Data scale has been acknowledged as a crucial factor for enhancing the generalization and effectiveness of pre-training models. While existing methods of multivariate time series pre-training are primarily limited to a single specific dataset, scaling to a larger scenario that includes multiple diverse datasets (e.g., multi-region data) remains a substantial challenge. In this paper, we present a novel Decoupled Spatial-Temporal Representation Learning (DeSTR) framework to serve as the backbone network for investigating the data scaling capability of multivariate time series pre-training architectures. Specifically, DeSTR utilizes two separate encoders to capture both the temporal dynamics within each time series and the spatial correlations among multiple variables. The obtained representations of distinct modalities are then fed into a Spatial-Guided Temporal Transformer to equip the temporal features with spatial discriminative information. Moreover, we employ masked autoencoding as the foundational pre-training framework and introduce spacetime-agnostic augmentation to improve robustness and facilitate implicit spatiotemporal modeling. Finally, we successfully pre-train a unified time series representation learning framework on real-world datasets from three different cities. Extensive experiments are carried out on various downstream tasks to validate the performance of DeSTR, compared with three categories of state-of-the-art baselines: deep sequential models, spatial-temporal graph neural networks, and time series representation learning methods. The results clearly demonstrate the advantages of scaling multivariate time series pre-training to multiple datasets, highlighting the effectiveness of DeSTR as a general spatiotemporal learner.

Drug discovery often relies on the successful prediction of protein-ligand binding affinity. Recent advances have shown great promise in applying graph neural networks (GNNs) for better affinity prediction by learning the representations of protein-ligand complexes. However, existing solutions usually treat protein-ligand complexes as topological graph data, thus the 3D geometry-based biomolecular structural information is not fully utilized. The essential intermolecular interactions with long-range dependencies, including type-wise interactions and molecule-wise interactions, are also neglected in GNN models. To this end, we propose a geometry-aware interactive graph neural network (GIaNt) which consists of two components: 3D geometric graph learning network (3DG-Net) and pairwise interactive learning network (Pi-Net). Specifically,3DG-Netiteratively performs the node-edge interaction process to update embeddings of nodes and edges in a unified framework while preserving the 3D geometric factors among atoms, including spatial distance, polar angle and dihedral angle information in 3D space. Moreover,Pi-Netis adopted to incorporate both element type-level and molecule-level interactions. Specially, interactive edges are gathered with a subsequent reconstruction loss to reflect the global type-level interactions. Meanwhile, a pairwise attentive pooling scheme is designed to identify the critical interactive atoms for complex representation learning from a semantic view. An exhaustive experimental study on two benchmarks verifies the superiority ofGIaNt.

Finding multiple temporal relationships among locations can benefit a bunch of urban applications, such as dynamic offline advertising and smart public transport planning. While some efforts have been made on finding static relationships among locations, little attention is focused on studying time-aware location relationships. Indeed, abundant location-based human activities are time-varying and the availability of these data enables a new paradigm for understanding the dynamic relationships in a period among connective locations. To this end, we propose to study a new problem, namely multi-Temporal relationship inference among locations (Trial for short), where the major challenge is how to integrate dynamic and geographical influence under the relationship sparsity constraint. Specifically, we propose a solution to Trial with a graph learning scheme, which includes a spatially evolving graph neural network (SEENet) with two collaborative components: spatially evolving graph convolution module (SEConv) and spatially evolving self-supervised learning strategy (SE-SSL). SEConv performs the intra-time aggregation and inter-time propagation to capture the multifaceted spatially evolving contexts from the view of location message passing. In addition, SE-SSL designs time-aware self-supervised learning tasks in a global-local manner with additional evolving constraint to enhance the location representation learning and further handle the relationship sparsity. Finally, experiments on four real-world datasets demonstrate the superiority of our method over several state-of-the-art approaches.

Competition between Points of Interest (POIs) refers to the situation in which two POIs directly or indirectly provide similar services to secure businesses. A large portion of prior studies on competition analysis focuses on mining textual data, e.g., news articles and social comments. However, the increasing availability of human mobility and mobile query data enables a new paradigm for analyzing the competitive relationships among POIs, which remains largely unexplored. To this end, in this paper, we attempt to mine large-scale online map search query data for better understanding POI competitive relationships. Based on a co-query POI graph built from the map search query data, we develop a novel neural graphlet-based prediction framework to predict the competitive relationships among POIs. A unique perspective of our model is to infer latent POI competitive relationships by integrating multiple distinct factors, e.g., graphlet structure, geographical distance, and regional features, reflected in map search query data and POI data. Finally, we conduct extensive experiments on real-world datasets to demonstrate the effectiveness of the proposed framework, and show that our framework outperforms all baselines with a significant margin in all evaluation metrics.

Drug discovery often relies on the successful prediction of protein-ligand binding affinity. Recent advances have shown great promise in applying graph neural networks (GNNs) for better affinity prediction by learning the representations of protein-ligand complexes. However, existing solutions usually treat protein-ligand complexes as topological graph data, thus the biomolecular structural information is not fully utilized. The essential long-range interactions among atoms are also neglected in GNN models. To this end, we propose a structure-aware interactive graph neural network (SIGN) which consists of two components: polar-inspired graph attention layers (PGAL) and pairwise interactive pooling (PiPool). Specifically, PGAL iteratively performs the node-edge aggregation process to update embeddings of nodes and edges while preserving the distance and angle information among atoms. Then, PiPool is adopted to gather interactive edges with a subsequent reconstruction loss to reflect the global interactions. Exhaustive experimental study on two benchmarks verifies the superiority of SIGN.

The competitive relationship of Points of Interest (POIs) refers to the degree of competition between two POIs for business opportunities from third parties in an urban area. Existing studies for competitive analysis usually focus on mining competitive relationships of entities, such as companies or products, from textual data. However, there are few studies which have a focus on competitive analysis for POIs. Indeed, the growing availability of user behavior data about POIs, such as POI reviews and human mobility data, enables a new paradigm for understanding the competitive relationships among POIs. To this end, in this paper, we study how to predict the POI competitive relationship. Along this line, a very first challenge is how to integrate heterogeneous user behavior data with the spatial features of POIs. As a solution, we first build a heterogeneous POI information network (HPIN) from POI reviews and map search data. Then, we develop a graph neural network-based deep learning framework, named DeepR, for POI competitive relationship prediction based on HPIN. Specifically, DeepR contains two components: a spatial adaptive graph neural network (SA-GNN) and a POI pairwise knowledge extraction learning (PKE) model. The SA-GNN is a novel GNN architecture with incorporating POI's spatial information and location distribution by a specially designed spatial oriented aggregation layer and spatial-dependency attentive propagation mechanism. In addition, PKE is devised to distill the POI pairwise knowledge in HPIN being useful for relationship prediction into condensate vectors with relational graph convolution and cross attention. Finally, extensive experiments on two real-world datasets demonstrate the effectiveness of our method.

Existing spatial object recommendation algorithms generally treat objects identically when ranking them. However, spatial objects often cover different levels of spatial granularity and thereby are heterogeneous. For example, one user may prefer to be recommended a region (say Manhattan), while another user might prefer a venue (say a restaurant). Even for the same user, preferences can change at different stages of data exploration. In this paper, we study how to support top-k spatial object recommendations at varying levels of spatial granularity, enabling spatial objects at varying granularity, such as a city, suburb, or building, as a Point of Interest (POI). To solve this problem, we propose the use of a POI tree, which captures spatial containment relationships between POIs. We design a novel multi-task learning model called MPR (short for Multi-level POI Recommendation), where each task aims to return the top-k POIs at a certain spatial granularity level. Each task consists of two subtasks: (i) attribute-based representation learning; (ii) interaction-based representation learning. The first subtask learns the feature representations for both users and POIs, capturing attributes directly from their profiles. The second subtask incorporates user-POI interactions into the model. Additionally, MPR can provide insights into why certain recommendations are being made to a user based on three types of hints: user-aspect, POI-aspect, and interaction-aspect. We empirically validate our approach using two real-life datasets, and show promising performance improvements over several state-of-the-art methods.