Yupeng Huang

Xinhang Li, Zihao Li, Nan Yang et al.

The expansion of renewable energy could help realizing the goals of peaking carbon dioxide emissions and carbon neutralization. Some existing grid dispatching methods integrating short-term renewable energy prediction and reinforcement learning (RL) have been proved to alleviate the adverse impact of energy fluctuations risk. However, these methods omit the long-term output prediction, which leads to stability and security problems on the optimal power flow. This paper proposes a confidence estimation Transformer for long-term renewable energy forecasting in reinforcement learning-based power grid dispatching (Conformer-RLpatching). Conformer-RLpatching predicts long-term active output of each renewable energy generator with an enhanced Transformer to boost the performance of hybrid energy grid dispatching. Furthermore, a confidence estimation method is proposed to reduce the prediction error of renewable energy. Meanwhile, a dispatching necessity evaluation mechanism is put forward to decide whether the active output of a generator needs to be adjusted. Experiments carried out on the SG-126 power grid simulator show that Conformer-RLpatching achieves great improvement over the second best algorithm DDPG in security score by 25.8% and achieves a better total reward compared with the golden medal team in the power grid dispatching competition sponsored by State Grid Corporation of China under the same simulation environment. Codes are outsourced in https://github.com/buptlxh/Conformer-RLpatching.

YuPeng Huang, Hong Zhang, Siyuan Jiang et al.

Virtual screening, including molecular docking, plays an essential role in drug discovery. Many traditional and machine-learning based methods are available to fulfil the docking task. The traditional docking methods are normally extensively time-consuming, and their performance in blind docking remains to be improved. Although the runtime of docking based on machine learning is significantly decreased, their accuracy is still limited. In this study, we take the advantage of both traditional and machine-learning based methods, and present a method Deep Site and Docking Pose (DSDP) to improve the performance of blind docking. For the traditional blind docking, the entire protein is covered by a cube, and the initial positions of ligands are randomly generated in the cube. In contract, DSDP can predict the binding site of proteins and provide an accurate searching space and initial positions for the further conformational sampling. The docking task of DSDP makes use of the score function and a similar but modified searching strategy of AutoDock Vina, accelerated by implementation in GPUs. We systematically compare its performance with the state-of-the-art methods, including Autodock Vina, GNINA, QuickVina, SMINA, and DiffDock. DSDP reaches a 29.8% top-1 success rate (RMSD < 2 Å) on an unbiased and challenging test dataset with 1.2 s wall-clock computational time per system. Its performances on DUD-E dataset and the time-split PDBBind dataset used in EquiBind, TankBind, and DiffDock are also effective, presenting a 57.2% and 41.8% top-1 success rate with 0.8 s and 1.0 s per system, respectively.