Jian Chu

Xinxing Yang, Genke Yang, Jian Chu

Drug-target binding affinity prediction plays an important role in the early stages of drug discovery, which can infer the strength of interactions between new drugs and new targets. However, the performance of previous computational models is limited by the following drawbacks. The learning of drug representation relies only on supervised data, without taking into account the information contained in the molecular graph itself. Moreover, most previous studies tended to design complicated representation learning module, while uniformity, which is used to measure representation quality, is ignored. In this study, we propose GraphCL-DTA, a graph contrastive learning with molecular semantics for drug-target binding affinity prediction. In GraphCL-DTA, we design a graph contrastive learning framework for molecular graphs to learn drug representations, so that the semantics of molecular graphs are preserved. Through this graph contrastive framework, a more essential and effective drug representation can be learned without additional supervised data. Next, we design a new loss function that can be directly used to smoothly adjust the uniformity of drug and target representations. By directly optimizing the uniformity of representations, the representation quality of drugs and targets can be improved. The effectiveness of the above innovative elements is verified on two real datasets, KIBA and Davis. The excellent performance of GraphCL-DTA on the above datasets suggests its superiority to the state-of-the-art model.

Hongkai Ye, Xin Zhou, Zhepei Wang et al.

In this paper, we propose a lightweight yet effective Topology Guided Kinodynamic planner (TGK-Planner) for quadrotor aggressive flights with limited onboard computing resources. The proposed system follows the traditional hierarchical planning workflow, with novel designs to improve the robustness and efficiency in both the pathfinding and trajectory optimization sub-modules. Firstly, we propose the topology guided graph, which roughly captures the topological structure of the environment and guides the state sampling of a sampling-based kinodynamic planner. In this way, we significantly improve the efficiency of finding a safe and dynamically feasible trajectory. Then, we refine the smoothness and continuity of the trajectory in an optimization framework, which incorporates the homotopy constraint to guarantee the safety of the trajectory. The optimization program is formulated as a sequence of quadratic programmings (QPs) and can be iteratively solved in a few milliseconds. Finally, the proposed system is integrated into a fully autonomous quadrotor and validated in various simulated and real-world scenarios. Benchmark comparisons show that our method outperforms state-of-the-art methods with regard to efficiency and trajectory quality. Moreover, we will release our code as an open-source package.

Zhepei Wang, Xin Zhou, Chao Xu et al.

With much research has been conducted into trajectory planning for quadrotors, planning with spatial and temporal optimal trajectories in real-time is still challenging. In this paper, we propose a framework for generating large-scale piecewise polynomial trajectories for aggressive autonomous flights, with highlights on its superior computational efficiency and simultaneous spatial-temporal optimality. Exploiting the implicitly decoupled structure of the planning problem, we conduct alternating minimization between boundary conditions and time durations of trajectory pieces. In each minimization phase, we leverage the algebraic convenience of the sub-problem to escape poor local minima and achieve the lowest time consumption. Theoretical analysis for the global/local convergence rate of our proposed method is provided. Moreover, based on polynomial theory, an extremely fast feasibility check method is designed for various kinds of constraints. By incorporating the method into our alternating structure, a constrained minimization algorithm is constructed to optimize trajectories on the premise of feasibility. Benchmark evaluation shows that our algorithm outperforms state-of-the-art methods regarding efficiency, optimality, and scalability. Aggressive flight experiments in a limited space with dense obstacles are presented to demonstrate the performance of the proposed algorithm. We release our implementation as an open-source ros-package.