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.

Electric Vehicle (EV) has become preferable choices in modern transportation system due to its environmental and energy sustainability. However, in many large cities, EV drivers often fail to find proper spots for charging because of the limited charging infrastructures and spatiotemporally unbalanced charging demands. Indeed, the recent emergence of deep reinforcement learning provides great potential to improve charging experience over long-term horizons. In this paper, we propose RLCharge for intelligent EV charging station recommendation by jointly considering various long-term spatiotemporal factors. Specifically, by regarding each charging station as an agent, we formulate the problem as a multi-objective multi-agent reinforcement learning task. We first develop a multi-agent actor-critic framework with centralized training decentralized execution. Particularly, we propose a tailor designed centralized attentive critic with the delayed access strategy to coordinate the recommendation between geo-distributed agents during centralized training. Besides, we propose the spatio-temporal heterogeneous graph convolution module to handle the partial observability problem during decentralized execution. After that, to effectively optimize multiple divergent objectives, we develop a dynamic gradient re-weighting strategy to adaptively guide the optimization direction, and propose an adaptive imitation learning scheme to further accelerate and stabilize the policy convergence. Finally, extensive experiments on two real-world datasets demonstrate that RLCHARGE achieves the best comprehensive performance compared with ten baseline approaches.

Travel time estimation (TTE) is one of the most critical modules at Baidu Maps, which plays a vital role in intelligent transportation services such as route planning and navigation. During the driving en route, the navigation system of Baidu Maps can provide real-time estimations on when a user will arrive at the destination. It automatically recalculates and updates the remaining travel time from the driver's current position to the destination (hereafter referred to as remaining route) every few minutes. The previously deployed TTE model at Baidu Maps, i.e., ConSTGAT, takes the remaining route as well as the current time as input and provides the corresponding estimated time of arrival. However, it ignores the route that has been already traveled from the origin to the driver's current position (hereafter referred to as traveled route), which could contribute to improving the accuracy of time estimation. In this work, we believe that the traveled route conveys valuable evidence that could facilitate the modeling of driving preference and take that into consideration for the task of en route travel time estimation (ER-TTE). This task is non-trivial because it requires adapting fast to a user's driving preference using a few observed behaviors in the traveled route. To this end, we frame ER-TTE as a few-shot learning problem and consider the observed behaviors in the traveled route as training examples while the future behaviors in the remaining route as test examples. To tackle the few-shot learning problem, we propose a novel model-based meta-learning approach, called SSML, to learn the meta-knowledge so as to fast adapt to a user's driving preference and improve the time estimation of the remaining route. SSML leverages the technique of self-supervised learning, which is equivalent to generating a significant number of synthetic learning tasks, to further improve the performance. Extensive offline tests conducted on large-scale real-world datasets collected from Baidu Maps demonstrate the superiority of SSML. The online tests before deploying in production were successfully performed, which confirms the practical applicability of SSML.

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.

Electric Vehicle (EV) has become a preferable choice in the modern transportation system due to its environmental and energy sustainability. However, in many large cities, EV drivers often fail to find the proper spots for charging, because of the limited charging infrastructures and the spatiotemporally unbalanced charging demands. Indeed, the recent emergence of deep reinforcement learning provides great potential to improve the charging experience from various aspects over a long-term horizon. In this paper, we propose a framework, named Multi-Agent Spatio-Temporal Reinforcement Learning (Master), for intelligently recommending public accessible charging stations by jointly considering various long-term spatiotemporal factors. Specifically, by regarding each charging station as an individual agent, we formulate this problem as a multi-objective multi-agent reinforcement learning task. We first develop a multi-agent actor-critic framework with the centralized attentive critic to coordinate the recommendation between geo-distributed agents. Moreover, to quantify the influence of future potential charging competition, we introduce a delayed access strategy to exploit the knowledge of future charging competition during training. After that, to effectively optimize multiple learning objectives, we extend the centralized attentive critic to multi-critics and develop a dynamic gradient re-weighting strategy to adaptively guide the optimization direction. Finally, extensive experiments on two real-world datasets demonstrate that Master achieves the best comprehensive performance compared with nine baseline approaches.

The task of travel time estimation (TTE), which estimates the travel time for a given route and departure time, plays an important role in intelligent transportation systems such as navigation, route planning, and ride-hailing services. This task is challenging because of many essential aspects, such as traffic prediction and contextual information. First, the accuracy of traffic prediction is strongly correlated with the traffic speed of the road segments in a route. Existing work mainly adopts spatial-temporal graph neural networks to improve the accuracy of traffic prediction, where spatial and temporal information is used separately. However, one drawback is that the spatial and temporal correlations are not fully exploited to obtain better accuracy. Second, contextual information of a route, i.e., the connections of adjacent road segments in the route, is an essential factor that impacts the driving speed. Previous work mainly uses sequential encoding models to address this issue. However, it is difficult to scale up sequential models to large-scale real-world services. In this paper, we propose an end-to-end neural framework named ConSTGAT, which integrates traffic prediction and contextual information to address these two problems. Specifically, we first propose a spatial-temporal graph neural network that adopts a novel graph attention mechanism, which is designed to fully exploit the joint relations of spatial and temporal information. Then, in order to efficiently take advantage of the contextual information, we design a computationally efficient model that applies convolutions over local windows to capture a route's contextual information and further employs multi-task learning to improve the performance. In this way, the travel time of each road segment can be computed in parallel and in advance. Extensive experiments conducted on large-scale real-world datasets demonstrate the superiority of ConSTGAT. In addition, ConSTGAT has already been deployed in production at Baidu Maps, and it successfully keeps serving tens of billions of requests every day. This confirms that ConSTGAT is a practical and robust solution for large-scale real-world TTE services.