促性腺营养蛋白释放激素受体（GNRH1R）是治疗子宫疾病的有前途的治疗靶标。迄今为止，在临床研究中可以使用几个GNRH1R拮抗剂，而不满足多个财产约束。为了填补这一空白，我们旨在开发一个基于学习的框架，以促进有效，有效地发现具有理想特性的新的口服小型分子药物靶向GNRH1R。在目前的工作中，首先通过充分利用已知活性化合物和靶蛋白的结构的信息，首先提出了配体和结构组合模型，即LS-Molgen，首先提出了分子生成的方法，该信息通过其出色的性能证明了这一点。比分别基于配体或结构方法。然后，进行了A中的计算机筛选，包括活性预测，ADMET评估，分子对接和FEP计算，其中约30,000个生成的新型分子被缩小到8，以进行实验合成和验证。体外和体内实验表明，其中三个表现出有效的抑制活性（化合物5 IC50 = 0.856 nm，化合物6 IC50 = 0.901 nm，化合物7 IC50 = 2.54 nm对GNRH1R，并且化合物5在基本PK属性中表现良好例如半衰期，口服生物利用度和PPB等。我们认为，提议的配体和结构组合结合的分子生成模型和整个计算机辅助工作流程可能会扩展到从头开始的类似任务或铅优化的类似任务。

交通预测在智能运输系统中起着不可或缺的作用，使每日旅行更方便和更安全。然而，时空相关的动态演化使得准确的流量预测非常困难。现有工作主要采用图形神经NetWroks（GNNS）和深度时间序列模型（例如，复发性神经网络），以捕获动态交通系统中的复杂时空模式。对于空间模式，GNN难以在道路网络中提取全局空间信息，即远程传感器信息。虽然我们可以使用自我关注来提取全球空间信息，如前面的工作中，它也伴随着巨大的资源消耗。对于时间模式，交通数据不仅易于识别每日和每周趋势，而且难以识别由事故引起的短期噪音（例如，汽车事故和雷暴）。现有交通模型难以在时间序列中区分复杂的时间模式，因此难以实现准确的时间依赖。为了解决上述问题，我们提出了一种新颖的噪声感知高效时空变压器架构，用于准确的交通预测，名为StFormer。 Stformer由两个组件组成，这是噪声感知的时间自我关注（NATSA）和基于图形的稀疏空间自我关注（GBS3A）。 NATSA将高频分量和低频分量与时间序列分开以消除噪声并分别通过学习滤波器和时间自我关注捕获稳定的时间依赖性。 GBS3A以基于图形的稀疏查询替换vanilla自我关注的完整查询，以减少时间和内存使用情况。四个现实世界交通数据集的实验表明，履带器优于较低的计算成本的最先进的基线。

交通预测在智能交通系统中很重要，有利于交通安全，但由于现实世界交通系统中的复杂和动态的时空依赖性，这是非常具有挑战性的。先前的方法使用预定义或学习的静态图来提取空间相关性。但是，基于静态图形的方法无法挖掘交通网络的演变。研究人员随后为每次切片生成动态图形以反映空间相关性的变化，但它们遵循独立建模的时空依赖性的范例，忽略了串行空间影响。在本文中，我们提出了一种新的基于跨时动态图形的深度学习模型，名为CDGNet，用于交通预测。该模型能够通过利用横行动态图来有效地捕获每个时切片和其历史时片之间的串联空间依赖性。同时，我们设计了稀疏横行动态图的浇注机制，符合现实世界中的稀疏空间相关性。此外，我们提出了一种新颖的编码器解码器架构，用于结合基于交叉时间动态图形的GCN，用于多步行量预测。三个现实世界公共交通数据集的实验结果表明CDGNET优于最先进的基线。我们还提供了一种定性研究来分析我们建筑的有效性。

交通预测是智能交通系统的问题（ITS），并为个人和公共机构是至关重要的。因此，研究高度重视应对准确预报交通系统的复杂的时空相关性。但是，有两个挑战：1）大多数流量预测研究主要集中在造型相邻传感器的相关性，而忽略远程传感器，例如，商务区有类似的时空模式的相关性; 2）使用静态邻接矩阵中曲线图的卷积网络（GCNs）的现有方法不足以反映在交通系统中的动态空间依赖性。此外，它采用自注意所有的传感器模型动态关联细粒度方法忽略道路网络分层信息，并有二次计算复杂性。在本文中，我们提出了一种新动态多图形卷积递归网络（DMGCRN），以解决上述问题，可以同时距离的空间相关性，结构的空间相关性，和所述时间相关性进行建模。那么，只使用基于距离的曲线图来捕获空间信息从节点是接近距离也构建了一个新潜曲线图，其编码的道路之间的相关性的结构来捕获空间信息从节点在结构上相似。此外，我们在不同的时间将每个传感器的邻居到粗粒区域，并且动态地分配不同的权重的每个区域。同时，我们整合动态多图卷积网络到门控重复单元（GRU）来捕获时间依赖性。三个真实世界的交通数据集大量的实验证明，我们提出的算法优于国家的最先进的基线。

由于流量大数据的增加，交通预测逐渐引起了研究人员的注意力。因此，如何在交通数据中挖掘复杂的时空相关性以预测交通状况更准确地成为难题。以前的作品组合图形卷积网络（GCNS）和具有深度序列模型的自我关注机制（例如，复发性神经网络），分别捕获时空相关性，忽略时间和空间的关系。此外，GCNS受到过平滑问题的限制，自我关注受到二次问题的限制，导致GCN缺乏全局代表能力，自我注意力效率低下捕获全球空间依赖性。在本文中，我们提出了一种新颖的交通预测深入学习模型，命名为多语境意识的时空关节线性关注（STJLA），其对时空关节图应用线性关注以捕获所有时空之间的全球依赖性节点有效。更具体地，STJLA利用静态结构上下文和动态语义上下文来提高模型性能。基于Node2VEC和单热编码的静态结构上下文丰富了时空位置信息。此外，基于多头扩散卷积网络的动态空间上下文增强了局部空间感知能力，并且基于GRU的动态时间上下文分别稳定了线性关注的序列位置信息。在两个现实世界交通数据集，英格兰和PEMSD7上的实验表明，我们的Stjla可以获得高达9.83％和3.08％，在最先进的基线上的衡量标准的准确性提高。

Dataset distillation has emerged as a prominent technique to improve data efficiency when training machine learning models. It encapsulates the knowledge from a large dataset into a smaller synthetic dataset. A model trained on this smaller distilled dataset can attain comparable performance to a model trained on the original training dataset. However, the existing dataset distillation techniques mainly aim at achieving the best trade-off between resource usage efficiency and model utility. The security risks stemming from them have not been explored. This study performs the first backdoor attack against the models trained on the data distilled by dataset distillation models in the image domain. Concretely, we inject triggers into the synthetic data during the distillation procedure rather than during the model training stage, where all previous attacks are performed. We propose two types of backdoor attacks, namely NAIVEATTACK and DOORPING. NAIVEATTACK simply adds triggers to the raw data at the initial distillation phase, while DOORPING iteratively updates the triggers during the entire distillation procedure. We conduct extensive evaluations on multiple datasets, architectures, and dataset distillation techniques. Empirical evaluation shows that NAIVEATTACK achieves decent attack success rate (ASR) scores in some cases, while DOORPING reaches higher ASR scores (close to 1.0) in all cases. Furthermore, we conduct a comprehensive ablation study to analyze the factors that may affect the attack performance. Finally, we evaluate multiple defense mechanisms against our backdoor attacks and show that our attacks can practically circumvent these defense mechanisms.

Blind image quality assessment (BIQA) remains challenging due to the diversity of distortion and image content variation, which complicate the distortion patterns crossing different scales and aggravate the difficulty of the regression problem for BIQA. However, existing BIQA methods often fail to consider multi-scale distortion patterns and image content, and little research has been done on learning strategies to make the regression model produce better performance. In this paper, we propose a simple yet effective Progressive Multi-Task Image Quality Assessment (PMT-IQA) model, which contains a multi-scale feature extraction module (MS) and a progressive multi-task learning module (PMT), to help the model learn complex distortion patterns and better optimize the regression issue to align with the law of human learning process from easy to hard. To verify the effectiveness of the proposed PMT-IQA model, we conduct experiments on four widely used public datasets, and the experimental results indicate that the performance of PMT-IQA is superior to the comparison approaches, and both MS and PMT modules improve the model's performance.

The development of social media user stance detection and bot detection methods rely heavily on large-scale and high-quality benchmarks. However, in addition to low annotation quality, existing benchmarks generally have incomplete user relationships, suppressing graph-based account detection research. To address these issues, we propose a Multi-Relational Graph-Based Twitter Account Detection Benchmark (MGTAB), the first standardized graph-based benchmark for account detection. To our knowledge, MGTAB was built based on the largest original data in the field, with over 1.55 million users and 130 million tweets. MGTAB contains 10,199 expert-annotated users and 7 types of relationships, ensuring high-quality annotation and diversified relations. In MGTAB, we extracted the 20 user property features with the greatest information gain and user tweet features as the user features. In addition, we performed a thorough evaluation of MGTAB and other public datasets. Our experiments found that graph-based approaches are generally more effective than feature-based approaches and perform better when introducing multiple relations. By analyzing experiment results, we identify effective approaches for account detection and provide potential future research directions in this field. Our benchmark and standardized evaluation procedures are freely available at: https://github.com/GraphDetec/MGTAB.

Given the increasingly intricate forms of partial differential equations (PDEs) in physics and related fields, computationally solving PDEs without analytic solutions inevitably suffers from the trade-off between accuracy and efficiency. Recent advances in neural operators, a kind of mesh-independent neural-network-based PDE solvers, have suggested the dawn of overcoming this challenge. In this emerging direction, Koopman neural operator (KNO) is a representative demonstration and outperforms other state-of-the-art alternatives in terms of accuracy and efficiency. Here we present KoopmanLab, a self-contained and user-friendly PyTorch module of the Koopman neural operator family for solving partial differential equations. Beyond the original version of KNO, we develop multiple new variants of KNO based on different neural network architectures to improve the general applicability of our module. These variants are validated by mesh-independent and long-term prediction experiments implemented on representative PDEs (e.g., the Navier-Stokes equation and the Bateman-Burgers equation) and ERA5 (i.e., one of the largest high-resolution data sets of global-scale climate fields). These demonstrations suggest the potential of KoopmanLab to be considered in diverse applications of partial differential equations.

A recent study has shown a phenomenon called neural collapse in that the within-class means of features and the classifier weight vectors converge to the vertices of a simplex equiangular tight frame at the terminal phase of training for classification. In this paper, we explore the corresponding structures of the last-layer feature centers and classifiers in semantic segmentation. Based on our empirical and theoretical analysis, we point out that semantic segmentation naturally brings contextual correlation and imbalanced distribution among classes, which breaks the equiangular and maximally separated structure of neural collapse for both feature centers and classifiers. However, such a symmetric structure is beneficial to discrimination for the minor classes. To preserve these advantages, we introduce a regularizer on feature centers to encourage the network to learn features closer to the appealing structure in imbalanced semantic segmentation. Experimental results show that our method can bring significant improvements on both 2D and 3D semantic segmentation benchmarks. Moreover, our method ranks 1st and sets a new record (+6.8% mIoU) on the ScanNet200 test leaderboard. Code will be available at https://github.com/dvlab-research/Imbalanced-Learning.