机器学习中的不确定性量化（UQ）目前正在引起越来越多的研究兴趣，这是由于深度神经网络在不同领域的快速部署，例如计算机视觉，自然语言处理以及对风险敏感应用程序中可靠的工具的需求。最近，还开发了各种机器学习模型，以解决科学计算领域的问题，并适用于计算科学和工程（CSE）。物理知识的神经网络和深层操作员网络是两个这样的模型，用于求解部分微分方程和学习操作员映射。在这方面，[45]中提供了专门针对科学机器学习（SCIML）模型量身定制的UQ方法的全面研究。然而，尽管具有理论上的优点，但这些方法的实施并不简单，尤其是在大规模的CSE应用程序中，阻碍了他们在研究和行业环境中的广泛采用。在本文中，我们提出了一个开源python图书馆（https://github.com/crunch-uq4mi），称为Neuraluq，并伴有教育教程，用于以方便且结构化的方式采用SCIML的UQ方法。该图书馆既专为教育和研究目的，都支持多种现代UQ方法和SCIML模型。它基于简洁的工作流程，并促进了用户的灵活就业和易于扩展。我们首先提出了神经脉的教程，随后在四个不同的示例中证明了其适用性和效率，涉及动态系统以及高维参数和时间依赖性PDE。

深入学习被证明是通过物理信息的神经网络（PINNS）求解部分微分方程（PDE）的有效工具。 Pinns将PDE残差嵌入到神经网络的损耗功能中，已成功用于解决各种前向和逆PDE问题。然而，第一代Pinns的一个缺点是它们通常具有许多训练点即使具有有限的准确性。在这里，我们提出了一种新的方法，梯度增强的物理信息的神经网络（GPInns），用于提高Pinns的准确性和培训效率。 GPInns利用PDE残差的梯度信息，并将梯度嵌入损耗功能。我们广泛地测试了GPinns，并证明了GPInns在前进和反向PDE问题中的有效性。我们的数值结果表明，GPInn比贴图更好地表现出较少的训练点。此外，我们将GPIn与基于残留的自适应细化（RAR）的方法组合，一种用于在训练期间自适应地改善训练点分布的方法，以进一步提高GPInn的性能，尤其是具有陡峭梯度的溶液的PDE。

Deep learning has achieved remarkable success in diverse applications; however, its use in solving partial differential equations (PDEs) has emerged only recently. Here, we present an overview of physics-informed neural networks (PINNs), which embed a PDE into the loss of the neural network using automatic differentiation. The PINN algorithm is simple, and it can be applied to different types of PDEs, including integro-differential equations, fractional PDEs, and stochastic PDEs. Moreover, from the implementation point of view, PINNs solve inverse problems as easily as forward problems. We propose a new residual-based adaptive refinement (RAR) method to improve the training efficiency of PINNs. For pedagogical reasons, we compare the PINN algorithm to a standard finite element method. We also present a Python library for PINNs, DeepXDE, which is designed to serve both as an education tool to be used in the classroom as well as a research tool for solving problems in computational science and engineering. Specifically, DeepXDE can solve forward problems given initial and boundary conditions, as well as inverse problems given some extra measurements. DeepXDE supports complex-geometry domains based on the technique of constructive solid geometry, and enables the user code to be compact, resembling closely the mathematical formulation. We introduce the usage of DeepXDE and its customizability, and we also demonstrate the capability of PINNs and the user-friendliness of DeepXDE for five different examples. More broadly, DeepXDE contributes to the more rapid development of the emerging Scientific Machine Learning field.

Despite significant progress in object categorization, in recent years, a number of important challenges remain; mainly, the ability to learn from limited labeled data and to recognize object classes within large, potentially open, set of labels. Zero-shot learning is one way of addressing these challenges, but it has only been shown to work with limited sized class vocabularies and typically requires separation between supervised and unsupervised classes, allowing former to inform the latter but not vice versa. We propose the notion of vocabulary-informed learning to alleviate the above mentioned challenges and address problems of supervised, zero-shot, generalized zero-shot and open set recognition using a unified framework. Specifically, we propose a weighted maximum margin framework for semantic manifold-based recognition that incorporates distance constraints from (both supervised and unsupervised) vocabulary atoms. Distance constraints ensure that labeled samples are projected closer to their correct prototypes, in the embedding space, than to others. We illustrate that resulting model shows improvements in supervised, zero-shot, generalized zero-shot, and large open set recognition, with up to 310K class vocabulary on Animal with Attributes and ImageNet datasets.

Deploying reliable deep learning techniques in interdisciplinary applications needs learned models to output accurate and ({even more importantly}) explainable predictions. Existing approaches typically explicate network outputs in a post-hoc fashion, under an implicit assumption that faithful explanations come from accurate predictions/classifications. We have an opposite claim that explanations boost (or even determine) classification. That is, end-to-end learning of explanation factors to augment discriminative representation extraction could be a more intuitive strategy to inversely assure fine-grained explainability, e.g., in those neuroimaging and neuroscience studies with high-dimensional data containing noisy, redundant, and task-irrelevant information. In this paper, we propose such an explainable geometric deep network dubbed as NeuroExplainer, with applications to uncover altered infant cortical development patterns associated with preterm birth. Given fundamental cortical attributes as network input, our NeuroExplainer adopts a hierarchical attention-decoding framework to learn fine-grained attentions and respective discriminative representations to accurately recognize preterm infants from term-born infants at term-equivalent age. NeuroExplainer learns the hierarchical attention-decoding modules under subject-level weak supervision coupled with targeted regularizers deduced from domain knowledge regarding brain development. These prior-guided constraints implicitly maximizes the explainability metrics (i.e., fidelity, sparsity, and stability) in network training, driving the learned network to output detailed explanations and accurate classifications. Experimental results on the public dHCP benchmark suggest that NeuroExplainer led to quantitatively reliable explanation results that are qualitatively consistent with representative neuroimaging studies.

Medical image segmentation (MIS) is essential for supporting disease diagnosis and treatment effect assessment. Despite considerable advances in artificial intelligence (AI) for MIS, clinicians remain skeptical of its utility, maintaining low confidence in such black box systems, with this problem being exacerbated by low generalization for out-of-distribution (OOD) data. To move towards effective clinical utilization, we propose a foundation model named EvidenceCap, which makes the box transparent in a quantifiable way by uncertainty estimation. EvidenceCap not only makes AI visible in regions of uncertainty and OOD data, but also enhances the reliability, robustness, and computational efficiency of MIS. Uncertainty is modeled explicitly through subjective logic theory to gather strong evidence from features. We show the effectiveness of EvidenceCap in three segmentation datasets and apply it to the clinic. Our work sheds light on clinical safe applications and explainable AI, and can contribute towards trustworthiness in the medical domain.

While inferring common actor states (such as position or velocity) is an important and well-explored task of the perception system aboard a self-driving vehicle (SDV), it may not always provide sufficient information to the SDV. This is especially true in the case of active emergency vehicles (EVs), where light-based signals also need to be captured to provide a full context. We consider this problem and propose a sequential methodology for the detection of active EVs, using an off-the-shelf CNN model operating at a frame level and a downstream smoother that accounts for the temporal aspect of flashing EV lights. We also explore model improvements through data augmentation and training with additional hard samples.

Seismic data often undergoes severe noise due to environmental factors, which seriously affects subsequent applications. Traditional hand-crafted denoisers such as filters and regularizations utilize interpretable domain knowledge to design generalizable denoising techniques, while their representation capacities may be inferior to deep learning denoisers, which can learn complex and representative denoising mappings from abundant training pairs. However, due to the scarcity of high-quality training pairs, deep learning denoisers may sustain some generalization issues over various scenarios. In this work, we propose a self-supervised method that combines the capacities of deep denoiser and the generalization abilities of hand-crafted regularization for seismic data random noise attenuation. Specifically, we leverage the Self2Self (S2S) learning framework with a trace-wise masking strategy for seismic data denoising by solely using the observed noisy data. Parallelly, we suggest the weighted total variation (WTV) to further capture the horizontal local smooth structure of seismic data. Our method, dubbed as S2S-WTV, enjoys both high representation abilities brought from the self-supervised deep network and good generalization abilities of the hand-crafted WTV regularizer and the self-supervised nature. Therefore, our method can more effectively and stably remove the random noise and preserve the details and edges of the clean signal. To tackle the S2S-WTV optimization model, we introduce an alternating direction multiplier method (ADMM)-based algorithm. Extensive experiments on synthetic and field noisy seismic data demonstrate the effectiveness of our method as compared with state-of-the-art traditional and deep learning-based seismic data denoising methods.

With the development of natural language processing techniques(NLP), automatic diagnosis of eye diseases using ophthalmology electronic medical records (OEMR) has become possible. It aims to evaluate the condition of both eyes of a patient respectively, and we formulate it as a particular multi-label classification task in this paper. Although there are a few related studies in other diseases, automatic diagnosis of eye diseases exhibits unique characteristics. First, descriptions of both eyes are mixed up in OEMR documents, with both free text and templated asymptomatic descriptions, resulting in sparsity and clutter of information. Second, OEMR documents contain multiple parts of descriptions and have long document lengths. Third, it is critical to provide explainability to the disease diagnosis model. To overcome those challenges, we present an effective automatic eye disease diagnosis framework, NEEDED. In this framework, a preprocessing module is integrated to improve the density and quality of information. Then, we design a hierarchical transformer structure for learning the contextualized representations of each sentence in the OEMR document. For the diagnosis part, we propose an attention-based predictor that enables traceable diagnosis by obtaining disease-specific information. Experiments on the real dataset and comparison with several baseline models show the advantage and explainability of our framework.

Feature transformation for AI is an essential task to boost the effectiveness and interpretability of machine learning (ML). Feature transformation aims to transform original data to identify an optimal feature space that enhances the performances of a downstream ML model. Existing studies either combines preprocessing, feature selection, and generation skills to empirically transform data, or automate feature transformation by machine intelligence, such as reinforcement learning. However, existing studies suffer from: 1) high-dimensional non-discriminative feature space; 2) inability to represent complex situational states; 3) inefficiency in integrating local and global feature information. To fill the research gap, we formulate the feature transformation task as an iterative, nested process of feature generation and selection, where feature generation is to generate and add new features based on original features, and feature selection is to remove redundant features to control the size of feature space. Finally, we present extensive experiments and case studies to illustrate 24.7\% improvements in F1 scores compared with SOTAs and robustness in high-dimensional data.