The clinical translation of nanoparticle-based treatments remains limited due to the unpredictability of (nanoparticle) NP pharmacokinetics$\unicode{x2014}$how they distribute, accumulate, and clear from the body. Predicting these behaviours is challenging due to complex biological interactions and the difficulty of obtaining high-quality experimental datasets. Existing AI-driven approaches rely heavily on data-driven learning but fail to integrate crucial knowledge about NP properties and biodistribution mechanisms. We introduce a multi-view deep learning framework that enhances pharmacokinetic predictions by incorporating prior knowledge of key NP properties such as size and charge into a cross-attention mechanism, enabling context-aware feature selection and improving generalization despite small datasets. To further enhance prediction robustness, we employ an ensemble learning approach, combining deep learning with XGBoost (XGB) and Random Forest (RF), which significantly outperforms existing AI models. Our interpretability analysis reveals key physicochemical properties driving NP biodistribution, providing biologically meaningful insights into possible mechanisms governing NP behaviour in vivo rather than a black-box model. Furthermore, by bridging machine learning with physiologically based pharmacokinetic (PBPK) modelling, this work lays the foundation for data-efficient AI-driven drug discovery and precision nanomedicine.

X, SEPTEMBER XXXX 1 Set a Thief to Catch a Thief: Combating Label Noise through Noisy Meta Learning Hanxuan Wang, Na Lu, Xueying Zhao, Y uxuan Y an, Kaipeng Ma, Kwoh Chee Keong, Gustavo Carneiro Abstract --Learning from noisy labels (LNL) aims to train high-performance deep models using noisy datasets. Meta learning based label correction methods have demonstrated remarkable performance in LNL by designing various meta label rectification tasks. However, extra clean validation set is a prerequisite for these methods to perform label correction, requiring extra labor and greatly limiting their practicality. T o tackle this issue, we propose a novel noisy meta label correction framework STCT, which counterintuitively uses noisy data to correct label noise, borrowing the spirit in the saying " S et a T hief to C atch a T hief". The core idea of STCT is to leverage noisy data which is i.i.d. with the training data as a validation set to evaluate model performance and perform label correction in a meta learning framework, eliminating the need for extra clean data. By decoupling the complex bi-level optimization in meta learning into representation learning and label correction, STCT is solved through an alternating training strategy between noisy meta correction and semi-supervised representation learning. Extensive experiments on synthetic and real-world datasets demonstrate the outstanding performance of STCT, particularly in high noise rate scenarios. STCT achieves 96.9% label correction and 95.2% classification performance on CIF AR-10 with 80% symmetric noise, significantly surpassing the current state-of-the-art. I NTRODUCTION D EEP Deep learning has achieved great success in various fields, attributed to the availability of carefully annotated large scale datasets [1], [2], [3]. However, the collection of high quality datasets generally comes with high annotation cost and intensive human intervention, creating a significant obstacle to the development of deep learning. Fortunately, the annotation cost issue can be mitigated through web crawling [4] and crowdsourcing [5]. However, such low-cost datasets often contain a considerable amount of noisy labels, which may lead to severe overfitting of neural networks and performance degradation [6].

Semi-supervised 3D medical image segmentation aims to achieve accurate segmentation using few labelled data and numerous unlabelled data. The main challenge in the design of semi-supervised learning methods consists in the effective use of the unlabelled data for training. A promising solution consists of ensuring consistent predictions across different views of the data, where the efficacy of this strategy depends on the accuracy of the pseudo-labels generated by the model for this consistency learning strategy. In this paper, we introduce a new methodology to produce high-quality pseudo-labels for a consistency learning strategy to address semi-supervised 3D medical image segmentation. The methodology has three important contributions. The first contribution is the Cooperative Rectification Learning Network (CRLN) that learns multiple prototypes per class to be used as external knowledge priors to adaptively rectify pseudo-labels at the voxel level. The second contribution consists of the Dynamic Interaction Module (DIM) to facilitate pairwise and cross-class interactions between prototypes and multi-resolution image features, enabling the production of accurate voxel-level clues for pseudo-label rectification. The third contribution is the Cooperative Positive Supervision (CPS), which optimises uncertain representations to align with unassertive representations of their class distributions, improving the model's accuracy in classifying uncertain regions. Extensive experiments on three public 3D medical segmentation datasets demonstrate the effectiveness and superiority of our semi-supervised learning method.

Human-AI cooperative classification (HAI-CC) approaches aim to develop hybrid intelligent systems that enhance decision-making in various high-stakes real-world scenarios by leveraging both human expertise and AI capabilities. Current HAI-CC methods primarily focus on learning-to-defer (L2D), where decisions are deferred to human experts, and learning-to-complement (L2C), where AI and human experts make predictions cooperatively. However, a notable research gap remains in effectively exploring both L2D and L2C under diverse expert knowledge to improve decision-making, particularly when constrained by the cooperation cost required to achieve a target probability for AI-only selection (i.e., coverage). In this paper, we address this research gap by proposing the Coverage-constrained Learning to Defer and Complement with Specific Experts (CL2DC) method. CL2DC makes final decisions through either AI prediction alone or by deferring to or complementing a specific expert, depending on the input data. Furthermore, we propose a coverage-constrained optimisation to control the cooperation cost, ensuring it approximates a target probability for AI-only selection. This approach enables an effective assessment of system performance within a specified budget. Also, CL2DC is designed to address scenarios where training sets contain multiple noisy-label annotations without any clean-label references. Comprehensive evaluations on both synthetic and real-world datasets demonstrate that CL2DC achieves superior performance compared to state-of-the-art HAI-CC methods.

Weight-averaged model-merging has emerged as a powerful approach in deep learning, capable of enhancing model performance without fine-tuning or retraining. However, the underlying mechanisms that explain its effectiveness remain largely unexplored. In this paper, we investigate this technique from three novel perspectives to provide deeper insights into how and why weight-averaged model-merging works: (1) we examine the intrinsic patterns captured by the learning of the model weights, through the visualizations of their patterns on several datasets, showing that these weights often encode structured and interpretable patterns; (2) we investigate model ensemble merging strategies based on averaging on weights versus averaging on features, providing detailed analyses across diverse architectures and datasets; and (3) we explore the impact on model-merging prediction stability in terms of changing the parameter magnitude, revealing insights into the way of weight averaging works as regularization by showing the robustness across different parameter scales. Our findings shed light on the "black box" of weight-averaged model-merging, offering valuable insights and practical recommendations that advance the model-merging process.

With the development of Human-AI Collaboration in Classification (HAI-CC), integrating users and AI predictions becomes challenging due to the complex decision-making process. This process has three options: 1) AI autonomously classifies, 2) learning to complement, where AI collaborates with users, and 3) learning to defer, where AI defers to users. Despite their interconnected nature, these options have been studied in isolation rather than as components of a unified system. In this paper, we address this weakness with the novel HAI-CC methodology, called Learning to Complement and to Defer to Multiple Users (LECODU). LECODU not only combines learning to complement and learning to defer strategies, but it also incorporates an estimation of the optimal number of users to engage in the decision process. The training of LECODU maximises classification accuracy and minimises collaboration costs associated with user involvement. Comprehensive evaluations across real-world and synthesized datasets demonstrate LECODU's superior performance compared to state-of-the-art HAI-CC methods. Remarkably, even when relying on unreliable users with high rates of label noise, LECODU exhibits significant improvement over both human decision-makers alone and AI alone.

Bayesian Neural Networks (BNNs) offer probability distributions for model parameters, enabling uncertainty quantification in predictions. However, they often underperform compared to deterministic neural networks. Utilizing mutual learning can effectively enhance the performance of peer BNNs. In this paper, we propose a novel approach to improve BNNs performance through deep mutual learning. The proposed approaches aim to increase diversity in both network parameter distributions and feature distributions, promoting peer networks to acquire distinct features that capture different characteristics of the input, which enhances the effectiveness of mutual learning. Experimental results demonstrate significant improvements in the classification accuracy, negative log-likelihood, and expected calibration error when compared to traditional mutual learning for BNNs.

The problem of missing modalities is both critical and non-trivial to be handled in multi-modal models. It is common for multi-modal tasks that certain modalities contribute more compared to other modalities, and if those important modalities are missing, the model performance drops significantly. Such fact remains unexplored by current multi-modal approaches that recover the representation from missing modalities by feature reconstruction or blind feature aggregation from other modalities, instead of extracting useful information from the best performing modalities. In this paper, we propose a Learnable Cross-modal Knowledge Distillation (LCKD) model to adaptively identify important modalities and distil knowledge from them to help other modalities from the cross-modal perspective for solving the missing modality issue. Our approach introduces a teacher election procedure to select the most ``qualified'' teachers based on their single modality performance on certain tasks. Then, cross-modal knowledge distillation is performed between teacher and student modalities for each task to push the model parameters to a point that is beneficial for all tasks. Hence, even if the teacher modalities for certain tasks are missing during testing, the available student modalities can accomplish the task well enough based on the learned knowledge from their automatically elected teacher modalities. Experiments on the Brain Tumour Segmentation Dataset 2018 (BraTS2018) shows that LCKD outperforms other methods by a considerable margin, improving the state-of-the-art performance by 3.61% for enhancing tumour, 5.99% for tumour core, and 3.76% for whole tumour in terms of segmentation Dice score.

Deep learning methods have shown outstanding classification accuracy in medical imaging problems, which is largely attributed to the availability of large-scale datasets manually annotated with clean labels. However, given the high cost of such manual annotation, new medical imaging classification problems may need to rely on machine-generated noisy labels extracted from radiology reports. Indeed, many Chest X-ray (CXR) classifiers have already been modelled from datasets with noisy labels, but their training procedure is in general not robust to noisy-label samples, leading to sub-optimal models. Furthermore, CXR datasets are mostly multi-label, so current noisy-label learning methods designed for multi-class problems cannot be easily adapted. In this paper, we propose a new method designed for the noisy multi-label CXR learning, which detects and smoothly re-labels samples from the dataset, which is then used to train common multi-label classifiers. The proposed method optimises a bag of multi-label descriptors (BoMD) to promote their similarity with the semantic descriptors produced by BERT models from the multi-label image annotation. Our experiments on diverse noisy multi-label training sets and clean testing sets show that our model has state-of-the-art accuracy and robustness in many CXR multi-label classification benchmarks.

The learning with noisy labels has been addressed with both discriminative and generative models. Although discriminative models have dominated the field due to their simpler modeling and more efficient computational training processes, generative models offer a more effective means of disentangling clean and noisy labels and improving the estimation of the label transition matrix. However, generative approaches maximize the joint likelihood of noisy labels and data using a complex formulation that only indirectly optimizes the model of interest associating data and clean labels. Additionally, these approaches rely on generative models that are challenging to train and tend to use uninformative clean label priors. In this paper, we propose a new generative noisy-label learning approach that addresses these three issues. First, we propose a new model optimisation that directly associates data and clean labels. Second, the generative model is implicitly estimated using a discriminative model, eliminating the inefficient training of a generative model. Third, we propose a new informative label prior inspired by partial label learning as supervision signal for noisy label learning. Extensive experiments on several noisy-label benchmarks demonstrate that our generative model provides state-of-the-art results while maintaining a similar computational complexity as discriminative models.