Research Papers

Accurate prediction of Global Warming Potential (GWP) is essential for assessing the environmental impact of chemical processes and materials. Traditional GWP prediction models rely predominantly on molecular structure, overlooking critical process-related information. In this study, we present an integrative GWP prediction model that combines molecular descriptors (MACCS keys and Mordred descriptors) with process information (process title, description, and location) to improve predictive accuracy and interpretability. Using a deep neural network (DNN) model, we achieved an R-squared of 86% on test data with Mordred descriptors, process location, and description information, representing a 25% improvement over the previous benchmark of 61%; XAI analysis further highlighted the significant role of process title embeddings in enhancing model predictions. To enhance interpretability, we employed a Kolmogorov-Arnold Network (KAN) to derive a symbolic formula for GWP prediction, capturing key molecular and process features and providing a transparent, interpretable alternative to black-box models, enabling users to gain insights into the molecular and process factors influencing GWP. Error analysis showed that the model performs reliably in densely populated data ranges, with increased uncertainty for higher GWP values. This analysis allows users to manage prediction uncertainty effectively, supporting data-driven decision-making in chemical and process design. Our results suggest that integrating both molecular and process-level information in GWP prediction models yields substantial gains in accuracy and interpretability, offering a valuable tool for sustainability assessments. Future work may extend this approach to additional environmental impact categories and refine the model to further enhance its predictive reliability.

Clinical diagnosis of breast malignancy (BM) is a challenging problem in the recent era. In particular, Deep learning (DL) models have continued to offer important solutions for early BM diagnosis but their performance experiences overfitting due to the limited volume of breast ultrasound (BUS) image data. Further, large BUS datasets are difficult to manage due to privacy and legal concerns. Hence, image augmentation is a necessary and challenging step to improve the performance of the DL models. However, the current DL-based augmentation models are inadequate and operate as a black box resulting lack of information and justifications about their suitability and efficacy. Additionally, pre and post-augmentation need high-performance computational resources and time to produce the augmented image and evaluate the model performance. Thus, this study aims to develop a novel efficient augmentation approach for BUS images with advanced neural style transfer (NST) and Explainable AI (XAI) harnessing GPU-based parallel infrastructure. We scale and distribute the training of the augmentation model across 8 GPUs using the Horovod framework on a DGX cluster, achieving a 5.09 speedup while maintaining the model's accuracy. The proposed model is evaluated on 800 (348 benign and 452 malignant) BUS images and its performance is analyzed with other progressive techniques, using different quantitative analyses. The result indicates that the proposed approach can successfully augment the BUS images with 92.47% accuracy.

Current trends in Machine Learning prefer explainability even when it comes at the cost of performance. Therefore, explainable AI methods are particularly important in the field of Fraud Detection. This work investigates the applicability of Differentiable Inductive Logic Programming (DILP) as an explainable AI approach to Fraud Detection. Although the scalability of DILP is a well-known issue, we show that with some data curation such as cleaning and adjusting the tabular and numerical data to the expected format of background facts statements, it becomes much more applicable. While in processing it does not provide any significant advantage on rather more traditional methods such as Decision Trees, or more recent ones like Deep Symbolic Classification, it still gives comparable results. We showcase its limitations and points to improve, as well as potential use cases where it can be much more useful compared to traditional methods, such as recursive rule learning.

Data augmentation has become a pivotal tool in enhancing the performance of computer vision tasks, with the KeepOriginalAugment method emerging as a standout technique for its intelligent incorporation of salient regions within less prominent areas, enabling augmentation in both regions. Despite its success in image classification, its potential in addressing biases remains unexplored. In this study, we introduce an extension of the KeepOriginalAugment method, termed FaceKeepOriginalAugment, which explores various debiasing aspects-geographical, gender, and stereotypical biases-in computer vision models. By maintaining a delicate balance between data diversity and information preservation, our approach empowers models to exploit both diverse salient and non-salient regions, thereby fostering increased diversity and debiasing effects. We investigate multiple strategies for determining the placement of the salient region and swapping perspectives to decide which part undergoes augmentation. Leveraging the Image Similarity Score (ISS), we quantify dataset diversity across a range of datasets, including Flickr Faces HQ (FFHQ), WIKI, IMDB, Labelled Faces in the Wild (LFW), UTK Faces, and Diverse Dataset. We evaluate the effectiveness of FaceKeepOriginalAugment in mitigating gender bias across CEO, Engineer, Nurse, and School Teacher datasets, utilizing the Image-Image Association Score (IIAS) in convolutional neural networks (CNNs) and vision transformers (ViTs). Our findings shows the efficacy of FaceKeepOriginalAugment in promoting fairness and inclusivity within computer vision models, demonstrated by reduced gender bias and enhanced overall fairness. Additionally, we introduce a novel metric, Saliency-Based Diversity and Fairness Metric, which quantifies both diversity and fairness while handling data imbalance across various datasets.

Explainable Artificial Intelligence (XAI) methods in text summarization are essential for understanding the model behavior and fostering trust in model-generated summaries. Despite the effectiveness of XAI methods, recent studies have highlighted a key challenge in this area known as the "disagreement problem". This problem occurs when different XAI methods yield conflicting explanations for the same model outcome. Such discrepancies raise concerns about the consistency of explanations and reduce confidence in model interpretations, which is crucial for secure and accountable AI applications. This work is among the first to empirically investigate the disagreement problem in text summarization, demonstrating that such discrepancies are widespread in state-of-the-art summarization models. To address this gap, we propose Regional Explainable AI (RXAI) a novel segmentation-based approach, where each article is divided into smaller, coherent segments using sentence transformers and clustering. We use XAI methods on text segments to create localized explanations that help reduce disagreement between different XAI methods, thereby enhancing the trustworthiness of AI-generated summaries. Our results illustrate that the localized explanations are more consistent than full-text explanations. The proposed approach is validated using two benchmark summarization datasets, Extreme summarization (Xsum) and CNN/Daily Mail, indicating a substantial decrease in disagreement. Additionally, the interactive JavaScript visualization tool is developed to facilitate easy, color-coded exploration of attribution scores at the sentence level, enhancing user comprehension of model explanations.

This manuscript proposes a novel methodology for developing an interpretable prediction model for irregular Electrocardiogram (ECG) classification, using features extracted by a 1-D Deconvolutional Neural Network (1-D DNN). Given the increasing prevalence of cardiovascular disease, there is a growing demand for models that provide transparent and clinically relevant predictions, which are essential for advancing the development of automated diagnostic tools. The features extracted by the 1-D DNN are included in a simple Logistic Regression (LR) model to predict abnormal ECG patterns. Our analysis demonstrates that the features are consistent with clinical knowledge and provide an interpretable and reliable classification of conditions such as Atrial Fibrillation (AF), Myocardial Infarction (MI), and Sinus Bradycardia Rhythm (SBR). Moreover, our findings show that the simple LR model has similar predictive accuracy to more complex models, such as a 1-D Convolutional Neural Network (1-D CNN), providing a concrete example of how to efficiently integrate Explainable Artificial Intelligence (XAI) methodologies with traditional regression models.

Representational harms in language technologies often occur in short spans within otherwise neutral text, where phrases may simultaneously convey generalizations, unfairness, or stereotypes. Framing bias detection as sentence-level classification obscures which words carry bias and what type is present, limiting both auditability and targeted mitigation. We introduce the GUS-Net Framework, comprising the GUS dataset and a multi-label token-level detector for span-level analysis of social bias. The GUS dataset contains 3,739 unique snippets across multiple domains, with over 69,000 token-level annotations. Each token is labeled using BIO tags (Begin, Inside, Outside) for three pathways of representational harm: Generalizations, Unfairness, and Stereotypes. To ensure reliable data annotation, we employ an automated multi-agent pipeline that proposes candidate spans which are subsequently verified and corrected by human experts. We formulate bias detection as multi-label token-level classification and benchmark both encoder-based models (e.g., BERT family variants) and decoder-based large language models (LLMs). Our evaluations cover token-level identification and span-level entity recognition on our test set, and out-of-distribution generalization. Empirical results show that encoder-based models consistently outperform decoder-based baselines on nuanced and overlapping spans while being more computationally efficient. The framework delivers interpretable, fine-grained diagnostics that enable systematic auditing and mitigation of representational harms in real-world NLP systems.

The advancements in generative AI inevitably raise concerns about their risks and safety implications, which, in return, catalyzes significant progress in AI safety. However, as this field continues to evolve, a critical question arises: are our current efforts on AI safety aligned with the advancements of AI as well as the long-term goal of human civilization? This paper presents a blueprint for an advanced human society and leverages this vision to guide current AI safety efforts. It outlines a future where the Internet of Everything becomes reality, and creates a roadmap of significant technological advancements towards this envisioned future. For each stage of the advancements, this paper forecasts potential AI safety issues that humanity may face. By projecting current efforts against this blueprint, this paper examines the alignment between the current efforts and the long-term needs, and highlights unique challenges and missions that demand increasing attention from AI safety practitioners in the 2020s. This vision paper aims to offer a broader perspective on AI safety, emphasizing that our current efforts should not only address immediate concerns but also anticipate potential risks in the expanding AI landscape, thereby promoting a safe and sustainable future of AI and human civilization.

The widespread use of AI technologies to generate digital content has led to increased misinformation and online harm. Deep fake technologies, a type of AI, make it easier to create convincing but fake content on social media, leading to various cyber threats. Malicious actors exploit AI capabilities, posing digital, physical, and psychological harm to individuals. While social media platforms have safety measures such as content rating and feedback systems, these are often used by people with higher digital literacy. There is a lack of preventive measures and a need for user-friendly tools that can be used by people with lower digital literacy. Our goal is to create a user-friendly multilingual AI-based personal assistant, Malak, to reduce online harm and promote safe online interactions, benefiting users with lower literacy levels.

The rapid scaling of AI has spurred a growing emphasis on ethical considerations in both development and practice. This has led to the formulation of increasingly sophisticated model auditing and reporting requirements, as well as governance frameworks to mitigate potential risks to individuals and society. At this critical juncture, we review the practical challenges of promoting responsible AI and transparency in informal sectors like OSS that support vital infrastructure and see widespread use. We focus on how model performance evaluation may inform or inhibit probing of model limitations, biases, and other risks. Our controlled analysis of 7903 Hugging Face projects found that risk documentation is strongly associated with evaluation practices. Yet, submissions (N=789) from the platform's most popular competitive leaderboard showed less accountability among high performers. Our findings can inform AI providers and legal scholars in designing interventions and policies that preserve open-source innovation while incentivizing ethical uptake.

Accurately estimating the Remaining Useful Life (RUL) of a battery is essential for determining its lifespan and recharge requirements. In this work, we develop machine learning-based models to predict and classify battery RUL. We introduce a two-level ensemble learning (TLE) framework and a CNN+MLP hybrid model for RUL prediction, comparing their performance against traditional, deep, and hybrid machine learning models. Our analysis evaluates various models for both prediction and classification while incorporating interpretability through SHAP. The proposed TLE model consistently outperforms baseline models in RMSE, MAE, and R squared error, demonstrating its superior predictive capabilities. Additionally, the XGBoost classifier achieves an impressive 99% classification accuracy, validated through cross-validation techniques. The models effectively predict relay-based charging triggers, enabling automated and energy-efficient charging processes. This automation reduces energy consumption and enhances battery performance by optimizing charging cycles. SHAP interpretability analysis highlights the cycle index and charging parameters as the most critical factors influencing RUL. To improve accessibility, we developed a Tkinter-based GUI that allows users to input new data and predict RUL in real time. This practical solution supports sustainable battery management by enabling data-driven decisions about battery usage and maintenance, contributing to energy-efficient and innovative battery life prediction.

Despite being the most popular privacy-enhancing network, Tor is increasingly adopted by cybercriminals to obfuscate malicious traffic, hindering the identification of malware-related communications between compromised devices and Command and Control (C&C) servers. This malicious traffic can induce congestion and reduce Tor's performance, while encouraging network administrators to block Tor traffic. Recent research, however, demonstrates the potential for accurately classifying captured Tor traffic as malicious or benign. While existing efforts have addressed malware class identification, their performance remains limited, with micro-average precision and recall values around 70%. Accurately classifying specific malware classes is crucial for effective attack prevention and mitigation. Furthermore, understanding the unique patterns and attack vectors employed by different malware classes helps the development of robust and adaptable defence mechanisms. We utilise a multi-label classification technique based on Message-Passing Neural Networks, demonstrating its superiority over previous approaches such as Binary Relevance, Classifier Chains, and Label Powerset, by achieving micro-average precision (MAP) and recall (MAR) exceeding 90%. Compared to previous work, we significantly improve performance by 19.98%, 10.15%, and 59.21% in MAP, MAR, and Hamming Loss, respectively. Next, we employ Explainable Artificial Intelligence (XAI) techniques to interpret the decision-making process within these models. Finally, we assess the robustness of all techniques by crafting adversarial perturbations capable of manipulating classifier predictions and generating false positives and negatives.