图神经网络（GNN）是机器学习中非常流行的方法，并且非常成功地应用于分子和材料的性质。众所周知，一阶GNN是不完整的，即存在不同的图形，但在通过GNN的镜头看到时似乎相同。因此，更复杂的方案旨在提高其分辨能力。但是，在分子（以及更一般的点云）上的应用，为问题添加了几何维度。构造分子图表表示原子的最直接和普遍的方法将原子视为图中的顶点，并在所选截止中的每对原子之间绘制一个键。键可以用原子之间的距离进行装饰，所得的“距离图NN”（DGNN）在经验上已证明了出色的分辨能力，并广泛用于化学ML，所有已知的不可区分的图都在完全连接的极限中解析。在这里，我们表明，即使对于由3D原子云引起的完全连接图的受限情况也不完整。我们构造了一对不同的点云对产生图形，对于任何截止半径，基于一阶Weisfeiler-Lehman测试都是等效的。这类退化的结构包括化学上可见的构型，为某些完善的GNN架构的原子学机器学习设定了最终的限制。在原子环境描述中明确使用角度或方向信息的模型可以解决这些变性。

域适应性是现代机器学习中的一种流行范式，旨在解决培训或验证数据集之间具有用于学习和测试分类器（源域）和潜在的大型未标记数据集的培训或验证数据集之间的分歧问题，其中利用了模型（目标域）（目标域）（目标域） 。任务是找到源数据集的源和目标数据集的这种常见表示，其中源数据集提供了培训的信息，因此可以最大程度地减少来源和目标之间的差异。目前，最流行的领域适应性解决方案是基于训练神经网络，这些神经网络结合了分类和对抗性学习模块，这些模块是饥饿的，通常很难训练。我们提出了一种称为域适应性主成分分析（DAPCA）的方法，该方法发现线性减少的数据表示有助于解决域适应任务。 DAPCA基于数据点对之间引入正权重，并概括了主成分分析的监督扩展。 DAPCA代表一种迭代算法，因此在每次迭代中都解决了一个简单的二次优化问题。保证算法的收敛性，并且在实践中的迭代次数很少。我们验证了先前提出的用于解决域适应任务的基准的建议算法，还显示了在生物医学应用中对单细胞法数据集进行分析中使用DAPCA的好处。总体而言，考虑到源域和目标域之间可能的差异，DAPCA可以作为许多机器学习应用程序中有用的预处理步骤。

几乎每个机器学习算法的输入瞄准原子秤上的物质属性涉及笛卡尔原子坐标列表的转换为更称对称表示。许多最流行的表示可以被视为原子密度的对称相关性的扩展，并且主要在于基础的选择。相当大的努力一直致力于优化基础集，通常由关于回归目标行为的启发式考虑因素驱动。在这里，我们采取了不同的无监督的观点，旨在确定以最紧凑的方式进行编码的基础，可能是与手头数据集相关的结构信息。对于每个训练数据集和基础函数数，可以确定在这种意义上最佳的独特基础，并且可以通过用样条近似于近似地基于原始基础来计算。我们证明，这种结构产生了准确和计算效率的表示，特别是在构建对应于高于高机标相关性的表示时。我们提出了涉及分子和凝聚相机器学习模型的示例。

本文提出并调查了数据驱动知识发现算法的代理辅助性能预测方法。该方法是基于识别用于预测目标算法的质量和性能的代理模型。实施和研究了所提出的方法，以应用于急性冠状动脉综合征患者电子健康记录中可解释临床途径的进化算法。几种聚类指标和执行时间分别用作目标质量和性能度量。开发了一种基于提出的算法特征和特征分析方法的分析软件原型，以提供更可解释的目标算法的性能和质量的预测，可以进一步用于参数调谐。

While the brain connectivity network can inform the understanding and diagnosis of developmental dyslexia, its cause-effect relationships have not yet enough been examined. Employing electroencephalography signals and band-limited white noise stimulus at 4.8 Hz (prosodic-syllabic frequency), we measure the phase Granger causalities among channels to identify differences between dyslexic learners and controls, thereby proposing a method to calculate directional connectivity. As causal relationships run in both directions, we explore three scenarios, namely channels' activity as sources, as sinks, and in total. Our proposed method can be used for both classification and exploratory analysis. In all scenarios, we find confirmation of the established right-lateralized Theta sampling network anomaly, in line with the temporal sampling framework's assumption of oscillatory differences in the Theta and Gamma bands. Further, we show that this anomaly primarily occurs in the causal relationships of channels acting as sinks, where it is significantly more pronounced than when only total activity is observed. In the sink scenario, our classifier obtains 0.84 and 0.88 accuracy and 0.87 and 0.93 AUC for the Theta and Gamma bands, respectively.

Differentiable Architecture Search (DARTS) has attracted considerable attention as a gradient-based Neural Architecture Search (NAS) method. Since the introduction of DARTS, there has been little work done on adapting the action space based on state-of-art architecture design principles for CNNs. In this work, we aim to address this gap by incrementally augmenting the DARTS search space with micro-design changes inspired by ConvNeXt and studying the trade-off between accuracy, evaluation layer count, and computational cost. To this end, we introduce the Pseudo-Inverted Bottleneck conv block intending to reduce the computational footprint of the inverted bottleneck block proposed in ConvNeXt. Our proposed architecture is much less sensitive to evaluation layer count and outperforms a DARTS network with similar size significantly, at layer counts as small as 2. Furthermore, with less layers, not only does it achieve higher accuracy with lower GMACs and parameter count, GradCAM comparisons show that our network is able to better detect distinctive features of target objects compared to DARTS.

We propose an ensemble approach to predict the labels in linear programming word problems. The entity identification and the meaning representation are two types of tasks to be solved in the NL4Opt competition. We propose the ensembleCRF method to identify the named entities for the first task. We found that single models didn't improve for the given task in our analysis. A set of prediction models predict the entities. The generated results are combined to form a consensus result in the ensembleCRF method. We present an ensemble text generator to produce the representation sentences for the second task. We thought of dividing the problem into multiple small tasks due to the overflow in the output. A single model generates different representations based on the prompt. All the generated text is combined to form an ensemble and produce a mathematical meaning of a linear programming problem.

Diabetic Retinopathy (DR) is a leading cause of vision loss in the world, and early DR detection is necessary to prevent vision loss and support an appropriate treatment. In this work, we leverage interactive machine learning and introduce a joint learning framework, termed DRG-Net, to effectively learn both disease grading and multi-lesion segmentation. Our DRG-Net consists of two modules: (i) DRG-AI-System to classify DR Grading, localize lesion areas, and provide visual explanations; (ii) DRG-Expert-Interaction to receive feedback from user-expert and improve the DRG-AI-System. To deal with sparse data, we utilize transfer learning mechanisms to extract invariant feature representations by using Wasserstein distance and adversarial learning-based entropy minimization. Besides, we propose a novel attention strategy at both low- and high-level features to automatically select the most significant lesion information and provide explainable properties. In terms of human interaction, we further develop DRG-Net as a tool that enables expert users to correct the system's predictions, which may then be used to update the system as a whole. Moreover, thanks to the attention mechanism and loss functions constraint between lesion features and classification features, our approach can be robust given a certain level of noise in the feedback of users. We have benchmarked DRG-Net on the two largest DR datasets, i.e., IDRID and FGADR, and compared it to various state-of-the-art deep learning networks. In addition to outperforming other SOTA approaches, DRG-Net is effectively updated using user feedback, even in a weakly-supervised manner.

Nowadays, feature selection is frequently used in machine learning when there is a risk of performance degradation due to overfitting or when computational resources are limited. During the feature selection process, the subset of features that are most relevant and least redundant is chosen. In recent years, it has become clear that, in addition to relevance and redundancy, features' complementarity must be considered. Informally, if the features are weak predictors of the target variable separately and strong predictors when combined, then they are complementary. It is demonstrated in this paper that the synergistic effect of complementary features mutually amplifying each other in the construction of two-tier decision trees can be interfered with by another feature, resulting in a decrease in performance. It is demonstrated using cross-validation on both synthetic and real datasets, regression and classification, that removing or eliminating the interfering feature can improve performance by up to 24 times. It has also been discovered that the lesser the domain is learned, the greater the increase in performance. More formally, it is demonstrated that there is a statistically significant negative rank correlation between performance on the dataset prior to the elimination of the interfering feature and performance growth after the elimination of the interfering feature. It is concluded that this broadens the scope of feature selection methods for cases where data and computational resources are sufficient.

This paper deals with the problem of statistical and system heterogeneity in a cross-silo Federated Learning (FL) framework where there exist a limited number of Consumer Internet of Things (CIoT) devices in a smart building. We propose a novel Graph Signal Processing (GSP)-inspired aggregation rule based on graph filtering dubbed ``G-Fedfilt''. The proposed aggregator enables a structured flow of information based on the graph's topology. This behavior allows capturing the interconnection of CIoT devices and training domain-specific models. The embedded graph filter is equipped with a tunable parameter which enables a continuous trade-off between domain-agnostic and domain-specific FL. In the case of domain-agnostic, it forces G-Fedfilt to act similar to the conventional Federated Averaging (FedAvg) aggregation rule. The proposed G-Fedfilt also enables an intrinsic smooth clustering based on the graph connectivity without explicitly specified which further boosts the personalization of the models in the framework. In addition, the proposed scheme enjoys a communication-efficient time-scheduling to alleviate the system heterogeneity. This is accomplished by adaptively adjusting the amount of training data samples and sparsity of the models' gradients to reduce communication desynchronization and latency. Simulation results show that the proposed G-Fedfilt achieves up to $3.99\% $ better classification accuracy than the conventional FedAvg when concerning model personalization on the statistically heterogeneous local datasets, while it is capable of yielding up to $2.41\%$ higher accuracy than FedAvg in the case of testing the generalization of the models.