为化疗中的许多重要任务收集标记数据是耗时的，需要昂贵的实验。近年来，机器学习已被用来使用大规模未标记的分子数据集学习分子的丰富表示，并转移知识，以解决有限数据集的更具挑战性的任务。变形AutoEncoders是已经提出用于进行化学性质预测和分子产生任务的转移的工具之一。在这项工作中，我们提出了一种简单的方法，可以通过在变形自身偏析者学习的表示中包含关于相关分子描述符的附加信息来改善机器学习模型的化学性质预测性能。我们验证了三个属性预测的方法询问。我们探讨了合并的描述符的数量，描述符和目标属性之间的相关性，数据集等的尺寸的影响。最后，我们显示了性能预测模型的性能与属性预测数据集之间的距离和更大的未标记之间的关系。 DataSet在表示空间中。

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.

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.

Previous work has shown the potential of deep learning to predict renal obstruction using kidney ultrasound images. However, these image-based classifiers have been trained with the goal of single-visit inference in mind. We compare methods from video action recognition (i.e. convolutional pooling, LSTM, TSM) to adapt single-visit convolutional models to handle multiple visit inference. We demonstrate that incorporating images from a patient's past hospital visits provides only a small benefit for the prediction of obstructive hydronephrosis. Therefore, inclusion of prior ultrasounds is beneficial, but prediction based on the latest ultrasound is sufficient for patient risk stratification.

We investigate data-driven texture modeling via analysis and synthesis with generative adversarial networks. For network training and testing, we have compiled a diverse set of spatially homogeneous textures, ranging from stochastic to regular. We adopt StyleGAN3 for synthesis and demonstrate that it produces diverse textures beyond those represented in the training data. For texture analysis, we propose GAN inversion using a novel latent domain reconstruction consistency criterion for synthesized textures, and iterative refinement with Gramian loss for real textures. We propose perceptual procedures for evaluating network capabilities, exploring the global and local behavior of latent space trajectories, and comparing with existing texture analysis-synthesis techniques.

The COVID-19 pandemic created a deluge of questionable and contradictory scientific claims about drug efficacy -- an "infodemic" with lasting consequences for science and society. In this work, we argue that NLP models can help domain experts distill and understand the literature in this complex, high-stakes area. Our task is to automatically identify contradictory claims about COVID-19 drug efficacy. We frame this as a natural language inference problem and offer a new NLI dataset created by domain experts. The NLI framing allows us to create curricula combining existing datasets and our own. The resulting models are useful investigative tools. We provide a case study of how these models help a domain expert summarize and assess evidence concerning remdisivir and hydroxychloroquine.

Metaheuristics are popularly used in various fields, and they have attracted much attention in the scientific and industrial communities. In recent years, the number of new metaheuristic names has been continuously growing. Generally, the inventors attribute the novelties of these new algorithms to inspirations from either biology, human behaviors, physics, or other phenomena. In addition, these new algorithms, compared against basic versions of other metaheuristics using classical benchmark problems without shift/rotation, show competitive performances. In this study, we exhaustively tabulate more than 500 metaheuristics. To comparatively evaluate the performance of the recent competitive variants and newly proposed metaheuristics, 11 newly proposed metaheuristics and 4 variants of established metaheuristics are comprehensively compared on the CEC2017 benchmark suite. In addition, whether these algorithms have a search bias to the center of the search space is investigated. The results show that the performance of the newly proposed EBCM (effective butterfly optimizer with covariance matrix adaptation) algorithm performs comparably to the 4 well performing variants of the established metaheuristics and possesses similar properties and behaviors, such as convergence, diversity, exploration and exploitation trade-offs, in many aspects. The performance of all 15 of the algorithms is likely to deteriorate due to certain transformations, while the 4 state-of-the-art metaheuristics are less affected by transformations such as the shifting of the global optimal point away from the center of the search space. It should be noted that, except EBCM, the other 10 new algorithms proposed mostly during 2019-2020 are inferior to the well performing 2017 variants of differential evolution and evolution strategy in terms of convergence speed and global search ability on CEC 2017 functions.