Lu Zhang

Xuan Li, Zhanke Zhou, Jiangchao Yao et al.

Graph Neural Networks (GNNs) have been widely adopted for drug discovery with molecular graphs. Nevertheless, current GNNs mainly excel in leveraging short-range interactions (SRI) but struggle to capture long-range interactions (LRI), both of which are crucial for determining molecular properties. To tackle this issue, we propose a method to abstract the collective information of atomic groups into a few $\textit{Neural Atoms}$ by implicitly projecting the atoms of a molecular. Specifically, we explicitly exchange the information among neural atoms and project them back to the atoms' representations as an enhancement. With this mechanism, neural atoms establish the communication channels among distant nodes, effectively reducing the interaction scope of arbitrary node pairs into a single hop. To provide an inspection of our method from a physical perspective, we reveal its connection to the traditional LRI calculation method, Ewald Summation. The Neural Atom can enhance GNNs to capture LRI by approximating the potential LRI of the molecular. We conduct extensive experiments on four long-range graph benchmarks, covering graph-level and link-level tasks on molecular graphs. We achieve up to a 27.32% and 38.27% improvement in the 2D and 3D scenarios, respectively. Empirically, our method can be equipped with an arbitrary GNN to help capture LRI. Code and datasets are publicly available in https://github.com/tmlr-group/NeuralAtom.

Xiao Han, Lu Zhang, Yongkai Wu et al.

Ensuring fairness in anomaly detection models has received much attention recently as many anomaly detection applications involve human beings. However, existing fair anomaly detection approaches mainly focus on association-based fairness notions. In this work, we target counterfactual fairness, which is a prevalent causation-based fairness notion. The goal of counterfactually fair anomaly detection is to ensure that the detection outcome of an individual in the factual world is the same as that in the counterfactual world where the individual had belonged to a different group. To this end, we propose a counterfactually fair anomaly detection (CFAD) framework which consists of two phases, counterfactual data generation and fair anomaly detection. Experimental results on a synthetic dataset and two real datasets show that CFAD can effectively detect anomalies as well as ensure counterfactual fairness.