemically investigated to what extent they evaluate the intended performance of Deep Neural Networks (DNNs) for critical applications. Due to a lack of verification methods for high-dimensional DNNs, a trade-off is needed between accepted performance and handling of out-of-distribution (OOD) samples. This work evaluates rejecting outputs from semantic segmentation DNNs by applying a Mahalanobis distance (MD) based on the most probable class-conditional Gaussian distribution for the predicted class as an OOD score. The evaluation follows three DNNs trained on the Cityscapes dataset and tested on four automotive datasets and finds that classification risk can drastically be reduced at the cost of pixel coverage, even when applied on unseen datasets. The applicability of our findings will support legitimizing safety measures and motivate their usage when arguing for safe usage of DNNs in automotive perception.

The growing popularity of Android requires malware detection systems that can keep up with the pace of new software being released. According to a recent study, a new piece of malware appears online every 12 seconds. To address this, we treat Android malware detection as a streaming data problem and explore the use of active online learning as a means of mitigating the problem of labelling applications in a timely and cost-effective manner. Our resulting framework achieves accuracies of up to 96\%, requires as little of 24\% of the training data to be labelled, and compensates for concept drift that occurs between the release and labelling of an application. We also consider the broader practicalities of online learning within Android malware detection, and systematically explore the trade-offs between using different static, dynamic and hybrid feature sets to classify malware.

Cybersecurity remains a critical challenge in the digital age, with network traffic flow anomaly detection being a key pivotal instrument in the fight against cyber threats. In this study, we address the prevalent issue of data integrity in network traffic datasets, which are instrumental in developing machine learning (ML) models for anomaly detection. We introduce two refined versions of the CICIDS-2017 dataset, NFS-2023-nTE and NFS-2023-TE, processed using NFStream to ensure methodologically sound flow expiration and labeling. Our research contrasts the performance of the Random Forest (RF) algorithm across the original CICIDS-2017, its refined counterparts WTMC-2021 and CRiSIS-2022, and our NFStream-generated datasets, in both binary and multi-class classification contexts. We observe that the RF model exhibits exceptional robustness, achieving consistent high-performance metrics irrespective of the underlying dataset quality, which prompts a critical discussion on the actual impact of data integrity on ML efficacy. Our study underscores the importance of continual refinement and methodological rigor in dataset generation for network security research. As the landscape of network threats evolves, so must the tools and techniques used to detect and analyze them.

Knowledge Tracing (KT) aims to predict the future performance of students by tracking the development of their knowledge states. Despite all the recent progress made in this field, the application of KT models in education systems is still restricted from the data perspectives: 1) limited access to real life data due to data protection concerns, 2) lack of diversity in public datasets, 3) noises in benchmark datasets such as duplicate records. To resolve these problems, we simulated student data with three statistical strategies based on public datasets and tested their performance on two KT baselines. While we observe only minor performance improvement with additional synthetic data, our work shows that using only synthetic data for training can lead to similar performance as real data.

Large Language Models (LLMs), exemplified by ChatGPT, have significantly reshaped text generation, particularly in the realm of writing assistance. While ethical considerations underscore the importance of transparently acknowledging LLM use, especially in scientific communication, genuine acknowledgment remains infrequent. A potential avenue to encourage accurate acknowledging of LLM-assisted writing involves employing automated detectors. Our evaluation of four cutting-edge LLM-generated text detectors reveals their suboptimal performance compared to a simple ad-hoc detector designed to identify abrupt writing style changes around the time of LLM proliferation. We contend that the development of specialized detectors exclusively dedicated to LLM-assisted writing detection is necessary. Such detectors could play a crucial role in fostering more authentic recognition of LLM involvement in scientific communication, addressing the current challenges in acknowledgment practices.

Graph neural networks (GNNs) have achieved remarkable performance on graph-structured data. However, GNNs may inherit prejudice from the training data and make discriminatory predictions based on sensitive attributes, such as gender and race. Recently, there has been an increasing interest in ensuring fairness on GNNs, but all of them are under the assumption that the training and testing data are under the same distribution, i.e., training data and testing data are from the same graph. Will graph fairness performance decrease under distribution shifts? How does distribution shifts affect graph fairness learning? All these open questions are largely unexplored from a theoretical perspective. To answer these questions, we first theoretically identify the factors that determine bias on a graph. Subsequently, we explore the factors influencing fairness on testing graphs, with a noteworthy factor being the representation distances of certain groups between the training and testing graph. Motivated by our theoretical analysis, we propose our framework FatraGNN. Specifically, to guarantee fairness performance on unknown testing graphs, we propose a graph generator to produce numerous graphs with significant bias and under different distributions. Then we minimize the representation distances for each certain group between the training graph and generated graphs. This empowers our model to achieve high classification and fairness performance even on generated graphs with significant bias, thereby effectively handling unknown testing graphs. Experiments on real-world and semi-synthetic datasets demonstrate the effectiveness of our model in terms of both accuracy and fairness.

The success of drug discovery and development relies on the precise prediction of molecular activities and properties. While in silico molecular property prediction has shown remarkable potential, its use has been limited so far to assays for which large amounts of data are available. In this study, we use a fine-tuned large language model to integrate biological assays based on their textual information, coupled with Barlow Twins, a Siamese neural network using a novel self-supervised learning approach. This architecture uses both assay information and molecular fingerprints to extract the true molecular information. TwinBooster enables the prediction of properties of unseen bioassays and molecules by providing state-of-the-art zero-shot learning tasks. Remarkably, our artificial intelligence pipeline shows excellent performance on the FS-Mol benchmark. This breakthrough demonstrates the application of deep learning to critical property prediction tasks where data is typically scarce. By accelerating the early identification of active molecules in drug discovery and development, this method has the potential to help streamline the identification of novel therapeutics.

The use of large language models for code generation is a rapidly growing trend in software development. However, without effective methods for ensuring the correctness of generated code, this trend could lead to any number of undesirable outcomes. In this paper, we lay out a vision for addressing this challenge: the Clover paradigm, short for Closed-Loop Verifiable Code Generation, which reduces correctness checking to the more accessible problem of consistency checking. At the core of Clover lies a checker that performs consistency checks among code, docstrings, and formal annotations. The checker is implemented using a novel integration of formal verification tools and large language models. We provide a theoretical analysis to support our thesis that Clover should be effective at consistency checking. We also empirically investigate its feasibility on a hand-designed dataset (CloverBench) featuring annotated Dafny programs at a textbook level of difficulty. Experimental results show that for this dataset, (i) LLMs are reasonably successful at automatically generating formal specifications; and (ii) our consistency checker achieves a promising acceptance rate (up to 87%) for correct instances while maintaining zero tolerance for incorrect ones (no false positives).

We consider the optimization of complex performance metrics in multi-label classification under the population utility framework. We mainly focus on metrics linearly decomposable into a sum of binary classification utilities applied separately to each label with an additional requirement of exactly $k$ labels predicted for each instance. These "macro-at-$k$" metrics possess desired properties for extreme classification problems with long tail labels. Unfortunately, the at-$k$ constraint couples the otherwise independent binary classification tasks, leading to a much more challenging optimization problem than standard macro-averages. We provide a statistical framework to study this problem, prove the existence and the form of the optimal classifier, and propose a statistically consistent and practical learning algorithm based on the Frank-Wolfe method. Interestingly, our main results concern even more general metrics being non-linear functions of label-wise confusion matrices. Empirical results provide evidence for the competitive performance of the proposed approach.