Fang Sun

Fang Sun, Zhihao Zhan, Hongyu Guo et al.

Designing molecules that bind to specific target proteins is a fundamental task in drug discovery. Recent models leverage geometric constraints to generate ligand molecules that bind cohesively with specific protein pockets. However, these models cannot effectively generate 3D molecules with 2D skeletal curtailments and property constraints, which are pivotal to drug potency and development. To tackle this challenge, we propose GraphVF, a variational flow-based framework that combines 2D topology and 3D geometry, for controllable generation of binding 3D molecules. Empirically, our method achieves state-of-the-art binding affinity and realistic sub-structural layouts for protein-specific generation. In particular, GraphVF represents the first controllable geometry-aware, protein-specific molecule generation method, which can generate binding 3D molecules with tailored sub-structures and physio-chemical properties. Our code is available at https://github.com/Franco-Solis/GraphVF-code.

Yifang Qin, Yifan Wang, Fang Sun et al.

Point-of-Interest (POI) recommendation plays a vital role in various location-aware services. It has been observed that POI recommendation is driven by both sequential and geographical influences. However, since there is no annotated label of the dominant influence during recommendation, existing methods tend to entangle these two influences, which may lead to sub-optimal recommendation performance and poor interpretability. In this paper, we address the above challenge by proposing DisenPOI, a novel Disentangled dual-graph framework for POI recommendation, which jointly utilizes sequential and geographical relationships on two separate graphs and disentangles the two influences with self-supervision. The key novelty of our model compared with existing approaches is to extract disentangled representations of both sequential and geographical influences with contrastive learning. To be specific, we construct a geographical graph and a sequential graph based on the check-in sequence of a user. We tailor their propagation schemes to become sequence-/geo-aware to better capture the corresponding influences. Preference proxies are extracted from check-in sequence as pseudo labels for the two influences, which supervise the disentanglement via a contrastive loss. Extensive experiments on three datasets demonstrate the superiority of the proposed model.

Fang Sun

Over-smoothing is a severe problem which limits the depth of Graph Convolutional Networks. This article gives a comprehensive analysis of the mechanism behind Graph Convolutional Networks and the over-smoothing effect. The article proposes an upper bound for the occurrence of over-smoothing, which offers insight into the key factors behind over-smoothing. The results presented in this article successfully explain the feasibility of several algorithms that alleviate over-smoothing.

Banglei Guan, Ji Zhao, Zhang Li et al.

In this paper we present four cases of minimal solutions for two-view relative pose estimation by exploiting the affine transformation between feature points and we demonstrate efficient solvers for these cases. It is shown, that under the planar motion assumption or with knowledge of a vertical direction, a single affine correspondence is sufficient to recover the relative camera pose. The four cases considered are two-view planar relative motion for calibrated cameras as a closed-form and a least-squares solution, a closed-form solution for unknown focal length and the case of a known vertical direction. These algorithms can be used efficiently for outlier detection within a RANSAC loop and for initial motion estimation. All the methods are evaluated on both synthetic data and real-world datasets from the KITTI benchmark. The experimental results demonstrate that our methods outperform comparable state-of-the-art methods in accuracy with the benefit of a reduced number of needed RANSAC iterations.