Molecular fragments play a crucial role in molecular property prediction. However, most existing deep learning approaches rely heavily on expert-defined substructural patterns, limiting their ability to identify novel or latent fragments. This constraint reduces the generalizability and applicability of molecular fragments in molecular representation learning. In this study, we propose the Molecular Multi-view Pre-training model with Adaptive Fragment Mining (MMP-AFM), a unified framework that facilitates the seamless integration of molecular structural information. MMP-AFM formulates fragment discovery as a combinatorial optimization problem, using description length as the objective to enable adaptive extraction of molecular fragments and dynamic construction of a fragment library. Additionally, we design a molecular multi-view self-supervised pretraining framework that aligns features from the fragment, global, and data augmentation views, ensuring a comprehensive integration of molecular substructural information. Finally, the MMP-AFM is applied to both molecular classification and regression tasks. Experimental results demonstrate that MMP-AFM consistently outperforms existing methods across multiple tasks, highlighting its broad applicability and efficiency.

In Open-set Supervised Anomaly Detection (OSAD), the existing methods typically generate pseudo anomalies to compensate for the scarcity of observed anomaly samples, while overlooking critical priors of normal samples, leading to less effective discriminative boundaries. To address this issue, we propose a Distribution Prototype Diffusion Learning (DPDL) method aimed at enclosing normal samples within a compact and discriminative distribution space. Specifically, we construct multiple learnable Gaussian prototypes to create a latent representation space for abundant and diverse normal samples and learn a Schrödinger bridge to facilitate a diffusive transition toward these prototypes for normal samples while steering anomaly samples away. Moreover, to enhance inter-sample separation, we design a dispersion feature learning way in hyper-spherical space, which benefits the identification of out-of-distribution anomalies. Experimental results demonstrate the effectiveness and superiority of our proposed DPDL, achieving state-of-the-art performance on 9 public datasets.

Multi‐view learning has emerged as a pivotal research area driven by the growing heterogeneity of real‐world data, and graph neural network-based models, modeling multi-view data as multi-view graphs, have achieved remarkable performance by revealing its deep semantics. However, by assuming cross‐view consistency, most approaches collect not only task-relevant (determinative) semantics but also symbiotic yet task-irrelevant (incidental) factors are collected to obscure model inference. Furthermore, these approaches often lack rigorous theoretical analysis that bridges training data to test data. To address these issues, we propose Target-oriented Graph Neural Network (TGNN), a novel framework that goes beyond traditional consistency by prioritizing task-relevant information, ensuring alignment with the target. Specifically, TGNN employs a class-level dual-objective loss to minimize the classification similarity between determinative and incidental factors, accentuating the former while suppressing the latter during model inference. Meanwhile, to ensure consistency between the learned semantics and predictions in representation learning, we introduce a penalty term that aims to amplify the divergence between these two types of factors. Furthermore, we derive an upper bound on the loss discrepancy between training and test data, providing formal guarantees for generalization to test domains. Extensive experiments conducted on three types of multi-view datasets validate the superiority of TGNN.

Multi-domain task incremental learning (MTIL) demands models to master domain-specific expertise while preserving generalization capabilities. Inspired by human lifelong learning, which relies on revisiting, aligning, and integrating past experiences, we propose a Learning and Ensembling Bridge Adapters (LEBA) framework. To facilitate cohesive knowledge transfer across domains, specifically, we propose a continuous-domain bridge adaptation module, leveraging the distribution transfer capabilities of Schrödinger bridge for stable progressive learning. To strengthen memory consolidation, we further propose a progressive knowledge ensemble strategy that revisits past task representations via a diffusion model and dynamically integrates historical adapters. For efficiency, LEBA maintains a compact adapter pool through similarity-based selection and employs learnable weights to align replayed samples with current task semantics. Together, these components effectively mitigate catastrophic forgetting and enhance generalization across tasks. Extensive experiments across multiple benchmarks validate the effectiveness and superiority of LEBA over state-of-the-art methods.

The non-Euclidean geometry inherent in graph structures fundamentally impedes cross-graph knowledge transfer. Drawing inspiration from texture transfer in computer vision, we pioneer topological primitives as transferable semantic units for graph structural knowledge. To address three critical barriers - the absence of specialized benchmarks, aligned semantic representations, and systematic transfer methodologies - we present G²SN-Transfer, a unified framework comprising: (i) TopoGraph-Mapping that transforms non-Euclidean graphs into transferable sequences via topological primitive distribution dictionaries; (ii) G²SN, a dual-stream architecture learning text-topology aligned representations through contrastive alignment; and (iii) AdaCross-Transfer, a data-adaptive knowledge transfer mechanism leveraging cross-attention for both full-parameter and parameter-frozen scenarios. Particularly, G²SN is a dual-stream sequence network driven by ordinary differential equations, and our theoretical analysis establishes the convergence guarantee of G²SN. We construct STA-18, the first large-scale benchmark with aligned topological primitive-text pairs across 18 diverse graph datasets. Comprehensive evaluations demonstrate that G²SN achieves state-of-the-art performance on four structural learning tasks (average 3.2\% F1-score improvement), while our transfer method yields consistent enhancements across 13 downstream tasks (5.2\% average gains) including 10 large-scale graph datasets. The datasets and code are available at https://anonymous.4open.science/r/UGSKT-C10E/.

Irregular data in the real world are usually organized as heterogeneous graphs consisting of multiple types of nodes and edges. However, current heterogeneous graph research confronts three fundamental challenges: i) Benchmark Deficiency, ii) Semantic Disalignment, and iii) Propagation Degradation. In this paper, we construct a large-scale, universal, and joint multi-domain heterogeneous graph dataset named UniHG to facilitate heterogeneous graph representation learning and cross-domain knowledge mining. Overall, UniHG contains 77.31 million nodes and 564 million directed edges with thousands of labels and attributes, which is currently the largest universal heterogeneous graph dataset available to the best of our knowledge. To perform effective learning and provide comprehensively benchmarks on UniHG , two key measures are taken, including i) the semantic alignment strategy for multi-attribute entities, which projects the feature description of multi-attribute nodes and edges into a common embedding space to facilitate information aggregation; ii) proposing the novel Heterogeneous Graph Decoupling (HGD) framework with a specifically designed Anisotropy Feature Propagation (AFP) module for learning effective multi-hop anisotropic propagation kernels. These two strategies enable efficient information propagation among a tremendous number of multi-attribute entities and meanwhile mine multi-attribute association adaptively through the multi-hop aggregation in large-scale heterogeneous graphs. Comprehensive benchmark results demonstrate that our model significantly outperforms existing methods with an accuracy improvement of 28.93\%. And the UniHG can facilitate downstream tasks, achieving an NDCG@20 improvement rate of 11.48\% and 11.71\%. The UniHG dataset and benchmark codes have been released at https://anonymous.4open.science/r/UniHG-AA78.

High reliability and creativity remain key goals for AI-driven de novo molecule design. In this work, we propose a fragment-driven progressive alternating diffusion (FDPAD) framework in a coarse-to-fine generation mode. By modeling molecules as fragment-structured graphs, FDPAD entails a progressive discrete diffusion process by randomly walking some sequences of fragment-structured units (FSU), thereby mitigating combinatorial complexities and facilitating the synthesis of intricate macroscopic structures. To delve deeper internal structures of FSU, we design two distinct diffusion processes: the conditioned fragment diffusion (CFD) and the inter-fragment bond diffusion (IBD). In CFD, a string-based diffusion probability model is proposed to enrich the diversity of fragments, leveraging the partially-generated molecule as condition. And in IBD, a graph-based diffusion model upon bond-related atom graph is proposed to boost the prediction of intricate chemical bond connections among molecular fragments. Through the interleaving of CFD and IBD processes, our model outperforms state-of-the-art algorithms in de novo molecular generation, particularly in generating novel and unique molecules.

Recently, the diffusion-based generative paradigm has achieved impressive general image generation capabilities with text prompts due to its accurate distribution modeling and stable training process. However, generating diverse remote sensing (RS) images that are tremendously different from general images in terms of scale and perspective remains a formidable challenge due to the lack of a comprehensive remote sensing image generation dataset with various modalities, ground sample distances (GSD), and scenes. In this paper, we propose a Multi-modal, Multi-GSD, Multi-scene Remote Sensing (MMM-RS) dataset and benchmark for text-to-image generation in diverse remote sensing scenarios. Specifically, we first collect nine publicly available RS datasets and conduct standardization for all samples. To bridge RS images to textual semantic information, we utilize a large-scale pretrained vision-language model to automatically output text prompts and perform hand-crafted rectification, resulting in information-rich text-image pairs (including multi-modal images). In particular, we design some methods to obtain the images with different GSD and various environments (e.g., low-light, foggy) in a single sample. With extensive manual screening and refining annotations, we ultimately obtain a MMM-RS dataset that comprises approximately 2.1 million text-image pairs. Extensive experimental results verify that our proposed MMM-RS dataset allows off-the-shelf diffusion models to generate diverse RS images across various modalities, scenes, weather conditions, and GSD. The dataset is available at https://github.com/ljl5261/MMM-RS.