Lu Lin

Songtao Liu, Zhengkai Tu, Minkai Xu et al.

Retrosynthetic planning aims to devise a complete multi-step synthetic route from starting materials to a target molecule. Current strategies use a decoupled approach of single-step retrosynthesis models and search algorithms, taking only the product as the input to predict the reactants for each planning step and ignoring valuable context information along the synthetic route. In this work, we propose a novel framework that utilizes context information for improved retrosynthetic planning. We view synthetic routes as reaction graphs and propose to incorporate context through three principled steps: encode molecules into embeddings, aggregate information over routes, and readout to predict reactants. Our approach is the first attempt to utilize in-context learning for retrosynthesis prediction in retrosynthetic planning. The entire framework can be efficiently optimized in an end-to-end fashion and produce more practical and accurate predictions. Comprehensive experiments demonstrate that by fusing in the context information over routes, our model significantly improves the performance of retrosynthetic planning over baselines that are not context-aware, especially for long synthetic routes. Code is available at https://github.com/SongtaoLiu0823/FusionRetro.

Yujia Wang, Lu Lin, Jinghui Chen

Federated learning is a machine learning training paradigm that enables clients to jointly train models without sharing their own localized data. However, the implementation of federated learning in practice still faces numerous challenges, such as the large communication overhead due to the repetitive server-client synchronization and the lack of adaptivity by SGD-based model updates. Despite that various methods have been proposed for reducing the communication cost by gradient compression or quantization, and the federated versions of adaptive optimizers such as FedAdam are proposed to add more adaptivity, the current federated learning framework still cannot solve the aforementioned challenges all at once. In this paper, we propose a novel communication-efficient adaptive federated learning method (FedCAMS) with theoretical convergence guarantees. We show that in the nonconvex stochastic optimization setting, our proposed FedCAMS achieves the same convergence rate of $O(\frac{1}{\sqrt{TKm}})$ as its non-compressed counterparts. Extensive experiments on various benchmarks verify our theoretical analysis.

Lu Lin, Jinghui Chen, Hongning Wang

Graph contrastive learning (GCL), as an emerging self-supervised learning technique on graphs, aims to learn representations via instance discrimination. Its performance heavily relies on graph augmentation to reflect invariant patterns that are robust to small perturbations; yet it still remains unclear about what graph invariance GCL should capture. Recent studies mainly perform topology augmentations in a uniformly random manner in the spatial domain, ignoring its influence on the intrinsic structural properties embedded in the spectral domain. In this work, we aim to find a principled way for topology augmentations by exploring the invariance of graphs from the spectral perspective. We develop spectral augmentation which guides topology augmentations by maximizing the spectral change. Extensive experiments on both graph and node classification tasks demonstrate the effectiveness of our method in self-supervised representation learning. The proposed method also brings promising generalization capability in transfer learning, and is equipped with intriguing robustness property under adversarial attacks. Our study sheds light on a general principle for graph topology augmentation.

Songtao Liu, Rex Ying, Hanze Dong et al.

Graph Neural Networks (GNNs), which aggregate features from neighbors, are widely used for graph-structured data processing due to their powerful representation learning capabilities. It is generally believed that GNNs can implicitly remove the non-predictive noises. However, the analysis of implicit denoising effect in graph neural networks remains open. In this work, we conduct a comprehensive theoretical study and analyze when and why the implicit denoising happens in GNNs. Specifically, we study the convergence properties of noise matrix. Our theoretical analysis suggests that the implicit denoising largely depends on the connectivity, the graph size, and GNN architectures. Moreover, we formally define and propose the adversarial graph signal denoising (AGSD) problem by extending graph signal denoising problem. By solving such a problem, we derive a robust graph convolution, where the smoothness of the node representations and the implicit denoising effect can be enhanced. Extensive empirical evaluations verify our theoretical analyses and the effectiveness of our proposed model.

Yuanpu Cao, Lu Lin, Jinghui Chen

Deep learning-based industrial anomaly detection models have achieved remarkably high accuracy on commonly used benchmark datasets. However, the robustness of those models may not be satisfactory due to the existence of adversarial examples, which pose significant threats to the practical deployment of deep anomaly detectors. Recently, it has been shown that diffusion models can be used to purify the adversarial noises and thus build a robust classifier against adversarial attacks. Unfortunately, we found that naively applying this strategy in anomaly detection (i.e., placing a purifier before an anomaly detector) will suffer from a high anomaly miss rate since the purifying process can easily remove both the anomaly signal and the adversarial perturbations, causing the later anomaly detector failed to detect anomalies. To tackle this issue, we explore the possibility of performing anomaly detection and adversarial purification simultaneously. We propose a simple yet effective adversarially robust anomaly detection method, \textit{AdvRAD}, that allows the diffusion model to act both as an anomaly detector and adversarial purifier. We also extend our proposed method for certified robustness to $l_2$ norm bounded perturbations. Through extensive experiments, we show that our proposed method exhibits outstanding (certified) adversarial robustness while also maintaining equally strong anomaly detection performance on par with the state-of-the-art methods on industrial anomaly detection benchmark datasets.

Songtao Liu, Jinghui Chen, Tianfan Fu et al.

This paper introduces a min-max optimization formulation for the Graph Signal Denoising (GSD) problem. In this formulation, we first maximize the second term of GSD by introducing perturbations to the graph structure based on Laplacian distance and then minimize the overall loss of the GSD. By solving the min-max optimization problem, we derive a new variant of the Graph Diffusion Convolution (GDC) architecture, called Graph Adversarial Diffusion Convolution (GADC). GADC differs from GDC by incorporating an additional term that enhances robustness against adversarial attacks on the graph structure and noise in node features. Moreover, GADC improves the performance of GDC on heterophilic graphs. Extensive experiments demonstrate the effectiveness of GADC across various datasets. Code is available at https://github.com/SongtaoLiu0823/GADC.

Lu Lin, Ethan Blaser, Hongning Wang

Graph Convolutional Networks (GCNs) have fueled a surge of research interest due to their encouraging performance on graph learning tasks, but they are also shown vulnerability to adversarial attacks. In this paper, an effective graph structural attack is investigated to disrupt graph spectral filters in the Fourier domain, which are the theoretical foundation of GCNs. We define the notion of spectral distance based on the eigenvalues of graph Laplacian to measure the disruption of spectral filters. We realize the attack by maximizing the spectral distance and propose an efficient approximation to reduce the time complexity brought by eigen-decomposition. The experiments demonstrate the remarkable effectiveness of the proposed attack in both black-box and white-box settings for both test-time evasion attacks and training-time poisoning attacks. Our qualitative analysis suggests the connection between the imposed spectral changes in the Fourier domain and the attack behavior in the spatial domain, which provides empirical evidence that maximizing spectral distance is an effective way to change the graph structural property and thus disturb the frequency components for graph filters to affect the learning of GCNs.