arXiv subjects

Zhiqiang Zhang

Publications and source records attributed to Zhiqiang Zhang.

At least 145 records · Page 8Linked to original sources

arXiv2022

Predicting band gaps and band-edge positions of oxide perovskites using DFT and machine learning

Density functional theory within the local or semilocal density approximations (DFT-LDA/GGA) has become a workhorse in electronic structure theory of solids, being extremely fast and reliable for energetics and structural properties, yet remaining highly inaccurate for predicting band gaps of semiconductors and insulators. Accurate prediction of band gaps using firstprinciples methods is time consuming, requiring hybrid functionals, quasi-particle GW, or quantum Monte Carlo methods. Efficiently correcting DFT-LDA/GGA band gaps and unveiling the main chemical and structural factors involved in this correction is desirable for discovering novel materials in high-throughput calculations. In this direction, we use DFT and machine learning techniques to correct band gaps and band-edge positions of a representative subset of ABO3 perovskite oxides. Relying on results of HSE06 hybrid functional calculations as target values of band gaps, we find a systematic band gap correction of ~1.5 eV for this class of materials, where ~1 eV comes from downward shifting the valence band and ~0.5 eV from uplifting the conduction band. The main chemical and structural factors determining the band gap correction are determined through a feature selection procedure.

cond-mat.mtrl-sci↗

arXiv2022

Gaia: Graph Neural Network with Temporal Shift aware Attention for Gross Merchandise Value Forecast in E-commerce

E-commerce has gone a long way in empowering merchants through the internet. In order to store the goods efficiently and arrange the marketing resource properly, it is important for them to make the accurate gross merchandise value (GMV) prediction. However, it's nontrivial to make accurate prediction with the deficiency of digitized data. In this article, we present a solution to better forecast GMV inside Alipay app. Thanks to graph neural networks (GNN) which has great ability to correlate different entities to enrich information, we propose Gaia, a graph neural network (GNN) model with temporal shift aware attention. Gaia leverages the relevant e-seller' sales information and learn neighbor correlation based on temporal dependencies. By testing on Alipay's real dataset and comparing with other baselines, Gaia has shown the best performance. And Gaia is deployed in the simulated online environment, which also achieves great improvement compared with baselines.

cs.LG↗

arXiv2022

Physics-informed Deep Learning for Musculoskeletal Modelling: Predicting Muscle Forces and Joint Kinematics from Surface EMG

Musculoskeletal models have been widely used for detailed biomechanical analysis to characterise various functional impairments given their ability to estimate movement variables (i.e., muscle forces and joint moment) which cannot be readily measured in vivo. Physics-based computational neuromusculoskeletal models can interpret the dynamic interaction between neural drive to muscles, muscle dynamics, body and joint kinematics and kinetics. Still, such set of solutions suffers from slowness, especially for the complex models, hindering the utility in real-time applications. In recent years, data-driven methods has emerged as a promising alternative due to the benefits in speedy and simple implementation, but they cannot reflect the underlying neuromechanical processes. This paper proposes a physics-informed deep learning framework for musculoskeletal modelling, where physics-based domain knowledge is brought into the data-driven model as soft constraints to penalise/regularise the data-driven model. We use the synchronous muscle forces and joint kinematics prediction from surface electromyogram (sEMG) as the exemplar to illustrate the proposed framework. Convolutional neural network (CNN) is employed as the deep neural network to implement the proposed framework. At the same time, the physics law between muscle forces and joint kinematics is used the soft constraint. Experimental validations on two groups of data, including one benchmark dataset and one self-collected dataset from six healthy subjects, are performed. The experimental results demonstrate the effectiveness and robustness of the proposed framework.

eess.SP↗

arXiv2022

KGNN: Distributed Framework for Graph Neural Knowledge Representation

Knowledge representation learning has been commonly adopted to incorporate knowledge graph (KG) into various online services. Although existing knowledge representation learning methods have achieved considerable performance improvement, they ignore high-order structure and abundant attribute information, resulting unsatisfactory performance on semantics-rich KGs. Moreover, they fail to make prediction in an inductive manner and cannot scale to large industrial graphs. To address these issues, we develop a novel framework called KGNN to take full advantage of knowledge data for representation learning in the distributed learning system. KGNN is equipped with GNN based encoder and knowledge aware decoder, which aim to jointly explore high-order structure and attribute information together in a fine-grained fashion and preserve the relation patterns in KGs, respectively. Extensive experiments on three datasets for link prediction and triplet classification task demonstrate the effectiveness and scalability of KGNN framework.

cs.LG↗

arXiv2022

CORE: Simple and Effective Session-based Recommendation within Consistent Representation Space

Session-based Recommendation (SBR) refers to the task of predicting the next item based on short-term user behaviors within an anonymous session. However, session embedding learned by a non-linear encoder is usually not in the same representation space as item embeddings, resulting in the inconsistent prediction issue while recommending items. To address this issue, we propose a simple and effective framework named CORE, which can unify the representation space for both the encoding and decoding processes. Firstly, we design a representation-consistent encoder that takes the linear combination of input item embeddings as session embedding, guaranteeing that sessions and items are in the same representation space. Besides, we propose a robust distance measuring method to prevent overfitting of embeddings in the consistent representation space. Extensive experiments conducted on five public real-world datasets demonstrate the effectiveness and efficiency of the proposed method. The code is available at: https://github.com/RUCAIBox/CORE.

cs.IR↗

arXiv2022

Neural Graph Matching for Pre-training Graph Neural Networks

Recently, graph neural networks (GNNs) have been shown powerful capacity at modeling structural data. However, when adapted to downstream tasks, it usually requires abundant task-specific labeled data, which can be extremely scarce in practice. A promising solution to data scarcity is to pre-train a transferable and expressive GNN model on large amounts of unlabeled graphs or coarse-grained labeled graphs. Then the pre-trained GNN is fine-tuned on downstream datasets with task-specific fine-grained labels. In this paper, we present a novel Graph Matching based GNN Pre-Training framework, called GMPT. Focusing on a pair of graphs, we propose to learn structural correspondences between them via neural graph matching, consisting of both intra-graph message passing and inter-graph message passing. In this way, we can learn adaptive representations for a given graph when paired with different graphs, and both node- and graph-level characteristics are naturally considered in a single pre-training task. The proposed method can be applied to fully self-supervised pre-training and coarse-grained supervised pre-training. We further propose an approximate contrastive training strategy to significantly reduce time/memory consumption. Extensive experiments on multi-domain, out-of-distribution benchmarks have demonstrated the effectiveness of our approach. The code is available at: https://github.com/RUCAIBox/GMPT.

cs.LG↗

arXiv2022

An Effective Graph Learning based Approach for Temporal Link Prediction: The First Place of WSDM Cup 2022

Temporal link prediction, as one of the most crucial work in temporal graphs, has attracted lots of attention from the research area. The WSDM Cup 2022 seeks for solutions that predict the existence probabilities of edges within time spans over temporal graph. This paper introduces the solution of AntGraph, which wins the 1st place in the competition. We first analysis the theoretical upper-bound of the performance by removing temporal information, which implies that only structure and attribute information on the graph could achieve great performance. Based on this hypothesis, then we introduce several well-designed features. Finally, experiments conducted on the competition datasets show the superiority of our proposal, which achieved AUC score of 0.666 on dataset A and 0.902 on dataset B, the ablation studies also prove the efficiency of each feature. Code is publicly available at https://github.com/im0qianqian/WSDM2022TGP-AntGraph.

cs.SI↗

arXiv2022

Confidence May Cheat: Self-Training on Graph Neural Networks under Distribution Shift

Graph Convolutional Networks (GCNs) have recently attracted vast interest and achieved state-of-the-art performance on graphs, but its success could typically hinge on careful training with amounts of expensive and time-consuming labeled data. To alleviate labeled data scarcity, self-training methods have been widely adopted on graphs by labeling high-confidence unlabeled nodes and then adding them to the training step. In this line, we empirically make a thorough study for current self-training methods on graphs. Surprisingly, we find that high-confidence unlabeled nodes are not always useful, and even introduce the distribution shift issue between the original labeled dataset and the augmented dataset by self-training, severely hindering the capability of self-training on graphs. To this end, in this paper, we propose a novel Distribution Recovered Graph Self-Training framework (DR-GST), which could recover the distribution of the original labeled dataset. Specifically, we first prove the equality of loss function in self-training framework under the distribution shift case and the population distribution if each pseudo-labeled node is weighted by a proper coefficient. Considering the intractability of the coefficient, we then propose to replace the coefficient with the information gain after observing the same changing trend between them, where information gain is respectively estimated via both dropout variational inference and dropedge variational inference in DR-GST. However, such a weighted loss function will enlarge the impact of incorrect pseudo labels. As a result, we apply the loss correction method to improve the quality of pseudo labels. Both our theoretical analysis and extensive experiments on five benchmark datasets demonstrate the effectiveness of the proposed DR-GST, as well as each well-designed component in DR-GST.

cs.LG↗

arXiv2021

Conditional Attention Networks for Distilling Knowledge Graphs in Recommendation

Knowledge graph is generally incorporated into recommender systems to improve overall performance. Due to the generalization and scale of the knowledge graph, most knowledge relationships are not helpful for a target user-item prediction. To exploit the knowledge graph to capture target-specific knowledge relationships in recommender systems, we need to distill the knowledge graph to reserve the useful information and refine the knowledge to capture the users' preferences. To address the issues, we propose Knowledge-aware Conditional Attention Networks (KCAN), which is an end-to-end model to incorporate knowledge graph into a recommender system. Specifically, we use a knowledge-aware attention propagation manner to obtain the node representation first, which captures the global semantic similarity on the user-item network and the knowledge graph. Then given a target, i.e., a user-item pair, we automatically distill the knowledge graph into the target-specific subgraph based on the knowledge-aware attention. Afterward, by applying a conditional attention aggregation on the subgraph, we refine the knowledge graph to obtain target-specific node representations. Therefore, we can gain both representability and personalization to achieve overall performance. Experimental results on real-world datasets demonstrate the effectiveness of our framework over the state-of-the-art algorithms.

cs.LG↗

arXiv2021

MixSeq: Connecting Macroscopic Time Series Forecasting with Microscopic Time Series Data

Time series forecasting is widely used in business intelligence, e.g., forecast stock market price, sales, and help the analysis of data trend. Most time series of interest are macroscopic time series that are aggregated from microscopic data. However, instead of directly modeling the macroscopic time series, rare literature studied the forecasting of macroscopic time series by leveraging data on the microscopic level. In this paper, we assume that the microscopic time series follow some unknown mixture probabilistic distributions. We theoretically show that as we identify the ground truth latent mixture components, the estimation of time series from each component could be improved because of lower variance, thus benefitting the estimation of macroscopic time series as well. Inspired by the power of Seq2seq and its variants on the modeling of time series data, we propose Mixture of Seq2seq (MixSeq), an end2end mixture model to cluster microscopic time series, where all the components come from a family of Seq2seq models parameterized by different parameters. Extensive experiments on both synthetic and real-world data show the superiority of our approach.

cs.LG↗

arXiv2021

Real-time FPGA Design for OMP Targeting 8K Image Reconstruction

During the past decade, implementing reconstruction algorithms on hardware has been at the center of much attention in the field of real-time reconstruction in Compressed Sensing (CS). Orthogonal Matching Pursuit (OMP) is the most widely used reconstruction algorithm on hardware implementation because OMP obtains good quality reconstruction results under a proper time cost. OMP includes Dot Product (DP) and Least Square Problem (LSP). These two parts have numerous division calculations and considerable vector-based multiplications, which limit the implementation of real-time reconstruction on hardware. In the theory of CS, besides the reconstruction algorithm, the choice of sensing matrix affects the quality of reconstruction. It also influences the reconstruction efficiency by affecting the hardware architecture. Thus, designing a real-time hardware architecture of OMP needs to take three factors into consideration. The choice of sensing matrix, the implementation of DP and LSP. In this paper, a sensing matrix, which is sparsity and contains zero vectors mainly, is adopted to optimize the OMP reconstruction to break the bottleneck of reconstruction efficiency. Based on the features of the chosen matrix, the DP and LSP are implemented by simple shift, add and comparing procedures. This work is implemented on the Xilinx Virtex UltraScale+ FPGA device. To reconstruct a digital signal with 1024 length under 0.25 sampling rate, the proposal method costs 0.818us while the state-of-the-art costs 238$us. Thus, this work speedups the state-of-the-art method 290 times. This work costs 0.026s to reconstruct an 8K gray image, which achieves 30FPS real-time reconstruction.

cs.MM↗

arXiv2021

SIFN: A Sentiment-aware Interactive Fusion Network for Review-based Item Recommendation

Recent studies in recommender systems have managed to achieve significantly improved performance by leveraging reviews for rating prediction. However, despite being extensively studied, these methods still suffer from some limitations. First, previous studies either encode the document or extract latent sentiment via neural networks, which are difficult to interpret the sentiment of reviewers intuitively. Second, they neglect the personalized interaction of reviews with user/item, i.e., each review has different contributions when modeling the sentiment preference of user/item. To remedy these issues, we propose a Sentiment-aware Interactive Fusion Network (SIFN) for review-based item recommendation. Specifically, we first encode user/item reviews via BERT and propose a light-weighted sentiment learner to extract semantic features of each review. Then, we propose a sentiment prediction task that guides the sentiment learner to extract sentiment-aware features via explicit sentiment labels. Finally, we design a rating prediction task that contains a rating learner with an interactive and fusion module to fuse the identity (i.e., user and item ID) and each review representation so that various interactive features can synergistically influence the final rating score. Experimental results on five real-world datasets demonstrate that the proposed model is superior to state-of-the-art models.

cs.IR↗

arXiv2021

Efficient Optimal Selection for Composited Advertising Creatives with Tree Structure

Ad creatives are one of the prominent mediums for online e-commerce advertisements. Ad creatives with enjoyable visual appearance may increase the click-through rate (CTR) of products. Ad creatives are typically handcrafted by advertisers and then delivered to the advertising platforms for advertisement. In recent years, advertising platforms are capable of instantly compositing ad creatives with arbitrarily designated elements of each ingredient, so advertisers are only required to provide basic materials. While facilitating the advertisers, a great number of potential ad creatives can be composited, making it difficult to accurately estimate CTR for them given limited real-time feedback. To this end, we propose an Adaptive and Efficient ad creative Selection (AES) framework based on a tree structure. The tree structure on compositing ingredients enables dynamic programming for efficient ad creative selection on the basis of CTR. Due to limited feedback, the CTR estimator is usually of high variance. Exploration techniques based on Thompson sampling are widely used for reducing variances of the CTR estimator, alleviating feedback sparsity. Based on the tree structure, Thompson sampling is adapted with dynamic programming, leading to efficient exploration for potential ad creatives with the largest CTR. We finally evaluate the proposed algorithm on the synthetic dataset and the real-world dataset. The results show that our approach can outperform competing baselines in terms of convergence rate and overall CTR.

cs.IR↗

arXiv2021

Automated Creative Optimization for E-Commerce Advertising

Advertising creatives are ubiquitous in E-commerce advertisements and aesthetic creatives may improve the click-through rate (CTR) of the products. Nowadays smart advertisement platforms provide the function of compositing creatives based on source materials provided by advertisers. Since a great number of creatives can be generated, it is difficult to accurately predict their CTR given a limited amount of feedback. Factorization machine (FM), which models inner product interaction between features, can be applied for the CTR prediction of creatives. However, interactions between creative elements may be more complex than the inner product, and the FM-estimated CTR may be of high variance due to limited feedback. To address these two issues, we propose an Automated Creative Optimization (AutoCO) framework to model complex interaction between creative elements and to balance between exploration and exploitation. Specifically, motivated by AutoML, we propose one-shot search algorithms for searching effective interaction functions between elements. We then develop stochastic variational inference to estimate the posterior distribution of parameters based on the reparameterization trick, and apply Thompson Sampling for efficiently exploring potentially better creatives. We evaluate the proposed method with both a synthetic dataset and two public datasets. The experimental results show our method can outperform competing baselines with respect to cumulative regret. The online A/B test shows our method leads to a 7 increase in CTR compared to the baseline.

cs.IR↗

arXiv2021

A Hybrid Bandit Model with Visual Priors for Creative Ranking in Display Advertising

Creative plays a great important role in e-commerce for exhibiting products. Sellers usually create multiple creatives for comprehensive demonstrations, thus it is crucial to display the most appealing design to maximize the Click-Through Rate~(CTR). For this purpose, modern recommender systems dynamically rank creatives when a product is proposed for a user. However, this task suffers more cold-start problem than conventional products recommendation In this paper, we propose a hybrid bandit model with visual priors which first makes predictions with a visual evaluation, and then naturally evolves to focus on the specialities through the hybrid bandit model. Our contributions are three-fold: 1) We present a visual-aware ranking model (called VAM) that incorporates a list-wise ranking loss for ordering the creatives according to the visual appearance. 2) Regarding visual evaluations as a prior, the hybrid bandit model (called HBM) is proposed to evolve consistently to make better posteriori estimations by taking more observations into consideration for online scenarios. 3) A first large-scale creative dataset, CreativeRanking, is constructed, which contains over 1.7M creatives of 500k products as well as their real impression and click data. Extensive experiments have also been conducted on both our dataset and public Mushroom dataset, demonstrating the effectiveness of the proposed method.

cs.CV↗

arXiv2021

LinkLouvain: Link-Aware A/B Testing and Its Application on Online Marketing Campaign

A lot of online marketing campaigns aim to promote user interaction. The average treatment effect (ATE) of campaign strategies need to be monitored throughout the campaign. A/B testing is usually conducted for such needs, whereas the existence of user interaction can introduce interference to normal A/B testing. With the help of link prediction, we design a network A/B testing method LinkLouvain to minimize graph interference and it gives an accurate and sound estimate of the campaign's ATE. In this paper, we analyze the network A/B testing problem under a real-world online marketing campaign, describe our proposed LinkLouvain method, and evaluate it on real-world data. Our method achieves significant performance compared with others and is deployed in the online marketing campaign.

cs.SI↗

arXiv2020

A Natural Language Processing Pipeline of Chinese Free-text Radiology Reports for Liver Cancer Diagnosis

Despite the rapid development of natural language processing (NLP) implementation in electronic medical records (EMRs), Chinese EMRs processing remains challenging due to the limited corpus and specific grammatical characteristics, especially for radiology reports. In this study, we designed an NLP pipeline for the direct extraction of clinically relevant features from Chinese radiology reports, which is the first key step in computer-aided radiologic diagnosis. The pipeline was comprised of named entity recognition, synonyms normalization, and relationship extraction to finally derive the radiological features composed of one or more terms. In named entity recognition, we incorporated lexicon into deep learning model bidirectional long short-term memory-conditional random field (BiLSTM-CRF), and the model finally achieved an F1 score of 93.00%. With the extracted radiological features, least absolute shrinkage and selection operator and machine learning methods (support vector machine, random forest, decision tree, and logistic regression) were used to build the classifiers for liver cancer prediction. For liver cancer diagnosis, random forest had the highest predictive performance in liver cancer diagnosis (F1 score 86.97%, precision 87.71%, and recall 86.25%). This work was a comprehensive NLP study focusing on Chinese radiology reports and the application of NLP in cancer risk prediction. The proposed NLP pipeline for the radiological feature extraction could be easily implemented in other kinds of Chinese clinical texts and other disease predictive tasks.

cs.CL↗

arXiv2020

Hyperfine-mediated effects in a Lu$^+$ optical clock

We consider hyperfine-mediated effects for clock transitions in $^{176}$Lu$^+$. Mixing of fine structure levels due to the hyperfine interaction bring about modifications to Landé $g$-factors and the quadrupole moment for a given state. Explicit expressions are derived for both $g$-factor and quadrupole corrections, for which leading order terms arise from the nuclear magnetic dipole coupling. High accuracy measurements of the $g$-factors for the $^1S_0$ and $^3D_1$ hyperfine levels are carried out, which provide an experimental determination of the leading order correction terms.

physics.atom-ph↗