新催化剂的发现是计算化学的重要主题之一，因为它有可能加速采用可再生能源。最近开发的深度学习方法，例如图形神经网络（GNNS）开放的新机会，以显着扩大新型高性能催化剂的范围。然而，由于模棱两可的连接方案和节点和边缘的众多嵌入，特定晶体结构的图表并不是一项简单的任务。在这里，我们提出了GNN的嵌入改进，该改进已通过Voronoi Tesselation修改，并能够预测开放催化剂项目数据集中催化系统的能量。通过Voronoi镶嵌计算图的富集，并将相应的触点固体角度和类型（直接或间接）视为边缘的特征，而Voronoi体积用作节点特征。辅助方法是通过内在的原子特性（电负性，周期和组位置）富集节点表示。提出的修改使我们能够改善原始模型的平均绝对误差，最终误差等于“开放催化剂项目数据集”上每个原子的651 MeV，并且在金属中数据集上的每个原子6 MeV。同样，通过考虑其他数据集，我们表明，明智的数据选择可以将误差降低到高于每个原子阈值20 MEV的值的值。

太阳能电池制造中的有效缺陷检测对于稳定的绿色能源技术制造至关重要。本文介绍了一种基于深度学习的自动检测模型SEMACNN，用于分类和语义分割电致发光图像，用于太阳能电池质量评估和异常检测。该模型的核心是基于马哈拉氏症距离的一种异常检测算法，该算法可以以半监督的方式对具有少量具有相关缺陷的数字电致发光图像的不平衡数据进行训练。这对于迅速将模型集成到工业格局中特别有价值。该模型已通过植物收集的数据集进行了训练，该数据集由68 748个带有母线网格的异质结太阳能电池的电致发光图像。我们的模型在验证子集中的精度达到92.5％，F1得分为95.8％，召回94.8％，精度为96.9％，由1049个手动注释的图像组成。该模型还在Open ELPV数据集上进行了测试，并证明了稳定的性能，准确性为94.6％，F1得分为91.1％。 SEMACNN模型展示了其性能和计算成本之间的良好平衡，这使其适用于集成到太阳能电池制造的质量控制系统中。

深度神经网络的规模和复杂性继续成倍增长，大大增加了这些模型训练和推断的能源消耗。我们介绍了一个开源软件包ECO2AI，以帮助数据科学家和研究人员以直接的方式跟踪其模型的能源消耗和同等的二氧化碳排放。在Eco2ai中，我们强调能源消耗跟踪和正确的区域二氧化碳排放会计的准确性。我们鼓励研究社区搜索具有较低计算成本的新最佳人工智能（AI）架构。动机还来自基于AI的温室气体与可持续AI和绿色AI途径隔离周期的概念。

我们概述了如何创建一种机制，该机制提供了一种最佳的方式，从任意的专家组中引发了一种任意逻辑命题的真理的可能性以及具有明确形式并解释这种概率的集体信息。也就是说，我们为开发自我解决的预测市场的可能性提供了强有力的论点，可以激励专家之间的直接信息交流。这样的系统尤其可以激励来自世界各地的专家以非常有效的方式共同解决科学或医学问题。在我们对真实专家的主要考虑中，他们不认为他们是贝叶斯人，其行为是由满足冯·诺伊曼（Von Neumann）的公用事业所描述的，仅在本地仅在本地公理。

点设置分类旨在建立一个表示学习模型，该模型区分点设置数据的空间和分类配置。此问题是在许多应用领域，如免疫学和微生物生态学的社会重要性。由于不同类别的点之间的相互作用并不总是平等，因此这个问题是具有挑战性的;结果，表示学习模型必须选择性地学习最相关的多分类关系。相关工程有限（1）学习不同多分类关系的重要性，特别是对于高阶相互作用，（2）并不完全利用超出只测量相对距离或应用前馈的点的空间分布神经网络坐标。为了克服这些限制，我们利用动态图形卷积神经网络（DGCNN）架构来设计新的多类别DGCNN（MC-DGCNN），为多分类点设置分类提供位置表示和点对注意层。 MC-DGCNN具有识别每个点对的分类重要性，并将其扩展到N-Way空间关系，同时仍然保留DGCNN（例如，差异性）的所有属性和益处。实验结果表明，该拟议的架构是在计算上有效的，显着优于现实世界数据集上的当前深度学习架构。

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.

Many challenging reinforcement learning (RL) problems require designing a distribution of tasks that can be applied to train effective policies. This distribution of tasks can be specified by the curriculum. A curriculum is meant to improve the results of learning and accelerate it. We introduce Success Induced Task Prioritization (SITP), a framework for automatic curriculum learning, where a task sequence is created based on the success rate of each task. In this setting, each task is an algorithmically created environment instance with a unique configuration. The algorithm selects the order of tasks that provide the fastest learning for agents. The probability of selecting any of the tasks for the next stage of learning is determined by evaluating its performance score in previous stages. Experiments were carried out in the Partially Observable Grid Environment for Multiple Agents (POGEMA) and Procgen benchmark. We demonstrate that SITP matches or surpasses the results of other curriculum design methods. Our method can be implemented with handful of minor modifications to any standard RL framework and provides useful prioritization with minimal computational overhead.

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.