Structure-Based Drug Design (SBDD) has emerged as a popular approach in drug discovery, leveraging three-dimensional protein structures to generate drug ligands. However, existing generative models encounter several key challenges: (1) Incorporating boundary condition constraints, (2) Integrating hierarchical structural conditions and (3) Ensuring spatial modeling fidelity. To overcome these limitations, we propose SculptDrug, a spatial condition-aware generative model based on Bayesian Flow Networks (BFNs). First, SculptDrug follows a BFNs-based framework and employs a progressive denoising strategy to ensure spatial modeling fidelity, iteratively refining atom positions while enhancing local interactions for precise spatial alignment. Second, we introduce the Boundary Awareness Block, which incorporates protein surface constraints into the generative process to ensure that the generated ligands are geometrically compatible with the target protein. Finally, we design a Hierarchical Encoder that captures global structural context while preserving fine-grained molecular interactions, ensuring overall consistency and accurate ligand-protein conformations. We evaluate SculptDrug on the CrossDocked dataset, and experimental results demonstrate that SculptDrug outperforms state-of-the-art baselines, proving the efficacy of spatial condition-aware modeling.

In the field of material science, the analysis of the properties of crystalline materials is of key importance. Recently, machine learning has become a prominent tool for predicting the properties of materials based on their structure. However, the application of machine learning to crystal property prediction faces two significant challenges. The first is the scarcity of labeled data, due to the time-consuming and resource-intensive process of crystal property labeling. The second is the importance of leveraging specialized knowledge when performing crystal structure analysis, which requires adapting machine learning methods specifically for the crystal domain. In this paper, we propose a new semi-supervised framework, aKnowledge-BasedSemi-Supervised crystal property prediction (KBSS) framework, which employs consistency regularization to leverage both labeled and unlabeled data while incorporating crystal knowledge guidance. Specifically, to use unlabeled data efficiently, the KBSS framework incorporates two key modules: a knowledge-guided augmentation (KGA) module and an adaptive pseudo-label filtering (APF) module. The KGA module utilizes the Monte Carlo method to leverage knowledge from the crystal domain to guide weak and strong augmentations of crystal structures. The APF module enhances the pseudo-labeling process for unlabeled crystal data by enabling task-guided uncertainty adjustment and category-aware pseudo-label selection. The experimental results show that KBSS achieves state-of-the-art performance. All code is publicly available athttps://github.com/HaominYu0/KBSS.

Passenger demand forecasting helps optimize vehicle scheduling, thereby improving urban efficiency. Recently, attention-based methods have been used to adequately capture the dynamic nature of spatio-temporal data. However, existing methods that rely on heuristic masking strategies cannot fully adapt to the complex spatio-temporal correlations, hindering the model from focusing on the right context. These works also overlook the high-level correlations that exist in the real world. Effectively integrating these high-level correlations with the original correlations is crucial. To fill this gap, we propose the Aggregation Differential Transformer (ADFormer), which offers new insights to demand forecasting promotion. Specifically, we utilize Differential Attention to capture the original spatial correlations and achieve attention denoising. Meanwhile, we design distinct aggregation strategies based on the nature of space and time. Then, the original correlations are unified with the high-level correlations, enabling the model to capture holistic spatio-temporal relations. Experiments conducted on taxi and bike datasets confirm the effectiveness and efficiency of our model, demonstrating its practical value. The code is available at https://github.com/decisionintelligence/ADFormer.

Accurate vessel trajectory prediction facilitates improved navigational safety, routing, and environmental protection.However, existing prediction methods are challenged by the irregular sampling time intervals of the vessel tracking data from the global AIS system and the complexity of vessel movement.These aspects complicate model learning and generalization.To address these challenges and improve vessel trajectory prediction, we propose Multi-modAl Knowledge-Enhanced fRamework (MAKER) for vessel trajectory prediction.To contend better with the irregular sampling time intervals, MAKER features a Large language model-guided Knowledge Transfer (LKT) module that leverages pre-trained language models to transfer trajectory-specific contextual knowledge effectively.To enhance the ability to learn complex trajectory patterns, MAKER incorporates a Knowledge-based Self-paced Learning (KSL) module.This module employs kinematic knowledge to progressively integrate complex patterns during training, allowing for adaptive learning and enhanced generalization.Experimental results on two vessel trajectory datasets show that MAKER can improve the prediction accuracy of state-of-the-art methods by 12.08%-17.86%.

Accurate long-term forecasting from multivariate time series has important real-world applications. However, achieving this so is challenging. Thus, analyses reveal that time series that span long durations often exhibit dynamic and disrupted correlations. State-of-the-art methods employ attention mechanisms to capture dynamic correlations, but they often do not contend well with disrupted correlations, which reduces prediction accuracy. We introduce local and global information concepts and then leverage these in a Memory Guided Transformer, called the Memformer. By integrating patch-wise recurrent graph learning and global attention, the Memformer aims to capture dynamic correlations and take disrupted correlations into account. We also integrate a so-called Alternating Memory Enhancer into the Memformer to capture correlations between local and global information. We report on experiments that offer insight into the effectiveness of the Memformer at capturing dynamic correlations and its robustness to disrupted correlations. The experiments offer evidence that the new method is capable of advancing the state-of-the-art in forecasting accuracy on real-world datasets.

PM$_{2.5}$concentration forecasting is important yet challenging. First, complicated local fluctuations in PM$_{2.5}$concentrations disturb modeling global trends. Second, forecasting errors are often accumulated through an autoregressive process. To contend with the two challenges, we propose aCategoryGuidance based PM${_{2.5}}$sequenceForecasting training framework (CGF) to enhance the performance of existing PM${_{2.5}}$concentration forecasting models. CGF contains a Category based Representation Learning (CRL) module and a Category based Self-paced Learning (CSL) module, both of which utilize PM${_{2.5}}$category information that is easily obtained and publicly available. First, CRL employs category information to guide forecasting models to produce more robust hidden representations that are insensitive to local fluctuations, thus alleviating the negative impact of local fluctuations. Second, CSL adaptively selects real PM${_{2.5}}$concentration values versus autoregressive PM${_{2.5}}$forecast values when training forecasting models, helping alleviate error accumulations. The CGF framework is applied to existing PM${_{2.5}}$forecasting models, and the experimental results on two real-world datasets demonstrate that CGF is able to consistently improve the accuracy of existing forecasting models. Furthermore, to validate the generality of CGF, we conduct extensional experiments in two other time-series prediction tasks, including exchange rate forecasting and electricity forecasting. The experimental results also verify the effectiveness of CGF.

As air pollution problems become increasingly serious, PM2.5forecasting based on spatio-temporal observation data has received widespread attention. This forecasting task is full of challenges given the complicated producing factors and fickle transmission process of PM2.5. However, most existing forecasting methods only exploit the spatial dependency by graph networks with fixed adjacency matrices, ignoring the dynamic spatio-temporal correlation of PM2.5concentrations. In this paper, we propose a dual-stage dynamic spatio-temporal graph network (DDGNet) to model dynamic correlations for PM2.5prediction of different cities. Specifically, DDGNet consists of two major stages: (1) dynamic graph construction to identify potentially informative neighbors for each node (a city) in every forecasting period; (2) graph attention networks to dynamically determine linking weights for each vertex to its neighbors. We evaluate DDGNet on three real-world datasets and compare it with several baselines. The experimental results demonstrate that our method achieves the state-of-the-art performance.

Air pollution monitoring has attracted much attention in recent years. However, accurate and high-resolution monitoring of atmospheric pollution remains challenging. There are two types of devices for air pollution monitoring, i.e., static stations and mobile stations. Static stations can provide accurate pollution measurements but their spatial distribution is sparse because of their high expense. In contrast, mobile stations offer an effective solution for dense placement by utilizing low-cost air monitoring sensors, whereas their measurements are less accurate. In this work, we propose a data-driven model based on deep neural networks, referred to as AirNet, for calibrating low-cost air monitoring sensors. Unlike traditional methods, which treat the calibration task as a point-to-point regression problem, we model it as a sequence-to-point mapping problem by introducing historical data sequences from both a mobile station (to be calibrated) and the referred static station. Specifically, AirNet first extracts an observation trend feature of the mobile station and a reference trend feature of the static station via dual encoder neural networks. Then, a social-based guidance mechanism is designed to select periodic and adjacent features. Finally, the features are fused and fed into a decoder to obtain a calibrated measurement. We evaluate the proposed method on two real-world datasets and compare it with six baselines. The experimental results demonstrate that our method yields the best performance.

Air quality affects social activities and human health. Air quality prediction, especially for extreme events such as severe haze pollution, plays an essential guiding role in government decision-making and outdoor activity scheduling. Established prediction models face the challenges of forecasting extreme values and long-term tendency. In this paper, we propose an extreme value attention network (EvaNet) based on encoder and decoder framework to achieve long-term air quality prediction. This model designs an extreme value attention mechanism to alleviate the impact of sudden changes on prediction. In addition, to capture long-term dependence relationships, EvaNet introduces a temporal attention mechanism. Integrating the dual attention mechanisms, the extracted features are fed into a decoder to yield the final prediction. The experiments evaluated on two real-world air quality datasets show the superiority of our method against other state-of-the-art baselines.

Computer vision based methods have been widely used in surface defect inspection. However, most of these approaches are task specific, and it is hard to transfer them to similar detection scenarios. This paper proposes an entity sparsity pursuit (ESP) method to identify surface defects. Based on the observation that surface image textures usually form a low-rank structure and the structure can be violated by the presence of rare defects, we formulate the detection task as a low-rank and ESP problem. To alleviate the feature shortage issue existed in industrial gray-scale images, we customize a kind of intuitive features for surface defect inspection. Different from previous work utilizing complicated regularization terms, we resort to mine intrinsic priors of defect images, which can be neatly incorporated into the designed architecture. The proposed model is compact and able to detect surface defects in an unsupervised manner. To fully evaluate the presented method, we conduct a series of experiments using three real-world and one synthetic defect datasets. Experimental results demonstrate that ESP outperforms state-of-the-art methods.

Rail surface inspection using visual inspection system is an important part of railway maintenance. However, accurate and efficient identification of possible defects remains challenging. This paper proposes a background-oriented defect inspector (BODI) to improve defect detection by considering specified characteristics of the track during inspection. Reformulating the inspection task in this manner offers a new way to model rail surface images. More specifically, BODI features a random sampling stage to obtain a compact background representation without any prior information. A sufficient number of random selections generates adequate and diverse background statistics, and defect-determination and a fusion of procedures then determine whether current pixel belongs to the background. Finally, a background update mechanism and parallelism ensure real-time applicability. The proposed BODI is evaluated on a working railway line. The experimental results demonstrate that it outperforms state-of-the-art methods.

In this paper, we propose an effective approach to detect defects in fabrics. Based on the observation that fabric textures usually form a low-rank structure and the structure can be violated by the presence of defects, we formulate the task as a low-rank and sparse matrix decomposition problem. Moreover, the prior that defects tend to be continuous regions is considered in our model and the estimation of defect levels is properly solved by introducing an integration mechanism. Experimental results demonstrate that our proposed method can not only detect defects accurately but also have greater ability to preserve defect details than traditional approaches.

With the ever-increasing growth of the Internet, numerous copies of documents become serious problem for search engine, opinion mining and many other web applications. Since partial-duplicates only contain a small piece of text taken from other sources and most existing near-duplicate detection approaches focus on document level, partial duplicates can not be dealt with well. In this paper, we propose a novel algorithm to realize the partial-duplicate detection task. Besides the similarities between documents, our proposed algorithm can simultaneously locate the duplicated parts. The main idea is to divide the partial-duplicate detection task into two subtasks: sentence level near-duplicate detection and sequence matching. For evaluation, we compare the proposed method with other approaches on both English and Chinese web collections. Experimental results appear to support that our proposed method is effectively and efficiently to detect both partial-duplicates on large web collections.