Medication recommendation aims to generate safe and effective medication sets from health records. However, accurately recommending medications hinges on inferring a patient’s latent clinical condition from sparse and noisy observations, which requires both (i) preserving the visit-level combinatorial semantics of co-occurring diagnoses/procedures and (ii) leveraging informative historical references through effective, visit-conditioned retrieval. Most existing methods fall short in one of these aspects: graph-based modeling often fragments higher-order intra-visit patterns into pairwise relations, while inter-visit augmentation methods commonly exhibit an imbalance between learning a globally stable representation space and performing dynamic retrieval within it. To address these limitations, this article proposes HypeMed , a two-stage hypergraph-based framework unifying intra-visit coherence modeling and inter-visit augmentation. HypeMed consists of two components: MedRep for representation pretraining and SimMR for similarity-enhanced recommendation. In the first stage, MedRep encodes clinical visits as hyperedges via knowledge-aware contrastive pretraining, creating a globally consistent, retrieval-friendly embedding space. In the second stage, SimMR performs dynamic retrieval within this space, fusing retrieved references with the patient’s longitudinal data to refine medication prediction. Evaluation on real-world benchmarks shows that HypeMed outperforms state-of-the-art baselines in both recommendation precision and DDI reduction, simultaneously enhancing the effectiveness and safety of clinical decision support. The implementation is publicly available at https://github.com/xansar/HypeMed .

Data-centric methods have shown great potential in understanding and predicting spatiotemporal dynamics, enabling better design and control of the object system. However, deep learning models often lack interpretability, fail to obey intrinsic physics, and struggle to cope with the various domains. While geometry-based methods, e.g., graph neural networks (GNNs), have been proposed to further tackle these challenges, they still need to find the implicit physical laws from large datasets and rely excessively on rich labeled data. In this paper, we herein introduce the conservation-informed GNN (CiGNN), an end-to-end explainable learning framework, to learn spatiotemporal dynamics based on limited training data. The network is designed to conform to the general conservation law via symmetry, where conservative and non-conservative information passes over a multiscale space enhanced by a latent temporal marching strategy. The efficacy of our model has been verified in various spatiotemporal systems based on synthetic and real-world datasets, showing superiority over baseline models. Results demonstrate that CiGNN exhibits remarkable accuracy and generalizability, and is readily applicable to learning for prediction of various spatiotemporal dynamics in a spatial domain with complex geometry.

Graph Neural Networks (GNNs) have demonstrated remarkable effectiveness in recommendation systems. However, conventional graph-based recommenders, such as LightGCN, require maintaining embeddings of size d for each node, resulting in a parameter complexity of O ( n X d ), where n represents the total number of users and items. This scaling pattern poses significant challenges for deployment on large-scale graphs encountered in real-world applications. To address this scalability limitation, we propose Lighter-X , an efficient and modular framework that can be seamlessly integrated with existing GNN-based recommender architectures. Our approach substantially reduces both parameter size and computational complexity while preserving the theoretical guarantees and empirical performance of the base models, thereby enabling practical deployment at scale. Specifically, we analyze the original structure and inherent redundancy in their parameters, identifying opportunities for optimization. Based on this insight, we propose an efficient compression scheme for the sparse adjacency structure and high-dimensional embedding matrices, achieving a parameter complexity of O ( h X d ), where h >> n. Furthermore, the model is optimized through a decoupled framework, reducing computational complexity during the training process and enhancing scalability. Extensive experiments demonstrate that Lighter-X achieves comparable performance to baseline models with significantly fewer parameters. In particular, on large-scale interaction graphs with millions of edges, we are able to attain even better results with only 1% of the parameter over LightGCN.

With the increasing application of deep learning to solve scientific problems in biochemistry, molecular federated learning has become popular due to its ability to offer distributed privacy-preserving solutions. However, most existing molecular federated learning methods rely on joint training with public datasets, which are difficult to obtain in practice. These methods also fail to leverage multi-modal molecular representations effectively. To address the above issues, we propose a novel framework, Federated Heterogeneous Contrastive Distillation (FedHCD), which enables to jointly train global models from clients with heterogeneous data modalities, learning tasks, and molecular models. To aggregate data representations of different modalities in a data-free manner, we design a global multi-modal contrastive strategy to align the representation of clients without public dataset. Utilizing intrinsic characteristics of molecular data in different modalities, we tackle the exacerbation of local model drift and data Non-IIDness caused by multi-modal clients. We introduce a multi-view contrastive knowledge transfer to extract features from atoms, substructures, and molecules, solving the issue of information distillation failure due to dimensional biases in different data modalities. Our evaluations on eight real-world molecular datasets and ablation experiments show that FedHCD outperforms other state-of-the-art FL methods, irrespective of whether or not they use public datasets.

Polymers are high-molecular-weight compounds constructed by the covalent bonding of numerous identical or similar monomers so that their 3D structures are complex yet exhibit unignorable regularity. Typically, the properties of a polymer, such as plasticity, conductivity, bio-compatibility, and so on, are highly correlated with its 3D structure. However, existing polymer property prediction methods heavily rely on the information learned from polymer SMILES sequences (P-SMILES strings) while ignoring crucial 3D structural information, resulting in sub-optimal performance. In this work, we propose MMPolymer, a novel multimodal multitask pretraining framework incorporating polymer 1D sequential and 3D structural information to encourage downstream polymer property prediction tasks. Besides, considering the scarcity of polymer 3D data, we further introduce the "Star Substitution" strategy to extract 3D structural information effectively. During pretraining, in addition to predicting masked tokens and recovering clear 3D coordinates, MMPolymer achieves the cross-modal alignment of latent representations. Then we further fine-tune the pretrained MMPolymer for downstream polymer property prediction tasks in the supervised learning paradigm. Experiments show that MMPolymer achieves state-of-the-art performance in downstream property prediction tasks. Moreover, given the pretrained MMPolymer, utilizing merely a single modality in the fine-tuning phase can also outperform existing methods, showcasing the exceptional capability of MMPolymer in polymer feature extraction and utilization.

Incorporating Search and Recommendation (S&R) services within a singular application is prevalent in online platforms, leading to a new task termed open-app motivation prediction, which aims to predict whether users initiate the application with the specific intent of information searching, or to explore recommended content for entertainment. Studies have shown that predicting users' motivation to open an app can help to improve user engagement and enhance performance in various downstream tasks. However, accurately predicting open-app motivation is not trivial, as it is influenced by user-specific factors, search queries, clicked items, as well as their temporal occurrences. Furthermore, these activities occur sequentially and exhibit intricate temporal dependencies. Inspired by the success of the Neural Hawkes Process (NHP) in modeling temporal dependencies in sequences, this paper proposes a novel neural Hawkes process model to capture the temporal dependencies between historical user browsing and querying actions. The model, referred to as Neural Hawkes Process-based Open-App Motivation prediction model (NHP-OAM), employs a hierarchical transformer and a novel intensity function to encode multiple factors, and open-app motivation prediction layer to integrate time and user-specific information for predicting users' open-app motivations. To demonstrate the superiority of our NHP-OAM model and construct a benchmark for the Open-App Motivation Prediction task, we not only extend the public S&R dataset ZhihuRec but also construct a new real-world Open-App Motivation Dataset (OAMD). Experiments on these two datasets validate NHP-OAM's superiority over baseline models. Further downstream application experiments demonstrate NHP-OAM's effectiveness in predicting users' Open-App Motivation, highlighting the immense application value of NHP-OAM.

When learning graph neural networks (GNNs) in node-level prediction tasks, most existing loss functions are applied for each node independently, even if node embeddings and their labels are non-i.i.d. because of their graph structures. To eliminate such inconsistency, in this study we propose a novel Quasi-Wasserstein (QW) loss with the help of the optimal transport defined on graphs, leading to new learning and prediction paradigms of GNNs. In particular, we design a "Quasi-Wasserstein'' distance between the observed multi-dimensional node labels and their estimations, optimizing the label transport defined on graph edges. The estimations are parameterized by a GNN in which the optimal label transport may determine the graph edge weights optionally. By reformulating the strict constraint of the label transport to a Bregman divergence-based regularizer, we obtain the proposed Quasi-Wasserstein loss associated with two efficient solvers learning the GNN together with optimal label transport. When predicting node labels, our model combines the output of the GNN with the residual component provided by the optimal label transport, leading to a new transductive prediction paradigm. Experiments show that the proposed QW loss applies to various GNNs and helps to improve their performance in node-level classification and regression tasks. The code of this work can be found at https://github.com/SDS-Lab/QW_Loss.

Providing human-understandable explanations for the matching predictions is still challenging for current legal case matching methods. One difficulty is that legal cases are semi-structured text documents with complicated case-case and case-law article correlations. To tackle the issue, we propose a novel graph optimal transport (GOT)-based legal case matching model that is able to provide not only the matching predictions but also plausible and faithful explanations for the prediction. The model, called GEIOT-Match, first constructs a heterogeneous graph to explicitly represent the semi-structured nature of legal cases and their associations with the law articles. Therefore, matching two legal cases amounts to identifying the rationales from the paired legal case sub-graphs in the heterogeneous graph and then aligning between them. An inverse optimal transport (IOT) model on graphs is learned to extract rationales from paired legal cases. The extracted rationales and the heterogeneous graph demonstrate the key legal characteristics of legal cases, which can be further used to conduct matching and generate explanations for the matching. Experimental results showed that GEIOT-Match outperformed state-of-the-art baselines in terms of matching prediction, rationale extraction, and natural language explanation generation.

Molecular perception aims to construct 3D molecules from 3D atom clouds (i.e., atom types and corresponding 3D coordinates), determining bond connections, bond orders, and other molecular attributes within molecules. It is essential for realizing many applications in cheminformatics and bioinformatics, such as modeling quantum chemistry-derived molecular structures in protein-ligand complexes. Additionally, many molecular generation methods can only generate molecular 3D atom clouds, requiring molecular perception as a necessary post-processing. However, existing molecular perception methods mainly rely on predefined chemical rules and fail to leverage 3D geometric information, whose performance is sub-optimal fully. In this study, we propose MPerformer, an SE(3) Transformer-based molecular perceptron exhibiting SE(3)-invariance, to construct 3D molecules from 3D atom clouds efficiently. Besides, we propose a multi-task pretraining-and-finetuning paradigm to learn this model. In the pretraining phase, we jointly minimize an attribute prediction loss and an atom cloud reconstruction loss, mitigating the data imbalance issue of molecular attributes and enhancing the robustness and generalizability of the model. Experiments show that MPerformer significantly outperforms state-of-the-art molecular perception methods in precision and robustness, benefiting various molecular generation scenarios.

Temporal event sequences associated with different event types (e.g., location indices, disease types) are observed in various applications such as disaster resilience, criminology, and healthcare. Temporal point processes (TPPs) have been developed to capture the exciting patterns between events and forecast future events quantitatively. Unfortunately, the events with different types often suffer from unknown biased observations in real-world scenarios due to external interference. Accordingly, the temporal point processes learned by conventional maximum likelihood estimation (MLE) from such biased data may be misspecified and may lead to inaccurate predictions. To overcome this issue, we model biased event sequences as modulating TPPs with additional unknown thinning processes. Furthermore, we develop a novel debiased imitation learning framework to learn the modulated TPPs and suppress the negative influences of biased data, which is more robust than conventional MLE. When applying the debiased imitation learning framework, we design a simple but effective reward function based on the historical embedding obtained by the TPP model. Experiments on three real-world datasets demonstrate that our proposed method significantly outperforms existing methods.

Sequential recommendation has recently attracted increasing attention from the industry and academic communities. While previous models have achieved remarkable successes, an important problem may still hinder their performances, that is, the sparsity of the real-world data. In this paper, we propose a novel counterfactual data augmentation framework to alleviate the problem of data sparsity. In specific, our framework contains a sampler model and an anchor model. The sampler model aims to generate high-quality user behavior sequences, while the anchor model is trained based on the original and new generated samples, and leveraged to provide the final recommendation list. To implement the sampler model, we first design four types of heuristic methods based on either random or frequency-based strategies. And then, to improve the quality of the generated sequences, we propose two learning-based samplers by discovering the decision boundaries or increasing the sample informativeness. At last, we build an RL based model to automatically determine where to edit the history behaviors and how many items should be replaced. Considering that the sampler model can be imperfect, we, at last, analyze the influence of the noisy information contained in the generated sequences on the anchor model in theory, and design a simple but effective method to better serve the anchor model. We conduct extensive experiments to demonstrate the effectiveness of our model.

Masked autoencoder (MAE), as an effective self-supervised learner for computer vision and natural language processing, has been recently applied to molecule representation learning. In this paper, we identify two issues in applying MAE to pre-train Transformer-based models on molecular graphs that existing works have ignored. (1) As only atoms are abstracted as tokens and then reconstructed, the chemical bonds are not decided in the decoded molecule, making molecules with different arrangements of the same atoms indistinguishable. (2) Although a high mask ratio that corresponds to a challenging reconstruction task has been proved beneficial in the vision domain, it cannot be trivially leveraged on molecular graphs as there is less redundancy of information in graph data. To resolve these issues, we propose a novel framework, Molecular Graph Mask AutoEncoder (MGMAE). As the first step in MGMAE, we transform each molecular graph into a heterogeneous atom-bond graph to fully use the bond attributes and design unidirectional position encoding for such graphs. Then we propose a hybrid masking mechanism that exploits the complementary nature between atoms' attributive and spatial features. Meanwhile, we compensate for the mask embedding by a dynamic aggregation representation that exploits the correlations between topologically adjacent tokens. As a result, MGMAE can reconstruct the masked atoms, the masked bonds, and the relative distance among atoms simultaneously, with a high mask ratio. We compare MGMAE with the state-of-the-art methods on various molecular benchmarks and show the competitiveness of MGMAE in both regression and classification tasks.

Multi-modal clustering aims at finding a clustering structure shared by the data of different modalities in an unsupervised way. Currently, solving this problem often relies on two assumptions: i) the multi-modal data own the same latent distribution, and ii) the observed multi-modal data are well-aligned and without any missing modalities. Unfortunately, these two assumptions are often questionable in practice and thus limit the feasibility of many multi-modal clustering methods. In this work, we develop a new multi-modal clustering method based on the Gromovization of optimal transport distance, which relaxes the dependence on the above two assumptions. In particular, given the data of different modalities, whose correspondence is unknown, our method learns the Gromov-Wasserstein (GW) barycenter of their kernel matrices. Driven by the modularity maximization principle, the GW barycenter helps to explore the clustering structure shared by different modalities. Moreover, the GW barycenter is associated with the GW distances between the different modalities to the clusters, and the optimal transport plans corresponding to the GW distances help to achieve the alignment and the clustering of the multi-modal data jointly. Experimental results show that our method outperforms state-of-the-art multi-modal clustering methods, especially when the data are (partially or completely) unaligned. The code is available at https://github.com/rucnyz/GWMAC.

The prediction of protein-ligand binding affinity is of great significance for discovering lead compounds in drug research. Facing this challenging task, most existing prediction methods rely on the topological and/or spatial structure of molecules and the local interactions while ignoring the multi-level inter-molecular interactions between proteins and ligands, which often lead to sub-optimal performance. To solve this issue, we propose a novel global-local interaction (GLI) framework to predict protein-ligand binding affinity. In particular, our GLI framework considers the inter-molecular interactions between proteins and ligands, which involve not only the high-energy short-range interactions between closed atoms but also the low-energy long-range interactions between non-bonded atoms. For each pair of protein and ligand, our GLI embeds the long-range interactions globally and aggregates local short-range interactions, respectively. Such a joint global-local interaction modeling strategy helps to improve prediction accuracy, and the whole framework is compatible with various neural network-based modules. Experiments demonstrate that our GLI framework outperforms state-of-the-art methods with simple neural network architectures and moderate computational costs.

As an essential operation of legal retrieval, legal case matching plays a central role in intelligent legal systems. This task has a high demand on the explainability of matching results because of its critical impacts on downstream applications --- the matched legal cases may provide supportive evidence for the judgments of target cases and thus influence the fairness and justice of legal decisions. Focusing on this challenging task, we propose a novel and explainable method, namely IOT-Match, with the help of computational optimal transport, which formulates the legal case matching problem as an inverse optimal transport (IOT) problem. Different from most existing methods, which merely focus on the sentence-level semantic similarity between legal cases, our IOT-Match learns to extract rationales from paired legal cases based on both semantics and legal characteristics of their sentences. The extracted rationales are further applied to generate faithful explanations and conduct matching. Moreover, the proposed IOT-Match is robust to the alignment label insufficiency issue commonly in practical legal case matching tasks, which is suitable for both supervised and semi-supervised learning paradigms. To demonstrate the superiority of our IOT-Match method and construct a benchmark of explainable legal case matching task, we not only extend the well-known Challenge of AI in Law (CAIL) dataset but also build a new Explainable Legal cAse Matching (ELAM) dataset, which contains lots of legal cases with detailed and explainable annotations. Experiments on these two datasets show that our IOT-Match outperforms state-of-the-art methods consistently on matching prediction, rationale extraction, and explanation generation.

Sequential recommendation aims at predicting users' preferences based on their historical behaviors. However, this recommendation strategy may not perform well in practice due to the sparsity of the real-world data. In this paper, we propose a novel counterfactual data augmentation framework to mitigate the impact of the imperfect training data and empower sequential recommendation models. Our framework is composed of a sampler model and an anchor model. The sampler model aims to generate new user behavior sequences based on the observed ones, while the anchor model is leveraged to provide the final recommendation list, which is trained based on both observed and generated sequences. We design the sampler model to answer the key counterfactual question: "what would a user like to buy if her previously purchased items had been different?". Beyond heuristic intervention methods, we leverage two learning-based methods to implement the sampler model, and thus, improve the quality of the generated sequences when training the anchor model. Additionally, we analyze the influence of the generated sequences on the anchor model in theory and achieve a trade-off between the information and the noise introduced by the generated sequences. Experiments on nine real-world datasets demonstrate our framework's effectiveness and generality.

Real-world entities' behaviors, associated with their side information, are often recorded over time as asynchronous event sequences. Such event sequences are the basis of many practical applications, neural spiking train study, earth quack prediction, crime analysis, infectious disease diffusion forecasting, condition-based preventative maintenance, information retrieval and behavior-based network analysis and services, etc. Temporal point process (TPP) is a principled mathematical tool for the modeling and learning of asynchronous event sequences, which captures the instantaneous happening rate of the events and the temporal dependency between historical and current events. TPP provides us with an interpretable model to describe the generative mechanism of event sequences, which is beneficial for event prediction and causality analysis. Recently, it has been shown that TPP has potentials to many machine learning and data science applications and can be combined with other cutting-edge machine learning techniques like deep learning, reinforcement learning, adversarial learning, and so on.

Fashion recommendation has attracted increasing attention from both industry and academic communities. This paper proposes a novel neural architecture for fashion recommendation based on both image region-level features and user review information. Our basic intuition is that: for a fashion image, not all the regions are equally important for the users, i.e., people usually care about a few parts of the fashion image. To model such human sense, we learn an attention model over many pre-segmented image regions, based on which we can understand where a user is really interested in on the image, and correspondingly, represent the image in a more accurate manner. In addition, by discovering such fine-grained visual preference, we can visually explain a recommendation by highlighting some regions of its image. For better learning the attention model, we also introduce user review information as a weak supervision signal to collect more comprehensive user preference. In our final framework, the visual and textual features are seamlessly coupled by a multimodal attention network. Based on this architecture, we can not only provide accurate recommendation, but also can accompany each recommended item with novel visual explanations. We conduct extensive experiments to demonstrate the superiority of our proposed model in terms of Top-N recommendation, and also we build a collectively labeled dataset for evaluating our provided visual explanations in a quantitative manner.

Integrating external knowledge into the recommendation system has attracted increasing attention in both industry and academic communities. Recent methods mostly take the power of neural network for effective knowledge representation to improve the recommendation performance. However, the heavy deep architectures in existing models are usually incorporated in an embedded manner, which may greatly increase the model complexity and lower the runtime efficiency. To simultaneously take the power of deep learning for external knowledge modeling as well as maintaining the model efficiency at test time, we reformulate the problem of recommendation with external knowledge into a generalized distillation framework . The general idea is to free the complex deep architecture into a separate model, which is only used in the training phrase, while abandoned at test time. In particular, in the training phrase, the external knowledge is processed by a comprehensive teacher model to produce valuable information to teach a simple and efficient student model. Once the framework is learned, the teacher model is abandoned, and only the succinct yet enhanced student model is used to make fast predictions at test time. In this article, we specify the external knowledge as user review, and to leverage it in an effective manner, we further extend the traditional generalized distillation framework by designing a Selective Distillation Network (SDNet) with adversarial adaption and orthogonality constraint strategies to make it more robust to noise information. Extensive experiments verify that our model can not only improve the performance of rating prediction, but also can significantly reduce time consumption when making predictions as compared with several state-of-the-art methods.

User preferences are usually dynamic in real-world recommender systems, and a user»s historical behavior records may not be equally important when predicting his/her future interests. Existing recommendation algorithms -- including both shallow and deep approaches -- usually embed a user»s historical records into a single latent vector/representation, which may have lost the per item- or feature-level correlations between a user»s historical records and future interests. In this paper, we aim to express, store, and manipulate users» historical records in a more explicit, dynamic, and effective manner. To do so, we introduce the memory mechanism to recommender systems. Specifically, we design a memory-augmented neural network (MANN) integrated with the insights of collaborative filtering for recommendation. By leveraging the external memory matrix in MANN, we store and update users» historical records explicitly, which enhances the expressiveness of the model. We further adapt our framework to both item- and feature-level versions, and design the corresponding memory reading/writing operations according to the nature of personalized recommendation scenarios. Compared with state-of-the-art methods that consider users» sequential behavior for recommendation, e.g., sequential recommenders with recurrent neural networks (RNN) or Markov chains, our method achieves significantly and consistently better performance on four real-world datasets. Moreover, experimental analyses show that our method is able to extract the intuitive patterns of how users» future actions are affected by previous behaviors.

In this work, we explore the learning task of mixtures of Markov chains (MMCs) from aggregate data. Our work demonstrates that although this challenging task is generally intractable because of the identifiability problem, it can be solved approximately by imposing structural constraints on its transition matrices Specifically, the proposed structural constraints include specifying active state sets corresponding to the chains and adding a series of pairwise sparse regularizers on transition matrices. Based on these two structural constraints, we propose a constrained least-squares method to learn mixtures of Markov chains. We develop a novel iterative algorithm that decomposes the overall problem into a set of convex subproblems and solves each subproblem efficiently. Experimental results on synthetic data prove that our learning method converges well and is robust to the noise in data. Moreover, the comparison with state-of-art competitors on real-world data further validates the superiority of our method.

We focus on an important problem of predicting the so-called “patient flow” from longitudinal electronic health records (EHRs), which has not been explored via existing machine learning techniques. We develop a point process based framework for modeling patient flow through various care units (CUs) and jointly predicting patients' destination CUs and duration days. We propose a novel discriminative learning algorithm aiming at improving the prediction of transition events in the case of sparse data. By parameterizing the proposed model as mutually-correcting processes, we formulate the estimation problem via generalized linear models and solve it based on alternating direction method of multipliers (ADMM). We achieve simultaneous feature selection and learning by adding a group-lasso regularizer to the ADMM algorithm. Additionally, we synthesize auxiliary training data for the classes with extremely few samples, and improve the robustness of our learning method to the problem of data imbalance.

Key frames are playing a very important role for many video applications, such as on-line movie preview and video information retrieval. Although a number of key frame selection methods have been proposed in the past, existing technologies mainly focus on how to precisely summarize the video content, but seldom take the user preferences into consideration. However, in real scenarios, people may cast diverse interests on the contents even for the same video, and thus they may be attracted by quite different key frames, which makes the selection of key frames an inherently personalized process. In this paper, we propose and investigate the problem of personalized key frame recommendation to bridge the above gap. To do so, we make use of video images and user time-synchronized comments to design a novel key frame recommender that can simultaneously model visual and textual features in a unified framework. By user personalization based on her/his previously reviewed frames and posted comments, we are able to encode different user interests in a unified multi-modal space, and can thus select key frames in a personalized manner, which, to the best of our knowledge, is the first time in the research field of video content analysis. Experimental results show that our method performs better than its competitors on various measures.

Over the past decade, the rate of care unit (CU) use in the United States has been increasing. With an aging population and ever-growing demand for medical care, effective management of patients' transitions among different care facilities will prove indispensible for shortening the length of hospital stays, improving patient outcomes, allocating critical care resources, and reducing preventable re-admissions. In this paper, we focus on an important problem of predicting the so-called “patient flow” from longitudinal electronic health records (EHRs), which has not been explored via existing machine learning techniques. By treating a sequence of transition events as a point process, we develop a novel framework for modeling patient flow through various CUs and jointly predicting patients' destination CUs and duration days. Instead of learning a generative point process model via maximum likelihood estimation, we propose a novel discriminative learning algorithm aiming at improving the prediction of transition events in the case of sparse data. By parameterizing the proposed model as a mutually-correcting process, we formulate the estimation problem via generalized linear models, which lends itself to efficient learning based on alternating direction method of multipliers (ADMM). Furthermore, we achieve simultaneous feature selection and learning by adding a group-lasso regularizer to the ADMM algorithm. Additionally, for suppressing the negative influence of data imbalance on the learning of model, we synthesize auxiliary training data for the classes with extremely few samples, and improve the robustness of our learning method accordingly. Testing on real-world data, we show that our method obtains superior performance in terms of accuracy of predicting the destination CU transition and duration of each CU occupancy.

Statistical models based on Markov chains, especially mixtures of Markov chains, have recently been studied and demonstrated to be effective in various data mining applications such as tourist flow analysis, animal migration modeling, and transportation administration. Nevertheless, the research so far has mainly focused on analyzing data at individual levels. Due to security and privacy reasons, however, the observations in practice usually consist of coarse-grained statistics of individual data,a.k.a.aggregate data, rendering learning mixtures of Markov chains an even more challenging problem. In this work, we show that this challenging problem, although intractable in its original form, can be solved approximately by posing structural constraints on the transition matrices. The proposed structural constraints include specifying active state sets corresponding to the chains and adding a pairwise sparse regularization term on transition matrices. Based on these two structural constraints, we propose a constrained least-squares method to learn mixtures of Markov chains. We further develop a novel iterative algorithm that decomposes the overall problem into a set of convex subproblems and solves each subproblem efficiently, making it possible to effectively learn mixtures of Markov chains from aggregate data. We propose a framework for generating synthetic data and analyze the complexity of our algorithm. Additionally, the empirical results of the convergence and the robustness of our algorithm are also presented. These results demonstrate the effectiveness and efficiency of the proposed algorithm, comparing with traditional methods. Experimental results on real-world data sets further validate that our algorithm can be used to solve practical problems.