Source-free domain adaptation (SFDA) adapts a pre-trained model from a labeled source domain to an unlabeled target domain without source data access, preserving privacy. While SFDA is common in computer vision, it remains largely unexplored in time series analysis, where existing methods struggle to capture temporal dynamics and often produce overconfident predictions on out-of-distribution samples. We propose MAsk And imPUte (MAPU), which tackles temporal consistency through a novel imputation task, where randomly masked time series signals are recovered within the learned embedding space. During adaptation, a dedicated temporal imputer guides the target model to generate features that maintain temporal consistency with source features. However, MAPU relies on standard softmax predictions, leading to overconfident predictions on target samples that fall outside the source domain's support. To address this limitation, we introduce Evidential-MAPU (E-MAPU), which leverages evidential uncertainty estimation to identify these out-of-support samples and adapts the feature extractor to map them closer to the source domain's support, while maintaining the classifier fixed. Extensive experiments on five real-world time series datasets demonstrate significant performance improvements over existing methods. Our approaches effectively handle various time series domain adaptation challenges while maintaining computational efficiency, achieving state-of-the-art performance through its uncertainty-aware adaptation strategy.

Molecular representation learning plays a crucial role in advancing applications such as drug discovery and material design. Existing work leverages 2D and 3D modalities of molecular information for pre-training, aiming to capture comprehensive structural and geometric insights. However, these methods require paired 2D and 3D molecular data to train the model effectively and prevent it from collapsing into a single modality, posing limitations in scenarios where a certain modality is unavailable or computationally expensive to generate. To overcome this limitation, we propose FlexMol, a flexible molecule pre-training framework that learns unified molecular representations while supporting single-modality input. Specifically, inspired by the unified structure in vision-language models, our approach employs separate models for 2D and 3D molecular data, leverages parameter sharing to improve computational efficiency, and utilizes a decoder to generate features for the missing modality. This enables a multistage continuous learning process where both modalities contribute collaboratively during training, while ensuring robustness when only one modality is available during inference. Extensive experiments demonstrate that FlexMol achieves superior performance across a wide range of molecular property prediction tasks, and we also empirically demonstrate its effectiveness with incomplete data. Our code and data are available at https://github.com/tewiSong/FlexMol.

Feature Transformation is crucial for classic machine learning that aims to generate feature combinations to enhance the performance of downstream tasks from a data-centric perspective. Current methodologies, such as manual expert-driven processes, iterative-feedback techniques, and exploration-generative tactics, have shown promise in automating such data engineering workflow by minimizing human involvement. However, three challenges remain in those frameworks: (1) It predominantly depends on downstream task performance metrics, as assessment is time-consuming, especially for large datasets. (2) The diversity of feature combinations will hardly be guaranteed after random exploration ends. (3) Rare significant transformations lead to sparse valuable feedback that hinders the learning processes or leads to less effective results. In response to these challenges, we introduce FASTFT, an innovative framework that leverages a trio of advanced strategies. We first decouple the feature transformation evaluation from the outcomes of the generated datasets via the performance predictor. To address the issue of reward sparsity, we developed a method to evaluate the novelty of generated transformation sequences. Incorporating this novelty into the reward function accelerates the model's exploration of effective transformations, thereby improving the search productivity. Additionally, we combine novelty and performance to create a prioritized memory buffer, ensuring that essential experiences are effectively revisited during exploration. Our extensive experimental evaluations validate the performance, efficiency, and traceability of our proposed framework, showcasing its superiority in handling complex feature transformation tasks11The code and data are publicly accessible via Github..

Source-Free Domain Adaptation (SFDA) aims to adapt a pre-trained model from an annotated source domain to an unlabelled target domain without accessing the source data, thereby preserving data privacy. While existing SFDA methods have proven effective in reducing reliance on source data, they struggle to perform well on multivariate time series (MTS) due to their failure to consider the intrinsic spatial correlations inherent in MTS data. These spatial correlations are crucial for accurately representing MTS data and preserving invariant information across domains. To address this challenge, we propose Temporal Restoration and Spatial Rewiring (TERSE), a novel and concise SFDA method tailored for MTS data. Specifically, TERSE comprises a customized spatial-temporal feature encoder designed to capture the underlying spatial-temporal characteristics, coupled with both temporal restoration and spatial rewiring tasks to reinstate latent representations of the temporally masked time series and the spatially masked correlated structures. During the target adaptation phase, the target encoder is guided to produce spatially and temporally consistent features with the source domain by leveraging the source pre-trained temporal restoration and spatial rewiring networks. Therefore, TERSE can effectively model and transfer spatial-temporal dependencies across domains, facilitating implicit feature alignment. In addition, as the first approach to simultaneously consider spatial-temporal consistency in MTS-SFDA, TERSE can also be integrated as a versatile plug-and-play module into established SFDA methods. Extensive experiments on three real-world time series datasets demonstrate the effectiveness and versatility of our approach. Our code is available at https://github.com/Tokenmw/TERSE-master.

Test-time adaptation aims to adapt pre-trained deep neural networks using solely online unlabelled test data during inference. Although TTA has shown promise in visual applications, its potential in time series contexts remains largely unexplored. Existing TTA methods, originally designed for visual tasks, may not effectively handle the complex temporal dynamics of real-world time series data, resulting in suboptimal adaptation performance. To address this gap, we propose Augmented Contrastive Clustering with Uncertainty-aware Prototyping (ACCUP), a straightforward yet effective TTA method for time series data. Initially, our approach employs augmentation ensemble on the time series data to capture diverse temporal information and variations, incorporating uncertainty-aware prototypes to distill essential characteristics. Additionally, we introduce an entropy comparison scheme to selectively acquire more confident predictions, enhancing the reliability of pseudo labels. Furthermore, we utilize augmented contrastive clustering to enhance feature discriminability and mitigate error accumulation from noisy pseudo labels, promoting cohesive clustering within the same class while facilitating clear separation between different classes. Extensive experiments conducted on three real-world time series datasets demonstrate the effectiveness and generalization potential of the proposed method, advancing the underexplored realm of TTA for time series data. Our code is available at https://github.com/Tokenmw/ACCUP-main.

The objective of topic inference in research proposals aims to obtain the most suitable disciplinary division from the discipline system defined by a funding agency. The agency will subsequently find appropriate peer-review experts from their database based on this division. Automated topic inference can reduce human errors caused by manual topic filling, bridge the knowledge gap between funding agencies and project applicants, and improve system efficiency. Existing methods focus on modeling this as a hierarchical multi-label classification problem, using generative models to iteratively infer the most appropriate topic information. However, these methods overlook the gap in scale between interdisciplinary research proposals and non-interdisciplinary ones, leading to an unjust phenomenon where the automated inference system categorizes interdisciplinary proposals as non-interdisciplinary, causing unfairness during the expert assignment. How can we address this data imbalance issue under a complex discipline system and hence resolve this unfairness? In this article, we implement a topic label inference system based on a Transformer encoder–decoder architecture. Furthermore, we utilize interpolation techniques to create a series of pseudo-interdisciplinary proposals from non-interdisciplinary ones during training based on non-parametric indicators, such as cross-topic probabilities and topic occurrence probabilities. This approach aims to reduce the bias of the system during model training. Finally, we conduct extensive experiments on a real-world dataset to verify the effectiveness of the proposed method. The experimental results demonstrate that our training strategy can significantly mitigate the unfairness generated in the topic inference task. To improve the reproducibility of our research, we have released accompanying code by Dropbox. 1

Feature transformation aims to reconstruct an effective representation space by mathematically refining the existing features. It serves as a pivotal approach to combat the curse of dimensionality, enhance model generalization, mitigate data sparsity, and extend the applicability of classical models. Existing research predominantly focuses on domain knowledge-based feature engineering or learning latent representations. However, these methods, while insightful, lack full automation and fail to yield a traceable and optimal representation space. An indispensable question arises: Can we concurrently address these limitations when reconstructing a feature space for a machine learning task? Our initial work took a pioneering step towards this challenge by introducing a novel self-optimizing framework. This framework leverages the power of three cascading reinforced agents to automatically select candidate features and operations for generating improved feature transformation combinations. Despite the impressive strides made, there was room for enhancing its effectiveness and generalization capability. In this extended journal version, we advance our initial work from two distinct yet interconnected perspectives: 1) We propose a refinement of the original framework, which integrates a graph-based state representation method to capture the feature interactions more effectively and develop different Q-learning strategies to alleviate Q-value overestimation further. 2) We utilize a new optimization technique (actor-critic) to train the entire self-optimizing framework in order to accelerate the model convergence and improve the feature transformation performance. Finally, to validate the improved effectiveness and generalization capability of our framework, we perform extensive experiments and conduct comprehensive analyses. These provide empirical evidence of the strides made in this journal version over the initial work, solidifying our framework’s standing as a substantial contribution to the field of automated feature transformation. To improve the reproducibility, we have released the associated code and data by the Github link https://github.com/coco11563/TKDD2023_code.

The goal of Feature Selection - comprising filter, wrapper, and embedded approaches - is to find the optimal feature subset for designated downstream tasks. Nevertheless, current feature selection methods are limited by: 1) the selection criteria of these methods are varied for different domains, leading them hard to be generalized; 2) the selection performance of these approaches drops significantly when processing high-dimensional feature space coupled with small sample size. In light of these challenges, we pose the question: can selected feature subsets be more robust, accurate, and input dimensionality agnostic? In this paper, we reformulate the feature selection problem as a deep differentiable optimization task and propose a new research perspective: conceptualizing discrete feature subsetting as continuous embedding space optimization. We introduce a novel and principled framework that encompasses a sequential encoder, an accuracy evaluator, a sequential decoder, and a gradient ascent optimizer. This comprehensive framework includes four important steps: preparation of features-accuracy training data, deep feature subset embedding, gradient-optimized search, and feature subset reconstruction. Specifically, we utilize reinforcement feature selection learning to generate diverse and high-quality training data and enhance generalization. By optimizing reconstruction and accuracy losses, we embed feature selection knowledge into a continuous space using an encodere-valuator-decoder model structure. We employ a gradient ascent search algorithm to find better embeddings in the learned embedding space. Furthermore, we reconstruct feature selection solutions using these embeddings and select the feature subset with the highest performance for downstream tasks as the optimal subset. Finally, extensive experimental results demonstrate the effectiveness of our proposed method, showcasing significant enhancements in feature selection robustness and accuracy. To improve the reproducibility of our research, we have released accompanying code and datasets by Dropbox.1.

Source-free domain adaptation (SFDA) aims to adapt a pretrained model from a labeled source domain to an unlabeled target domain without access to the source domain data, preserving source domain privacy. Despite its prevalence in visual applications, SFDA is largely unexplored in time series applications. The existing SFDA methods that are mainly designed for visual applications may fail to handle the temporal dynamics in time series, leading to impaired adaptation performance. To address this challenge, this paper presents a simple yet effective approach for source-free domain adaptation on time series data, namely MAsk and imPUte (MAPU). First, to capture temporal information of the source domain, our method performs random masking on the time series signals while leveraging a novel temporal imputer to recover the original signal from a masked version in the embedding space. Second, in the adaptation step, the imputer network is leveraged to guide the target model to produce target features that are temporally consistent with the source features. To this end, our MAPU can explicitly account for temporal dependency during the adaptation while avoiding the imputation in the noisy input space. Our method is the first to handle temporal consistency in SFDA for time series data and can be seamlessly equipped with other existing SFDA methods. Extensive experiments conducted on three real-world time series datasets demonstrate that our MAPU achieves significant performance gain over existing methods. Our code is available at: https://github.com/mohamedr002/MAPU_SFDA_TS.

Feature transformation for AI is an essential task to boost the effectiveness and interpretability of machine learning (ML). Feature transformation aims to transform original data to identify an optimal feature space that enhances the performances of a downstream ML model. Existing studies either combines preprocessing, feature selection, and generation skills to empirically transform data, or automate feature transformation by machine intelligence, such as reinforcement learning. However, existing studies suffer from: 1) high-dimensional non-discriminative feature space; 2) inability to represent complex situational states; 3) inefficiency in integrating local and global feature information. To fill the research gap, we propose a novel group-wise cascading actor-critic perspective to develop the AI construct of automated feature transformation. Specifically, we formulate the feature transformation task as an iterative, nested process of feature generation and selection, where feature generation is to generate and add new features based on original features, and feature selection is to remove redundant features to control the size of feature space. Our proposed framework has three technical aims: 1) efficient generation; 2) effective policy learning; 3) accurate state perception. For an efficient generation, we develop a tailored feature clustering algorithm and accelerate generation by feature group-group crossing based generation. For effective policy learning, we propose a cascading actor-critic learning strategy to learn state-passing agents to select candidate feature groups and operations for fast feature generation. Such a strategy can effectively learn policies when the original feature size is large, along with exponentially growing feature generation action space, in which classic Q-value estimation methods fail. For accurate state perception of feature space, we develop a state comprehension method considering not only pointwise feature information but also pairwise feature-feature correlations. Finally, we present extensive experiments and case studies to illustrate 24.7% improvements in F1 scores compared with SOTAs and robustness in high-dimensional data.

Unsupervised domain adaptation methods aim at generalizing well on unlabeled test data that may have a different (shifted) distribution from the training data. Such methods are typically developed on image data, and their application to time series data is less explored. Existing works on time series domain adaptation suffer from inconsistencies in evaluation schemes, datasets, and backbone neural network architectures. Moreover, labeled target data are often used for model selection, which violates the fundamental assumption of unsupervised domain adaptation. To address these issues, we develop a benchmarking evaluation suite ( AdaTime ) to systematically and fairly evaluate different domain adaptation methods on time series data. Specifically, we standardize the backbone neural network architectures and benchmarking datasets, while also exploring more realistic model selection approaches that can work with no labeled data or just a few labeled samples. Our evaluation includes adapting state-of-the-art visual domain adaptation methods to time series data as well as the recent methods specifically developed for time series data. We conduct extensive experiments to evaluate 11 state-of-the-art methods on five representative datasets spanning 50 cross-domain scenarios. Our results suggest that with careful selection of hyper-parameters, visual domain adaptation methods are competitive with methods proposed for time series domain adaptation. In addition, we find that hyper-parameters could be selected based on realistic model selection approaches. Our work unveils practical insights for applying domain adaptation methods on time series data and builds a solid foundation for future works in the field. The code is available at github.com/emadeldeen24/AdaTime .

While recommendation systems have been widely deployed, most existing approaches only capture user preferences in themacro-view, i.e., the user's general interest across all kinds of items. However, in real-world scenarios, user preferences could vary with items of different natures, which we call themicro-view. Both views are crucial for fully personalized recommendation, where an underpinning macro-view governs a multitude of finer-grained preferences in the micro-view. To model the dual views, in this paper, we propose a novel model called Dual-View Adaptive Recommendation (DVAR). In DVAR, we formulate the micro-view based on item categories, and further integrate it with the macro-view. Moreover, DVAR is designed to be adaptive, which is capable of automatically adapting to the dual-view preferences in response to different input users and item categories. To the best of our knowledge, this is the first attempt to integrate user preferences in macro- and micro- views in an adaptive way, without relying on additional side information such as text reviews. Finally, we conducted extensive quantitative and qualitative evaluations on several real-world datasets. Empirical results not only show that DVAR can significantly outperform other state-of-the-art recommendation systems, but also demonstrate the benefit and interpretability of the dual views.

Graph neural networks (GNN) have recently been applied to exploit knowledge graph (KG) for recommendation. Existing GNN-based methods explicitly model the dependency between an entity and its local graph context in KG (i.e., the set of its first-order neighbors), but may not be effective in capturing its non-local graph context (i.e., the set of most related high-order neighbors). In this paper, we propose a novel recommendation framework, named Contextualized Graph Attention Network (CGAT), which can explicitly exploit both local and non-local graph context information of an entity in KG. More specifically, CGAT captures the local context information by a user-specific graph attention mechanism, considering a user's personalized preferences on entities. In addition, CGAT employs a biased random walk sampling process to extract the non-local context of an entity, and utilizes a Recurrent Neural Network (RNN) to model the dependency between the entity and its non-local contextual entities. To capture the user's personalized preferences on items, an item-specific attention mechanism is also developed to model the dependency between a target item and the contextual items extracted from the user's historical behaviors. We compared CGAT with state-of-the-art KG-based recommendation methods on real datasets, and the experimental results demonstrate the effectiveness of CGAT.

Recommendation systems are popular in many domains. Researchers usually focus on the effectiveness of recommendation (e.g., precision) but neglect the popularity bias that may affect the fairness of the recommendation, which is also an important consideration that could influence the benefits of users and item providers. A few studies have been proposed to deal with the popularity bias, but they often face two limitations. Firstly, most studies only consider fairness for one side—either users or items, without achieving fairness jointly for both. Secondly, existing methods are not sufficiently tailored to each individual user or item to cope with the varying extent and nature of popularity bias. To alleviate these limitations, in this paper, we propose FAiR , a f airness-centric model that a dapt i vely mitigates the popularity bias in both users and items for r ecommendation. Concretely, we design explicit fairness discriminators to mitigate the popularity bias for each user and item locally, and an implicit discriminator to preserve fairness globally. Moreover, we dynamically adapt the model to different input users and items to handle the differences in their popularity bias. Finally, we conduct extensive experiments to demonstrate that our model significantly outperforms state-of-the-art baselines in fairness metrics, while remaining competitive in effectiveness.

Given that heterogeneous information networks (HIN) encompass nodes and edges belonging to different semantic types, they can model complex data in real-world scenarios. Thus, HIN embedding has received increasing attention, which aims to learn node representations in a low-dimensional space, in order to preserve the structural and semantic information on the HIN. In this regard, metagraphs, which model common and recurring patterns on HINs, emerge as a powerful tool to capture semantic-rich and often latent relationships on HINs. Although metagraphs have been employed to address several specific data mining tasks, they have not been thoroughly explored for the more general HIN embedding. In this paper, we leverage metagraphs to learn relationship-preserving HIN embedding in a self-supervised setting, to support various relationship mining tasks. In particular, we observe that most of the current approaches often under-utilize metagraphs, which are only applied in a pre-processing step and do not actively guide representation learning afterwards. Thus, we propose the novel framework of mg2vec, which learns the embeddings for metagraphs and nodes jointly. That is, metagraphs actively participates in the learning process by mapping themselves to the same embedding space as the nodes do. Moreover, metagraphs guide the learning through both first- and second-order constraints on node embeddings, to model not only latent relationships between a pair of nodes, but also individual preferences of each node. Finally, we conduct extensive experiments on three public datasets. Results show that mg2vec significantly outperforms a suite of state-of-the-art baselines in relationship mining tasks including relationship prediction, search and visualization.

Real-world networks often exist with multiple views, where each view describes one type of interaction among a common set of nodes. For example, on a video-sharing network, while two user nodes are linked, if they have common favorite videos in one view, then they can also be linked in another view if they share common subscribers. Unlike traditional single-view networks, multiple views maintain different semantics to complement each other. In this article, we propose M ulti-view coll A borative N etwork E mbedding (MANE), a multi-view network embedding approach to learn low-dimensional representations. Similar to existing studies, MANE hinges on diversity and collaboration—while diversity enables views to maintain their individual semantics, collaboration enables views to work together. However, we also discover a novel form of second-order collaboration that has not been explored previously, and further unify it into our framework to attain superior node representations. Furthermore, as each view often has varying importance w.r.t. different nodes, we propose MANE , an attention -based extension of MANE, to model node-wise view importance. Finally, we conduct comprehensive experiments on three public, real-world multi-view networks, and the results demonstrate that our models consistently outperform state-of-the-art approaches.

Data in the form of graphs are prevalent, ranging from biological and social networks to citation graphs and the Web. In particular, most real-world graphs are heterogeneous, containing objects of multiple types, which present new opportunities for many problems on graphs. Consider a typical proximity search problem on graphs, which boils down to measuring the proximity between two given nodes. Most earlier studies on homogeneous or bipartite graphs only measure a generic form of proximity, without accounting for different “semantic classes”-for instance, on a social network two users can be close for different reasons, such as being classmates or family members, which represent two distinct semantic classes. Learning these semantic classes are made possible on heterogeneous graphs through the concept of metagraphs. In this study, we identify metagraphs as a novel and effective means to characterize the common structures for a desired class of proximity. Subsequently, we propose a family of metagraph-based proximity, and employ a learning-to-rank technique that automatically learns the right parameters to suit the desired semantic class. In terms of efficiency, we develop a symmetry-based matching algorithm to speed up the computation of metagraph instances. Empirically, extensive experiments reveal that our metagraph-based proximity substantially outperforms the best competitor by more than 10 percent, and our matching algorithm can reduce matching time by more than half. As a further generalization, we aim to derive a general node and edge representation for heterogeneous graphs, in order to support arbitrary machine learning tasks beyond proximity search. In particular, we propose the finer-grained anchored metagraph, which is capable of discriminating the roles of nodes within the same metagraph. Finally, further experiments on the general representation show that we can outperform the state of the art significantly and consistently across various machine learning tasks.

Cost-Sensitive Online Classification has drawn extensive attention in recent years, where the main approach is to directly online optimize two well-known cost-sensitive metrics: (i) weighted sum of sensitivity and specificity and (ii) weighted misclassification cost. However, previous existing methods only considered first-order information of data stream. It is insufficient in practice, since many recent studies have proved that incorporating second-order information enhances the prediction performance of classification models. Thus, we propose a family of cost-sensitive online classification algorithms with adaptive regularization in this paper. We theoretically analyze the proposed algorithms and empirically validate their effectiveness and properties in extensive experiments. Then, for better trade off between the performance and efficiency, we further introduce the sketching technique into our algorithms, which significantly accelerates the computational speed with quite slight performance loss. Finally, we apply our algorithms to tackle several online anomaly detection tasks from real world. Promising results prove that the proposed algorithms are effective and efficient in solving cost-sensitive online classification problems in various real-world domains.

Given ubiquitous graph data such as the Web and social networks, proximity search on graphs has been an active research topic. The task boils down to measuring the proximity between two nodes on a graph. Although most earlier studies deal with homogeneous or bipartite graphs only, many real-world graphs are heterogeneous with objects of various types, giving rise to different semantic classes of proximity. For instance, on a social network two users can be close for different reasons, such as being classmates or family members, which represent two distinct classes of proximity. Thus, it becomes inadequate to only measure a “generic” form of proximity as previous works have focused on. In this paper, we identify metagraphs as a novel and effective means to characterize the common structures for a desired class of proximity. Subsequently, we propose a family of metagraph-based proximity, and employ a supervised technique to automatically learn the right form of proximity within its family to suit the desired class. As it is expensive to match (i.e., find the instances of) a metagraph, we propose the novel approaches of dual-stage training and symmetry-based matching to speed up. Finally, our experiments reveal that our approach is significantly more accurate and efficient. For accuracy, we outperform the baselines by 11% and 16% in NDCG and MAP, respectively. For efficiency, dual-stage training reduces the overall matching cost by 83%, and symmetry-based matching further decreases the cost of individual metagraphs by 52%.

A large number of new buyers are often acquired by merchants during promotions. However, many of the attracted buyers are one-time deal hunters, and the promotions may have little long-lasting impact on sales. It is important for merchants to identify who can be converted to regular loyal buyers and then target them to reduce promotion cost and increase the return on investment (ROI). At International Joint Conferences on Artificial Intelligence (IJCAI) 2015, Alibaba hosted an international competition for repeat buyer prediction based on the sales data of the ``Double 11" shopping event in 2014 at Tmall.com. We won the first place at stage 1 of the competition out of 753 teams. In this paper, we present our winning solution, which consists of comprehensive feature engineering and model training. We created profiles for users, merchants, brands, categories, items and their interactions via extensive feature engineering. These profiles are not only useful for this particular prediction task, but can also be used for other important tasks in e-commerce, such as customer segmentation, product recommendation, and customer base augmentation for brands. Feature engineering is often the most important factor for the success of a prediction task, but not much work can be found in the literature on feature engineering for prediction tasks in e-commerce. Our work provides some useful hints and insights for data science practitioners in e-commerce.

Cost-Sensitive Online Classification is recently proposed to directly online optimize two well-known cost-sensitive measures: (i) maximization of weighted sum of sensitivity and specificity, and (ii) minimization of weighted misclassification cost. However, the previous existing learning algorithms only utilized the first order information of the data stream. This is insufficient, as recent studies have proved that incorporating second order information could yield significant improvements on the prediction model. Hence, we propose a novel cost-sensitive online classification algorithm with adaptive regularization. We theoretically analyzed the proposed algorithm and empirically validated its effectiveness with extensive experiments. We also demonstrate the application of the proposed technique for solving several online anomaly detection tasks, showing that the proposed technique could be an effective tool to tackle cost-sensitive online classification tasks in various application domains.