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Identifying the interaction targets of bioactive compounds is a foundational element for deciphering their pharmacological effects. Target prediction algorithms equip researchers with an effective tool to rapidly scope and explore potential targets. Here, we introduce the COMET, a multi-technological modular target prediction tool that provides comprehensive predictive insights, including similar active compounds, three-dimensional predicted binding modes, and probability scores, all within an average processing time of less than 10 minutes per task. With meticulously curated data, the COMET database encompasses 990,944 drug-target interaction pairs and 45,035 binding pockets, enabling predictions for 2,685 targets, which span confirmed and exploratory therapeutic targets for human diseases. In comparative testing using datasets from ChEMBL and BindingDB, COMET outperformed five other well-known algorithms, offering nearly an 80% probability of accurately identifying at least one true target within the top 15 predictions for a given compound. COMET also features a user-friendly web server, accessible freely at https://www.pdbbind-plus.org.cn/comet.

Databases are increasingly embracing AI to provide autonomous system optimization and intelligent in-database analytics, aiming to relieve end-user burdens across various industry sectors. Nonetheless, most existing approaches fail to account for the dynamic nature of databases, which renders them ineffective for real-world applications characterized by evolving data and workloads. This paper introduces NeurDB, an AI-powered autonomous database that deepens the fusion of AI and databases with adaptability to data and workload drift. NeurDB establishes a new in-database AI ecosystem that seamlessly integrates AI workflows within the database. This integration enables efficient and effective in-database AI analytics and fast-adaptive learned system components. Empirical evaluations demonstrate that NeurDB substantially outperforms existing solutions in managing AI analytics tasks, with the proposed learned components more effectively handling environmental dynamism than state-of-the-art approaches.

Spatiotemporal time series forecasting plays a key role in a wide range of real-world applications. While significant progress has been made in this area, fully capturing and leveraging spatiotemporal heterogeneity remains a fundamental challenge. Therefore, we propose a novel Heterogeneity-Informed Meta-Parameter Learning scheme. Specifically, our approach implicitly captures spatiotemporal heterogeneity through learning spatial and temporal embeddings, which can be viewed as a clustering process. Then, a novel spatiotemporal meta-parameter learning paradigm is proposed to learn spatiotemporal-specific parameters from meta-parameter pools, which is informed by the captured heterogeneity. Based on these ideas, we develop a Heterogeneity-Informed Spatiotemporal Meta-Network (HimNet) for spatiotemporal time series forecasting. Extensive experiments on five widely-used benchmarks demonstrate our method achieves state-of-the-art performance while exhibiting superior interpretability. Our code is available at https://github.com/XDZhelheim/HimNet., Comment: Published in KDD'24 Research Track

Spatiotemporal forecasting techniques are significant for various domains such as transportation, energy, and weather. Accurate prediction of spatiotemporal series remains challenging due to the complex spatiotemporal heterogeneity. In particular, current end-to-end models are limited by input length and thus often fall into spatiotemporal mirage, i.e., similar input time series followed by dissimilar future values and vice versa. To address these problems, we propose a novel self-supervised pre-training framework Spatial-Temporal-Decoupled Masked Pre-training (STD-MAE) that employs two decoupled masked autoencoders to reconstruct spatiotemporal series along the spatial and temporal dimensions. Rich-context representations learned through such reconstruction could be seamlessly integrated by downstream predictors with arbitrary architectures to augment their performances. A series of quantitative and qualitative evaluations on six widely used benchmarks (PEMS03, PEMS04, PEMS07, PEMS08, METR-LA, and PEMS-BAY) are conducted to validate the state-of-the-art performance of STD-MAE. Codes are available at https://github.com/Jimmy-7664/STD-MAE., Comment: Accepted at IJCAI-2024 Main Track