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Danqing Wang, Antonis Antoniades, Kha-Dinh Luong, Edwin Zhang, Mert Kosan, Jiachen Li, Ambuj K. Singh, William Yang Wang, Lei Li 0005

Counterfactual explanations of Graph Neural Networks (GNNs) offer a powerful way to understand data that can naturally be represented by a graph structure. Furthermore, in many domains, it is highly desirable to derive data-driven global explanations or rules that can better explain the high-level properties of the models and data in question. However, evaluating global counterfactual explanations is hard in real-world datasets due to a lack of human-annotated ground truth, which limits their use in areas like molecular sciences. Additionally, the increasing scale of these datasets provides a challenge for random search-based methods. In this paper, we develop a novel global explanation model RLHEX for molecular property prediction. It aligns the counterfactual explanations with human-defined principles, making the explanations more interpretable and easy for experts to evaluate. RLHEX includes a VAE-based graph generator to generate global explanations and an adapter to adjust the latent representation space to human-defined principles. Optimized by Proximal Policy Optimization (PPO), the global explanations produced by RLHEX cover 4.12% more input graphs and reduce the distance between the counterfactual explanation set and the input set by 0.47% on average across three molecular datasets. RLHEX provides a flexible framework to incorporate different human-designed principles into the counterfactual explanation generation process, aligning these explanations with domain expertise. The code and data are released at https://github.com/dqwang122/RLHEX.

Qinghui Sun, Weilun Wang, Yanni Zhu, Shenghuan He, Hao Yi, Zehua Cai, Hong Liu

Large Language Models (LLMs) have demonstrated efficacy in various domains, but deploying these models is economically challenging due to extensive parameter counts. Numerous efforts have been dedicated to reducing the parameter count of these models without compromising performance, employing a technique known as model pruning. Conventional pruning methods assess the significance of weights within individual layers and typically apply uniform sparsity levels across all layers, potentially neglecting the varying significance of each layer. To address this oversight, we first propose a dual-assessment driven pruning strategy that employs both intra-layer metric and global performance metric to comprehensively evaluate the impact of pruning. Then our method leverages an iterative optimization algorithm to find the optimal layer-wise sparsity distribution, thereby minimally impacting model performance. Extensive benchmark evaluations on state-of-the-art LLM architectures such as LLaMAv2 and OPT across a variety of NLP tasks demonstrate the effectiveness of our approach. When applied to the LLaMaV2-7B model with an overall pruning sparsity of 80%, our method achieves a 50% reduction in perplexity compared to the benchmark. The results indicate that our method significantly outperforms existing state-of-the-art methods in preserving performance after pruning.

Huaqing Shao, Lanjun Wang, Yongwei Wang, Qibing Ren, Junchi Yan

Deep visual graph matching (GM) is a challenging combinatorial task that involves finding a permutation matrix that indicates the correspondence between keypoints from a pair of images. Like many learning systems, empirical studies have shown that visual GM is susceptible to adversarial attacks, with reliability issues in downstream applications. To the best of our knowledge, certifying robustness for deep visual GM remains an open challenge with two main difficulties: how to handle the paired inputs together with the heavily non-linear permutation output space (especially at large scale), and how to balance the trade-off between certified robustness and matching performance. Inspired by the randomized smoothing (RS) technique, we propose the Certified Robustness based on the Optimal Smoothing Range Search (CR-OSRS) technique to fulfill the robustness guarantee for deep visual GM. First, unlike conventional RS methods that use isotropic Gaussian distributions for smoothing, we build the smoothed model with paired joint Gaussian distributions, which capture the structural information among keypoints, and mitigate the performance degradation caused by smoothing. For the vast space of the permutation output, we devise a similarity-based partitioning method that can lower the computational complexity and certification difficulty. We then derive a stringent robustness guarantee that links the certified space of inputs to their corresponding fixed outputs. Second, we design a global optimization method to search for optimal joint Gaussian distributions and facilitate a larger certified space and better performance. Third, we apply data augmentation and a similarity-based regularizer in training to enhance smoothed model performance. Lastly, for the high-dimensional and multivariable nature of the certified space, we propose two methods (sampling and marginal radii) to evaluate it. Experimental results on public benchmarks show that our method achieves state-of-the-art certified robustness.

Fred Lu, Ryan R. Curtin, Edward Raff, Francis Ferraro, James Holt

As the size of datasets used in statistical learning continues to grow, distributed training of models has attracted increasing attention. These methods partition the data and exploit parallelism to reduce memory and runtime, but suffer increasingly from communication costs as the data size or the number of iterations grows. Recent work on linear models has shown that a surrogate likelihood can be optimized locally to iteratively improve on an initial solution in a communication-efficient manner. However, existing versions of these methods experience multiple shortcomings as the data size becomes massive, including diverging updates and efficiently handling sparsity. In this work we develop solutions to these problems which enable us to learn a communication-efficient distributed logistic regression model even beyond millions of features. In our experiments we demonstrate a large improvement in accuracy over distributed algorithms with only a few distributed update steps needed, and similar or faster runtimes. Our code is available at https://github.com/FutureComputing4AI/ProxCSL.

Yi Liu 0057, Cong Wang 0001, Xingliang Yuan

Federated Learning (FL) is susceptible to poisoning attacks, wherein compromised clients manipulate the global model by modifying local datasets or sending manipulated model updates. Experienced defenders can readily detect and mitigate the poisoning effects of malicious behaviors using Byzantine-robust aggregation rules. However, the exploration of poisoning attacks in scenarios where such behaviors are absent remains largely unexplored for Byzantine-robust FL. This paper addresses the challenging problem of poisoning Byzantine-robust FL by introducing catastrophic forgetting. To fill this gap, we first formally define generalization error and establish its connection to catastrophic forgetting, paving the way for the development of a clean-label data poisoning attack named BadSampler. This attack leverages only clean-label data (i.e., without poisoned data) to poison Byzantine-robust FL and requires the adversary to selectively sample training data with high loss to feed model training and maximize the model's generalization error. We formulate the attack as an optimization problem and present two elegant adversarial sampling strategies, Top-k sampling, and meta-sampling, to approximately solve it. Additionally, our formal error upper bound and time complexity analysis demonstrate that our design can preserve attack utility with high efficiency. Extensive evaluations on two real-world datasets illustrate the effectiveness and performance of our proposed attacks.

Ming Hu 0003, Zhihao Yue, Xiaofei Xie, Cheng Chen 0015, Yihao Huang 0001, Xian Wei, Xiang Lian 0001, Yang Liu 0003, Mingsong Chen 0001

Although Federated Learning (FL) enables global model training across clients without compromising their raw data, due to the unevenly distributed data among clients, existing Federated Averaging (FedAvg)-based methods suffer from the problem of low inference performance. Specifically, different data distributions among clients lead to various optimization directions of local models. Aggregating local models usually results in a low-generalized global model, which performs worse on most of the clients. To address the above issue, inspired by the observation from a geometric perspective that a well-generalized solution is located in a flat area rather than a sharp area, we propose a novel and heuristic FL paradigm named FedMR (Federated Model Recombination). The goal of FedMR is to guide the recombined models to be trained towards a flat area. Unlike conventional FedAvg-based methods, in FedMR, the cloud server recombines collected local models by shuffling each layer of them to generate multiple recombined models for local training on clients rather than an aggregated global model. Since the area of the flat area is larger than the sharp area, when local models are located in different areas, recombined models have a higher probability of locating in a flat area. When all recombined models are located in the same flat area, they are optimized towards the same direction. We theoretically analyze the convergence of model recombination. Experimental results show that, compared with state-of-the-art FL methods, FedMR can significantly improve the inference accuracy without exposing the privacy of each client.

Yingpeng Du, Ziyan Wang, Zhu Sun 0001, Yining Ma 0001, Hongzhi Liu 0001, Jie Zhang 0002

Recently, much effort has been devoted to modeling users' multi-interests (aka multi-faceted preferences) based on their behaviors, aiming to accurately capture users' complex preferences. Existing methods attempt to model each interest of users through a distinct representation, but these multi-interest representations easily collapse into similar ones due to a lack of effective guidance. In this paper, we propose a generic multi-interest method for sequential recommendation, achieving disentangled representation learning of diverse interests technically and theoretically. To alleviate the collapse issue of multi-interests, we propose to conduct item partition guided by their likelihood of being co-purchased in a global view. It can encourage items in each group to focus on a discriminated interest, thus achieving effective disentangled learning of multi-interests. Specifically, we first prove the theoretical connection between item partition and spectral clustering, demonstrating its effectiveness in alleviating item-level and facet-level collapse issues that hinder existing disentangled methods. To efficiently optimize this problem, we then propose a Markov Random Field (MRF)-based method that samples small-scale sub-graphs from two separate MRFs, thus it can be approximated with a cross-entropy loss and optimized through contrastive learning. Finally, we perform multi-task learning to seamlessly align item partition learning with multi-interest modeling for more accurate recommendation. Experiments on three real-world datasets show that our method significantly outperforms state-of-the-art methods and can flexibly integrate with existing multi-interest models as a plugin to enhance their performances.

Huaming Du, Long Shi 0002, Xingyan Chen, Yu Zhao 0019, Hegui Zhang, Carl Yang 0001, Fuzhen Zhuang, Gang Kou

Temporal graph representation learning has drawn considerable attention in recent years. Most existing works mainly focus on modeling local structural dependencies of temporal graphs. However, underestimating the inherent global structural role information in many real-world temporal graphs inevitably leads to sub-optimal graph representations. To overcome this shortcoming, we propose a novel Role-based Temporal Graph Convolution Network (RTGCN) that fully leverages the global structural role information in temporal graphs. Specifically, RTGCN can effectively capture the static global structural roles by using hypergraph convolution neural networks. To capture the evolution of nodes' structural roles, we further design structural role-based gated recurrent units. Finally, we integrate structural role proximity in our objective function to preserve global structural similarity, further promoting temporal graph representation learning. Experimental results on multiple real-world datasets demonstrate that RTGCN consistently outperforms state-of-the-art temporal graph representation learning methods by significant margins in various temporal link prediction and node classification tasks. Specifically, RTGCN achieves AUC improvement of up to 5.1% for link prediction and F1 improvement of up to 6.2% for new link prediction. In addition, RTGCN achieves AUC improvement up to 4.6% for node classification and 2.7% for structural role classification.

Tong Zhou, Yubo Chen, Pengfei Cao, Kang Liu, Shengping Liu, Jun Zhao

Data is one of the most critical elements in building a large language model. However, existing systems either fail to customize a corpus curation pipeline or neglect to leverage comprehensive corpus assessment for iterative optimization of the curation. To this end, we present a pretraining corpus curation and assessment platform called Oasis — a one-stop system for data quality improvement and quantification with user-friendly interactive interfaces. Specifically, the interactive modular rule filter module can devise customized rules according to explicit feedback. The debiased neural filter module builds the quality classification dataset in a negative-centric manner to remove the undesired bias. The adaptive document deduplication module could execute large-scale deduplication with limited memory resources. These three parts constitute the customized data curation module. And in the holistic data assessment module, a corpus can be assessed in local and global views, with three evaluation means including human, GPT-4, and heuristic metrics. We exhibit a complete process to use Oasis for the curation and assessment of pretraining data. In addition, an 800GB bilingual corpus curated by Oasis is publicly released.

Abdellah Madane, Florent Forest, Hanane Azzag, Mustapha Lebbah, Jérôme Lacaille

We present AESim, a data-driven Aircraft Engine Simulator developed using transformer-based conditional generative adversarial networks. AESim generates samples of aircraft engine sensor measurements over full flights, conditioned on a given flight mission profile representing the flight conditions. It constitutes an essential tool in aircraft engine digital twins, capable of simulating their performance for different flight missions. It allows for comparison of the behavior of different engines under the same operational conditions, simulation of various scenarios for a given engine, facilitating applications like engine behavior analysis, performance limit identification, and optimization of maintenance schedules within a global Prognostics and Health Management (PHM) strategy. It also allows the imputation of missing flight data and addresses confidentiality concerns by generating synthetic flight datasets that can be shared for public research purposes or data challenges.

Matthew J. McIlree, Ciaran McCreesh

Proof logging provides an auditable way of guaranteeing that a solver has produced a correct answer using sound reasoning. This is standard practice for Boolean satisfiability solving, but for constraint programming, a challenge is that every propagator must be able to justify all inferences it performs. Here we demonstrate how to support proof logging for a wide range of previously uncertified global constraints. We do this by showing how to justify every inference that could be performed by the propagation algorithms for two families of generalised extensional constraint: "Smart Table" and "Regular Language Membership".

Susobhan Ghosh, Yongyi Guo, Pei-Yao Hung, Lara Coughlin, Erin Bonar, Inbal Nahum-Shani, Maureen Walton, Susan Murphy

The escalating prevalence of cannabis use, and associated cannabis-use disorder (CUD), poses a significant public health challenge globally. With a notably wide treatment gap, especially among emerging adults (EAs; ages 18-25), addressing cannabis use and CUD remains a pivotal objective within the 2030 United Nations Agenda for Sustainable Development Goals (SDG). In this work, we develop an online reinforcement learning (RL) algorithm called reBandit which will be utilized in a mobile health study to deliver personalized mobile health interventions aimed at reducing cannabis use among EAs. reBandit utilizes random effects and informative Bayesian priors to learn quickly and efficiently in noisy mobile health environments. Moreover, reBandit employs Empirical Bayes and optimization techniques to autonomously update its hyper-parameters online. To evaluate the performance of our algorithm, we construct a simulation testbed using data from a prior study, and compare against commonly used algorithms in mobile health studies. We show that reBandit performs equally well or better than all the baseline algorithms, and the performance gap widens as population heterogeneity increases in the simulation environment, proving its adeptness to adapt to diverse population of study participants.

Chengrui Gao, Haopu Shang, Ke Xue, Dong Li, Chao Qian

Machine learning has been adapted to help solve NP-hard combinatorial optimization problems. One prevalent way is learning to construct solutions by deep neural networks, which has been receiving more and more attention due to the high efficiency and less requirement for expert knowledge. However, many neural construction methods for Vehicle Routing Problems~(VRPs) focus on synthetic problem instances with specified node distributions and limited scales, leading to poor performance on real-world problems which usually involve complex and unknown node distributions together with large scales. To make neural VRP solvers more practical, we design an auxiliary policy that learns from the local transferable topological features, named local policy, and integrate it with a typical construction policy (which learns from the global information of VRP instances) to form an ensemble policy. With joint training, the aggregated policies perform cooperatively and complementarily to boost generalization. The experimental results on two well-known benchmarks, TSPLIB and CVRPLIB, of travelling salesman problem and capacitated VRP show that the ensemble policy significantly improves both cross-distribution and cross-scale generalization performance, and even performs well on real-world problems with several thousand nodes.

Yan Zheng, Song Wu, Junyu Lin, Yazhou Ren, Jing He, Xiaorong Pu, Lifang He

Machine learning based molecular property prediction has been a hot topic in the field of computer aided drug discovery (CADD). However, current MPP methods face two prominent challenges: 1) single-view MPP methods do not sufficiently exploit the complementary information of molecular data across multiple views, generally producing suboptimal performance, and 2) most existing multi-view MPP methods ignore the disparities in data quality among different views, inadvertently introducing the risk of models being overshadowed by inferior views. To address the above challenges, we introduce a novel cross-view contrastive fusion for enhanced molecular property prediction method (MolFuse). First, we extract intricate molecular semantics and structures from both sequence and graph views to leverage the complementarity of multi-view data. Then, MolFuse employs two distinct graphs, the atomic graph and chemical bond graph, to enhance the representation of the molecular graph, allow us to integrate both the fundamental backbone attributes and the nuanced shape characteristics. Notably, we incorporate a dual learning mechanism to refine the initial feature representations, and global features are obtained by maximizing the coherence among diverse view-specific molecular representations for the downstream task. The overall learning processes are combined into a unified optimization problem for iterative training. Experiments on multiple benchmark datasets demonstrate the superiority of our MolFuse.

Yi Xu, Ying Li, Haoyu Luo, Xiaoliang Fan, Xiao Liu

In real-world situations, federated learning often needs to process non-IID (non-independent and identically distributed) data with multiple skews, causing inadequate model performance. Existing federated learning methods mainly focus on addressing the problem with a single skew of non-IID, and hence the performance of global models can be degraded when faced with dual skewed non-IID data caused by heterogeneous label distributions and sample sizes among clients. To address the problem with dual skewed non-IID data, in this paper, we propose a federated learning algorithm based on local graph, named FBLG. Specifically, to address the label distribution skew, we firstly construct a local graph based on clients' local losses and Jensen-Shannon (JS) divergence, so that similar clients can be selected for aggregation to ensure a highly consistent global model. Afterwards, to address the sample size skew, we design the objective function to favor clients with more samples as models trained with more samples tend to carry more useful information. Experiments on four datasets with dual skewed non-IID data demonstrate FBLG outperforms nine baseline methods and achieves up to 9% improvement in accuracy. Simultaneously, both theoretical analysis and experiments show FBLG can converge quickly.

Nannan Wu, Zhuo Kuang, Zengqiang Yan, Li Yu

Due to escalating privacy concerns, federated learning has been recognized as a vital approach for training deep neural networks with decentralized medical data. In practice, it is challenging to ensure consistent imaging quality across various institutions, often attributed to equipment malfunctions affecting a minority of clients. This imbalance in image quality can cause the federated model to develop an inherent bias towards higher-quality images, thus posing a severe fairness issue. In this study, we pioneer the identification and formulation of this new fairness challenge within the context of the imaging quality shift. Traditional methods for promoting fairness in federated learning predominantly focus on balancing empirical risks across diverse client distributions. This strategy primarily facilitates fair optimization across different training data distributions, yet neglects the crucial aspect of generalization. To address this, we introduce a solution termed Federated learning with Inter-client Sharpness Matching (FedISM). FedISM enhances both local training and global aggregation by incorporating sharpness-awareness, aiming to harmonize the sharpness levels across clients for fair generalization. Our empirical evaluations, conducted using the widely-used ICH and ISIC 2019 datasets, establish FedISM's superiority over current state-of-the-art federated learning methods in promoting fairness. Code is available at https://github.com/wnn2000/FFL4MIA.

Zhi Wang, Zhuo Liu, Dong Hu, Tao Jia

Multi-view subspace clustering (MvSC) is one of the most effective methods for understanding and processing high-dimensional data. However, existing MvSC methods still have two shortcomings: (1) they adopt the nuclear norm as the low-rank constraint, which makes it impossible to fully exploit the mutually complementary subspace information, and (2) they do not handle disjoint and confounding points carefully, which may degrade the purity and distinctiveness of cross-view fusion. To address these issues, in this paper we propose a novel MvSC model with nonconvex ℓq regularization. Specially, our proposed model can not only effectively capture the intrinsic global low-rank structure, but also accurately cluster disjoint and confounding data samples into corresponding subspaces. Then, an efficient algorithm is developed with convergence guarantee. Furthermore, we prove that the sequence generated by our proposed algorithm converges to the desirable Karush-Kuhn-Tucker (KKT) critical point. Extensive experiments on various datasets verify the superiority of our proposed model. MATLAB code is available at https://github.com/wangzhi-swu/NLRSC-MvSC.

Xin Liu, Wei Tao, Wei Li, Dazhi Zhan, Jun Wang, Zhisong Pan

Due to its simplicity and efficiency, the first-order gradient method has been extensively employed in training neural networks. Although the optimization problem of the neural network is non-convex, recent research has proved that the first-order method is capable of attaining a global minimum during training over-parameterized neural networks, where the number of parameters is significantly larger than that of training instances. Momentum methods, including the heavy ball (HB) method and Nesterov's accelerated gradient (NAG) method, are the workhorse of first-order gradient methods owning to their accelerated convergence. In practice, NAG often exhibits superior performance than HB. However, current theoretical works fail to distinguish their convergence difference in training neural networks. To fill this gap, we consider the training problem of the two-layer ReLU neural network under over-parameterization and random initialization. Leveraging high-resolution dynamical systems and neural tangent kernel (NTK) theory, our result not only establishes tighter upper bounds of the convergence rate for both HB and NAG, but also provides the first theoretical guarantee for the acceleration of NAG over HB in training neural networks. Finally, we validate our theoretical results on three benchmark datasets.

Zhuohua Li, Maoli Liu, John C. S. Lui

Conversational recommender systems have emerged as a potent solution for efficiently eliciting user preferences. These systems interactively present queries associated with "key terms" to users and leverage user feedback to estimate user preferences more efficiently. Nonetheless, most existing algorithms adopt a centralized approach. In this paper, we introduce FedConPE, a phase elimination-based federated conversational bandit algorithm, where M agents collaboratively solve a global contextual linear bandit problem with the help of a central server while ensuring secure data management. To effectively coordinate all the clients and aggregate their collected data, FedConPE uses an adaptive approach to construct key terms that minimize uncertainty across all dimensions in the feature space. Furthermore, compared with existing federated linear bandit algorithms, FedConPE offers improved computational and communication efficiency as well as enhanced privacy protections. Our theoretical analysis shows that FedConPE is minimax near-optimal in terms of cumulative regret. We also establish upper bounds for communication costs and conversation frequency. Comprehensive evaluations demonstrate that FedConPE outperforms existing conversational bandit algorithms while using fewer conversations.

Ke Hu, Liyao Xiang, Peng Tang, Weidong Qiu

Federated learning (FL) is a machine learning paradigm that aggregates knowledge and utilizes computational power from multiple participants to train a global model. However, a commonplace challenge—non-independent and identically distributed (non-i.i.d.) data across participants—can lead to significant divergence in model updates, thus diminishing training efficacy. In this paper, we propose the Feature Norm Regularized Federated Learning (FNR-FL) algorithm to tackle the non-i.i.d challenge. FNR-FL incorporates class average feature norms into the loss function by a straightforward yet effective regularization strategy. The core idea of FNR-FL is to penalize the deviations in the update directions of local models caused by the non-i.i.d data. Theoretically, we provide convergence guarantees for FNR-FL when training under non-i.i.d scenarios. Practically, our comprehensive experimental evaluations demonstrate that FNR-FL significantly outperforms existing FL algorithms in terms of test accuracy, and maintains a competitive convergence rate with lower communication overhead and shorter duration. Compared to FedAvg, FNR-FL exhibits a 66.24% improvement in accuracy and an 11.40% reduction in training time, underscoring its enhanced effectiveness and efficiency. The code is available on GitHub at: https://github.com/LonelyMoonDesert/FNR-FL.