与原子分辨率上可实现的分子量相比，粗晶片（CG）能够研究较大系统和更长的时间尺度的分子特性。最近已经提出了机器学习技术来学习CG粒子相互作用，即开发CG力场。分子的图表和图形卷积神经网络结构的监督训练用于通过力匹配方案来学习平均力的潜力。在这项工作中，作用在每个CG粒子上的力与以Schnet的名义相关的其本地环境的表示，该代表通过连续过滤器卷积构建。我们探讨了Schnet模型在获得液体苯的CG潜力的应用，研究模型结构和超参数对模拟CG系统的热力学，动力学和结构特性的影响，并报告和讨论所设想的挑战以及未来的指导。

由于大分子系统中存在的各种时间尺度，其计算研究是必要的。粗粒（CG）允许在不同的系统分辨率之间建立联系，并为开发强大的多尺度模拟和分析提供骨干。 CG映射过程通常是系统和特定于应用程序的，它依赖于化学直觉。在这项工作中，我们探讨了基于变异自动编码器的机器学习策略的应用，以开发合适的映射方案，从原子体到分子的粗粒空间，并随着化学复杂性的增加而开发。对模型超级法对训练过程和最终输出的影响进行了广泛的评估，并通过定义不同的损失函数的定义进行了现有方法，并实施了确保输出物理一致性的选择标准。分析了输入特征选择与重建精度之间的关系，从而支持将旋转不变性引入系统的需求。在映射和背景步骤中，该方法的优势和局限性都得到了强调和严格的讨论。

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.