When building a predictive model, it is often difficult to ensure that application-specific requirements are encoded by the model that will eventually be deployed. Consider researchers working on hate speech detection. They will have an idea of what is considered hate speech, but building a model that reflects their view accurately requires preserving those ideals throughout the workflow of data set construction and model training. Complications such as sampling bias, annotation bias, and model misspecification almost always arise, possibly resulting in a gap between the application specification and the model's actual behavior upon deployment. To address this issue for hate speech detection, we propose DefVerify: a 3-step procedure that (i) encodes a user-specified definition of hate speech, (ii) quantifies to what extent the model reflects the intended definition, and (iii) tries to identify the point of failure in the workflow. We use DefVerify to find gaps between definition and model behavior when applied to six popular hate speech benchmark datasets.

Data-driven machine learning (ML) has demonstrated tremendous potential in material property predictions. However, the scarcity of materials data with costly property labels in the vast chemical space presents a significant challenge for ML in efficiently predicting properties and uncovering structure-property relationships. Here, we propose a novel hierarchy-boosted funnel learning (HiBoFL) framework, which is successfully applied to identify semiconductors with ultralow lattice thermal conductivity ($\kappa_\mathrm{L}$). By training on only a few hundred materials targeted by unsupervised learning from a pool of hundreds of thousands, we achieve efficient and interpretable supervised predictions of ultralow $\kappa_\mathrm{L}$, thereby circumventing large-scale brute-force calculations without clear objectives. As a result, we provide a list of candidates with ultralow $\kappa_\mathrm{L}$ for potential thermoelectric applications and discover a new factor that significantly influences structural anharmonicity. This study offers a novel practical pathway for accelerating the discovery of functional materials.

Bayesian Neural Networks (BNNs) offer robust uncertainty quantification in model predictions, but training them presents a significant computational challenge. This is mainly due to the problem of sampling multimodal posterior distributions using Markov Chain Monte Carlo (MCMC) sampling and variational inference algorithms. Moreover, the number of model parameters scales exponentially with additional hidden layers, neurons, and features in the dataset. Typically, a significant portion of these densely connected parameters are redundant and pruning a neural network not only improves portability but also has the potential for better generalisation capabilities. In this study, we address some of the challenges by leveraging MCMC sampling with network pruning to obtain compact probabilistic models having removed redundant parameters. We sample the posterior distribution of model parameters (weights and biases) and prune weights with low importance, resulting in a compact model. We ensure that the compact BNN retains its ability to estimate uncertainty via the posterior distribution while retaining the model training and generalisation performance accuracy by adapting post-pruning resampling. We evaluate the effectiveness of our MCMC pruning strategy on selected benchmark datasets for regression and classification problems through empirical result analysis. We also consider two coral reef drill-core lithology classification datasets to test the robustness of the pruning model in complex real-world datasets. We further investigate if refining compact BNN can retain any loss of performance. Our results demonstrate the feasibility of training and pruning BNNs using MCMC whilst retaining generalisation performance with over 75% reduction in network size. This paves the way for developing compact BNN models that provide uncertainty estimates for real-world applications.

Automated drug discovery offers significant potential for accelerating the development of novel therapeutics by substituting labor-intensive human workflows with machine-driven processes. However, molecules generated by artificial intelligence may unintentionally infringe on existing patents, posing legal and financial risks that impede the full automation of drug discovery pipelines. This paper introduces PatentFinder, a novel multi-agent and tool-enhanced intelligence system that can accurately and comprehensively evaluate small molecules for patent infringement. PatentFinder features five specialized agents that collaboratively analyze patent claims and molecular structures with heuristic and model-based tools, generating interpretable infringement reports. To support systematic evaluation, we curate MolPatent-240, a benchmark dataset tailored for patent infringement assessment algorithms. On this benchmark, PatentFinder outperforms baseline methods that rely solely on large language models or specialized chemical tools, achieving a 13.8% improvement in F1-score and a 12% increase in accuracy. Additionally, PatentFinder autonomously generates detailed and interpretable patent infringement reports, showcasing enhanced accuracy and improved interpretability. The high accuracy and interpretability of PatentFinder make it a valuable and reliable tool for automating patent infringement assessments, offering a practical solution for integrating patent protection analysis into the drug discovery pipeline.

Smart contract vulnerabilities caused significant economic losses in blockchain applications. Large Language Models (LLMs) provide new possibilities for addressing this time-consuming task. However, state-of-the-art LLM-based detection solutions are often plagued by high false-positive rates. In this paper, we push the boundaries of existing research in two key ways. First, our evaluation is based on Solidity v0.8, offering the most up-to-date insights compared to prior studies that focus on older versions (v0.4). Second, we leverage the latest five LLM models (across companies), ensuring comprehensive coverage across the most advanced capabilities in the field. We conducted a series of rigorous evaluations. Our experiments demonstrate that a well-designed prompt can reduce the false-positive rate by over 60%. Surprisingly, we also discovered that the recall rate for detecting some specific vulnerabilities in Solidity v0.8 has dropped to just 13% compared to earlier versions (i.e., v0.4). Further analysis reveals the root cause of this decline: the reliance of LLMs on identifying changes in newly introduced libraries and frameworks during detection.

Transformer models have excelled in natural language tasks, prompting the vision community to explore their implementation in computer vision problems. However, these models are still influenced by adversarial examples. In this paper, we investigate the attack capabilities of six common adversarial attacks on three pretrained ViT models to reveal the vulnerability of ViT models. To understand and analyse the bias in neural network decisions when the input is adversarial, we use two visualisation techniques that are attention rollout and grad attention rollout. To prevent ViT models from adversarial attack, we propose Protego, a detection framework that leverages the transformer intrinsic capabilities to detection adversarial examples of ViT models. Nonetheless, this is challenging due to a diversity of attack strategies that may be adopted by adversaries. Inspired by the attention mechanism, we know that the token of prediction contains all the information from the input sample. Additionally, the attention region for adversarial examples differs from that of normal examples. Given these points, we can train a detector that achieves superior performance than existing detection methods to identify adversarial examples. Our experiments have demonstrated the high effectiveness of our detection method. For these six adversarial attack methods, our detector's AUC scores all exceed 0.95. Protego may advance investigations in metaverse security.

This study explores the use of Generative Adversarial Networks (GANs) to detect AI deepfakes and fraudulent activities in online payment systems. With the growing prevalence of deepfake technology, which can manipulate facial features in images and videos, the potential for fraud in online transactions has escalated. Traditional security systems struggle to identify these sophisticated forms of fraud. This research proposes a novel GAN-based model that enhances online payment security by identifying subtle manipulations in payment images. The model is trained on a dataset consisting of real-world online payment images and deepfake images generated using advanced GAN architectures, such as StyleGAN and DeepFake. The results demonstrate that the proposed model can accurately distinguish between legitimate transactions and deepfakes, achieving a high detection rate above 95%. This approach significantly improves the robustness of payment systems against AI-driven fraud. The paper contributes to the growing field of digital security, offering insights into the application of GANs for fraud detection in financial services. Keywords- Payment Security, Image Recognition, Generative Adversarial Networks, AI Deepfake, Fraudulent Activities

Abstract--We propose a novel hand-object contact detection system based on grasp quality metrics extracted from object and hand poses, and evaluated its performance using the DexYCB dataset. Our evaluation demonstrated the system's high accuracy (approaching 90%). Future work will focus on a real-time implementation using vision-based estimation, and integrating it to a robot-to-human handover system. Index Terms--contact detection, grasp detection, grasp quality metrics, scene reconstruction, robot-to-human handover. State-of-the-art techniques on contact detection rely on physical interactions, such as force or contact sensing [1], which often require costly parameters and the θ parameters captured from the frame, and sensors [2].

Foundational models have emerged as powerful tools for addressing various tasks in clinical settings. However, their potential development to breast ultrasound analysis remains untapped. In this paper, we present BUSGen, the first foundational generative model specifically designed for breast ultrasound image analysis. Pretrained on over 3.5 million breast ultrasound images, BUSGen has acquired extensive knowledge of breast structures, pathological features, and clinical variations. With few-shot adaptation, BUSGen can generate repositories of realistic and informative task-specific data, facilitating the development of models for a wide range of downstream tasks. Extensive experiments highlight BUSGen's exceptional adaptability, significantly exceeding real-data-trained foundational models in breast cancer screening, diagnosis, and prognosis. In breast cancer early diagnosis, our approach outperformed all board-certified radiologists (n=9), achieving an average sensitivity improvement of 16.5% (P-value<0.0001). Additionally, we characterized the scaling effect of using generated data which was as effective as the collected real-world data for training diagnostic models. Moreover, extensive experiments demonstrated that our approach improved the generalization ability of downstream models. Importantly, BUSGen protected patient privacy by enabling fully de-identified data sharing, making progress forward in secure medical data utilization. An online demo of BUSGen is available at https://aibus.bio.

Accurately identifying cancer samples is crucial for precise diagnosis and effective patient treatment. Traditional methods falter with high-dimensional and high feature-to-sample count ratios, which are critical for classifying cancer samples. This study aims to develop a novel feature selection framework specifically for transcriptome data and propose two ensemble classifiers. For feature selection, we partition the transcriptome dataset vertically based on feature types. Then apply the Boruta feature selection process on each of the partitions, combine the results, and apply Boruta again on the combined result. We repeat the process with different parameters of Boruta and prepare the final feature set. Finally, we constructed two ensemble ML models based on LR, SVM and XGBoost classifiers with max voting and averaging probability approach. We used 10-fold cross-validation to ensure robust and reliable classification performance. With 97.11\% accuracy and 0.9996 AUC value, our approach performs better compared to existing state-of-the-art methods to classify 33 types of cancers. A set of 12 types of cancer is traditionally challenging to differentiate between each other due to their similarity in tissue of origin. Our method accurately identifies over 90\% of samples from these 12 types of cancers, which outperforms all known methods presented in existing literature. The gene set enrichment analysis reveals that our framework's selected features have enriched the pathways highly related to cancers. This study develops a feature selection framework to select features highly related to cancer development and leads to identifying different types of cancer samples with higher accuracy.