Conformal Prediction is a widely studied technique to construct prediction sets of future observations. Most conformal prediction methods focus on achieving the necessary coverage guarantees, but do not provide formal guarantees on the size (volume) of the prediction sets. We first prove an impossibility of volume optimality where any distribution-free method can only find a trivial solution. We then introduce a new notion of volume optimality by restricting the prediction sets to belong to a set family (of finite VC-dimension), specifically a union of $k$-intervals. Our main contribution is an efficient distribution-free algorithm based on dynamic programming (DP) to find a union of $k$-intervals that is guaranteed for any distribution to have near-optimal volume among all unions of $k$-intervals satisfying the desired coverage property. By adopting the framework of distributional conformal prediction (Chernozhukov et al., 2021), the new DP based conformity score can also be applied to achieve approximate conditional coverage and conditional restricted volume optimality, as long as a reasonable estimator of the conditional CDF is available. While the theoretical results already establish volume-optimality guarantees, they are complemented by experiments that demonstrate that our method can significantly outperform existing methods in many settings.

Typically, Few-shot Continual Relation Extraction (FCRE) models must balance retaining prior knowledge while adapting to new tasks with extremely limited data. However, real-world scenarios may also involve unseen or undetermined relations that existing methods still struggle to handle. To address these challenges, we propose a novel approach that leverages the Open Information Extraction concept of Knowledge Graph Construction (KGC). Our method not only exposes models to all possible pairs of relations, including determined and undetermined labels not available in the training set, but also enriches model knowledge with diverse relation descriptions, thereby enhancing knowledge retention and adaptability in this challenging scenario. In the perspective of KGC, this is the first work explored in the setting of Continual Learning, allowing efficient expansion of the graph as the data evolves. Experimental results demonstrate our superior performance compared to other state-of-the-art FCRE baselines, as well as the efficiency in handling dynamic graph construction in this setting.

Traditional Graph Self-Supervised Learning (GSSL) struggles to capture complex structural properties well. This limitation stems from two main factors: (1) the inadequacy of conventional Graph Neural Networks (GNNs) in representing sophisticated topological features, and (2) the focus of self-supervised learning solely on final graph representations. To address these issues, we introduce GenHopNet, a GNN framework that integrates a k -hop message-passing scheme, enhancing its ability to capture local structural information without explicit substructure extraction. We theoretically demonstrate that GenHopNet surpasses the expressiveness of the classical Weisfeiler-Lehman (WL) test for graph isomorphism. Furthermore, we propose a structural-and positional-aware GSSL framework that incorporates topological information throughout the learning process. This approach enables the learning of representations that are both sensitive to graph topology and invariant to specific structural and feature augmentations. Comprehensive experiments on graph classification datasets, including those designed to test structural sensitivity, show that our method consistently outperforms the existing approaches and maintains computational efficiency. Our work significantly advances GSSL's capability in distinguishing graphs with similar local structures but different global topologies. 1 Introduction Graph Neural Networks (GNNs) are powerful deep learning networks for graph-structured data, employed by various tasks [36, 68, 88, 83, 65, 98, 79, 37, 57, 32, 2, 43, 18]. While most GNNs focus on semi-supervised learning, Self-Supervised Learning (SSL) learns graph representations without human annotations. Graph Self-Supervised Learning (GSSL) often outperforms supervised methods in both node-level and graph-level downstream tasks [82, 106, 100, 94, 104, 102, 95, 93, 97]. In this paper, we focus on graph classification, a crucial graph-level task with significant applications in areas such as molecular property prediction, social network analysis, and protein function classification [25, 83, 22, 96, 103]. Graph classification presents unique challenges compared to node-level tasks as it must capture global structural information across different graphs, not just local neighborhoods. Graphs can vary significantly in size and structure, demanding more flexible and expressive models. To obtain effective graph-level representations, models must aggregate information from all nodes and edges while preserving discriminative structural features. Despite GSSL's success, they often fail to fully leverage the expressive power of GNNs, by not utilizing both topological and positional information for graph classification. This paper is accepted by The World Wide Web Conference (WWW) 2025.

--The widespread adoption of artificial intelligence (AI) in next-generation communication systems is challenged by the heterogeneity of traffic and network conditions, which call for the use of highly contextual, site-specific, data. A promising solution is to rely not only on real-world data, but also on synthetic pseudo-data generated by a network digital twin (NDT). However, the effectiveness of this approach hinges on the accuracy of the NDT, which can vary widely across different contexts. T o address this problem, this paper introduces context-aware doubly-robust (CDR) learning, a novel semi-supervised scheme that adapts its reliance on the pseudo-data to the different levels of fidelity of the NDT across contexts. CDR is evaluated on the task of downlink beamforming, showing superior performance compared to previous state-of-the-art semi-supervised approaches.

Generating novel molecules with out-of-distribution properties is a major challenge in molecular discovery. While supervised learning methods generate high-quality molecules similar to those in a dataset, they struggle to generalize to out-of-distribution properties. Reinforcement learning can explore new chemical spaces but often conducts 'reward-hacking' and generates non-synthesizable molecules. In this work, we address this problem by integrating a state-of-the-art supervised learning method, STGG+, in an active learning loop. Our approach iteratively generates, evaluates, and fine-tunes STGG+ to continuously expand its knowledge. We denote this approach STGG+AL. We apply STGG+AL to the design of organic $\pi$-functional materials, specifically two challenging tasks: 1) generating highly absorptive molecules characterized by high oscillator strength and 2) designing absorptive molecules with reasonable oscillator strength in the near-infrared (NIR) range. The generated molecules are validated and rationalized in-silico with time-dependent density functional theory. Our results demonstrate that our method is highly effective in generating novel molecules with high oscillator strength, contrary to existing methods such as reinforcement learning (RL) methods. We open-source our active-learning code along with our Conjugated-xTB dataset containing 2.9 million $\pi$-conjugated molecules and the function for approximating the oscillator strength and absorption wavelength (based on sTDA-xTB).

Graph neural networks have been demonstrated as a powerful paradigm for effectively learning graph-structured data on the web and mining content from it.Current leading graph models require a large number of labeled samples for training, which unavoidably leads to overfitting in few-shot scenarios. Recent research has sought to alleviate this issue by simultaneously leveraging graph learning and meta-learning paradigms. However, these graph meta-learning models assume the availability of numerous meta-training tasks to learn transferable meta-knowledge. Such assumption may not be feasible in the real world due to the difficulty of constructing tasks and the substantial costs involved. Therefore, we propose a SiMple yet effectIve approach for graph few-shot Learning with fEwer tasks, named SMILE. We introduce a dual-level mixup strategy, encompassing both within-task and across-task mixup, to simultaneously enrich the available nodes and tasks in meta-learning. Moreover, we explicitly leverage the prior information provided by the node degrees in the graph to encode expressive node representations. Theoretically, we demonstrate that SMILE can enhance the model generalization ability. Empirically, SMILE consistently outperforms other competitive models by a large margin across all evaluated datasets with in-domain and cross-domain settings. Our anonymous code can be found here.

Semi-supervised heterogeneous domain adaptation (SHDA) addresses learning across domains with distinct feature representations and distributions, where source samples are labeled while most target samples are unlabeled, with only a small fraction labeled. Moreover, there is no one-to-one correspondence between source and target samples. Although various SHDA methods have been developed to tackle this problem, the nature of the knowledge transferred across heterogeneous domains remains unclear. This paper delves into this question from an empirical perspective. We conduct extensive experiments on about 330 SHDA tasks, employing two supervised learning methods and seven representative SHDA methods. Surprisingly, our observations indicate that both the category and feature information of source samples do not significantly impact the performance of the target domain. Additionally, noise drawn from simple distributions, when used as source samples, may contain transferable knowledge. Based on this insight, we perform a series of experiments to uncover the underlying principles of transferable knowledge in SHDA. Specifically, we design a unified Knowledge Transfer Framework (KTF) for SHDA. Based on the KTF, we find that the transferable knowledge in SHDA primarily stems from the transferability and discriminability of the source domain. Consequently, ensuring those properties in source samples, regardless of their origin (e.g., image, text, noise), can enhance the effectiveness of knowledge transfer in SHDA tasks. The codes and datasets are available at https://github.com/yyyaoyuan/SHDA.

Link prediction (LP) is an important problem in network science and machine learning research. The state-of-the-art LP methods are usually evaluated in a uniform setup, ignoring several factors associated with the data and application specific needs. We identify a number of such factors, such as, network-type, problem-type, geodesic distance between the end nodes and its distribution over the classes, nature and applicability of LP methods, class imbalance and its impact on early retrieval, evaluation metric, etc., and present an experimental setup which allows us to evaluate LP methods in a rigorous and controlled manner. We perform extensive experiments with a variety of LP methods over real network datasets in this controlled setup, and gather valuable insights on the interactions of these factors with the performance of LP through an array of carefully designed hypotheses. Following the insights, we provide recommendations to be followed as best practice for evaluating LP methods.

Coreset selection, which involves selecting a small subset from an existing training dataset, is an approach to reducing training data, and various approaches have been proposed for this method. In practical situations where these methods are employed, it is often the case that the data distributions differ between the development phase and the deployment phase, with the latter being unknown. Thus, it is challenging to select an effective subset of training data that performs well across all deployment scenarios. We therefore propose Distributionally Robust Coreset Selection (DRCS). DRCS theoretically derives an estimate of the upper bound for the worst-case test error, assuming that the future covariate distribution may deviate within a defined range from the training distribution. Furthermore, by selecting instances in a way that suppresses the estimate of the upper bound for the worst-case test error, DRCS achieves distributionally robust training instance selection. This study is primarily applicable to convex training computation, but we demonstrate that it can also be applied to deep learning under appropriate approximations. In this paper, we focus on covariate shift, a type of data distribution shift, and demonstrate the effectiveness of DRCS through experiments.

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.