Bowen Liu

Runqiu Shu, Bowen Liu, Zhaoping Xiong et al.

Molecular docking is an important tool for structure-based drug design, accelerating the efficiency of drug development. Complex and dynamic binding processes between proteins and small molecules require searching and sampling over a wide spatial range. Traditional docking by searching for possible binding sites and conformations is computationally complex and results poorly under blind docking. Quantum-inspired algorithms combining quantum properties and annealing show great advantages in solving combinatorial optimization problems. Inspired by this, we achieve an improved in blind docking by using quantum-inspired combined with gradients learned by deep learning in the encoded molecular space. Numerical simulation shows that our method outperforms traditional docking algorithms and deep learning-based algorithms over 10\%. Compared to the current state-of-the-art deep learning-based docking algorithm DiffDock, the success rate of Top-1 (RMSD<2) achieves an improvement from 33\% to 35\% in our same setup. In particular, a 6\% improvement is realized in the high-precision region(RMSD<1) on molecules data unseen in DiffDock, which demonstrates the well-generalized of our method.

Bowen Liu, Wei Liu, Siang Chen et al.

The goal of object pose estimation is to visually determine the pose of a specific object in the RGB-D input. Unfortunately, when faced with new categories, both instance-based and category-based methods are unable to deal with unseen objects of unseen categories, which is a challenge for pose estimation. To address this issue, this paper proposes a method to introduce geometric features for pose estimation of point clouds without requiring category information. The method is based only on the patch feature of the point cloud, a geometric feature with rotation invariance. After training without category information, our method achieves as good results as other category-based methods. Our method successfully achieved pose annotation of no category information instances on the CAMERA25 dataset and ModelNet40 dataset.