晶体和分子感兴趣的特性，例如带隙，弹性和溶解度，通常相互关联：它们受相同的基础物理定律的控制。但是，当最新的图形神经网络尝试同时预测多个属性（多任务学习（MTL）设置）时，它们经常表现不佳。这表明图形网络可能无法完全利用这些潜在的相似性。在这里，我们研究了这种现象的潜在解释：每个物业损失表面的曲率都有很大变化，导致学习效率低下。曲率上的这种差异可以通过查看每个属性损耗函数的Hessians的光谱特性来评估，这是通过随机数值线性代数以无基质方式完成的。我们在两个基准数据集（材料项目（MP）和QM8）上评估我们的假设，并考虑这些发现如何为新颖的多任务学习模型的培训提供信息。

我们介绍了Galaxy动物园贴花：SDSS DR8占地面积的星系中的黑色能量相机传统调查图像的详细视觉形态学分类。更深的贴花图像（R = 23.6与SDSS的r = 22.2）显示螺旋臂，弱杆和在SDSS成像中未见的潮汐功能。为了最佳利用较大的贴花图像，志愿者从一套新的答案中选择，旨在提高对合并和酒吧的敏感性。 Galaxy动物园志愿者提供750万个单独的分类超过314,000个星系。 140,000个星系收到至少30分类，足以准确测量像条状的详细的形态，其余的收到约5.所有分类都用于培训贝叶斯卷积神经网络的集合（一种最先进的深度学习方法）预测所有314,000个星系的详细形态的后海外。当衡量自信的志愿者分类时，每个问题的网络大约有99％。形态学是每个星系的基本特征;我们的人机和机器分类是理解星系如何发展的准确和详细资源。

In this paper, we propose a novel technique, namely INVALIDATOR, to automatically assess the correctness of APR-generated patches via semantic and syntactic reasoning. INVALIDATOR reasons about program semantic via program invariants while it also captures program syntax via language semantic learned from large code corpus using the pre-trained language model. Given a buggy program and the developer-patched program, INVALIDATOR infers likely invariants on both programs. Then, INVALIDATOR determines that a APR-generated patch overfits if: (1) it violates correct specifications or (2) maintains errors behaviors of the original buggy program. In case our approach fails to determine an overfitting patch based on invariants, INVALIDATOR utilizes a trained model from labeled patches to assess patch correctness based on program syntax. The benefit of INVALIDATOR is three-fold. First, INVALIDATOR is able to leverage both semantic and syntactic reasoning to enhance its discriminant capability. Second, INVALIDATOR does not require new test cases to be generated but instead only relies on the current test suite and uses invariant inference to generalize the behaviors of a program. Third, INVALIDATOR is fully automated. We have conducted our experiments on a dataset of 885 patches generated on real-world programs in Defects4J. Experiment results show that INVALIDATOR correctly classified 79% overfitting patches, accounting for 23% more overfitting patches being detected by the best baseline. INVALIDATOR also substantially outperforms the best baselines by 14% and 19% in terms of Accuracy and F-Measure, respectively.

When robots learn reward functions using high capacity models that take raw state directly as input, they need to both learn a representation for what matters in the task -- the task ``features" -- as well as how to combine these features into a single objective. If they try to do both at once from input designed to teach the full reward function, it is easy to end up with a representation that contains spurious correlations in the data, which fails to generalize to new settings. Instead, our ultimate goal is to enable robots to identify and isolate the causal features that people actually care about and use when they represent states and behavior. Our idea is that we can tune into this representation by asking users what behaviors they consider similar: behaviors will be similar if the features that matter are similar, even if low-level behavior is different; conversely, behaviors will be different if even one of the features that matter differs. This, in turn, is what enables the robot to disambiguate between what needs to go into the representation versus what is spurious, as well as what aspects of behavior can be compressed together versus not. The notion of learning representations based on similarity has a nice parallel in contrastive learning, a self-supervised representation learning technique that maps visually similar data points to similar embeddings, where similarity is defined by a designer through data augmentation heuristics. By contrast, in order to learn the representations that people use, so we can learn their preferences and objectives, we use their definition of similarity. In simulation as well as in a user study, we show that learning through such similarity queries leads to representations that, while far from perfect, are indeed more generalizable than self-supervised and task-input alternatives.

The latent space of autoencoders has been improved for clustering image data by jointly learning a t-distributed embedding with a clustering algorithm inspired by the neighborhood embedding concept proposed for data visualization. However, multivariate tabular data pose different challenges in representation learning than image data, where traditional machine learning is often superior to deep tabular data learning. In this paper, we address the challenges of learning tabular data in contrast to image data and present a novel Gaussian Cluster Embedding in Autoencoder Latent Space (G-CEALS) algorithm by replacing t-distributions with multivariate Gaussian clusters. Unlike current methods, the proposed approach independently defines the Gaussian embedding and the target cluster distribution to accommodate any clustering algorithm in representation learning. A trained G-CEALS model extracts a quality embedding for unseen test data. Based on the embedding clustering accuracy, the average rank of the proposed G-CEALS method is 1.4 (0.7), which is superior to all eight baseline clustering and cluster embedding methods on seven tabular data sets. This paper shows one of the first algorithms to jointly learn embedding and clustering to improve multivariate tabular data representation in downstream clustering.

An unbiased scene graph generation (SGG) algorithm referred to as Skew Class-balanced Re-weighting (SCR) is proposed for considering the unbiased predicate prediction caused by the long-tailed distribution. The prior works focus mainly on alleviating the deteriorating performances of the minority predicate predictions, showing drastic dropping recall scores, i.e., losing the majority predicate performances. It has not yet correctly analyzed the trade-off between majority and minority predicate performances in the limited SGG datasets. In this paper, to alleviate the issue, the Skew Class-balanced Re-weighting (SCR) loss function is considered for the unbiased SGG models. Leveraged by the skewness of biased predicate predictions, the SCR estimates the target predicate weight coefficient and then re-weights more to the biased predicates for better trading-off between the majority predicates and the minority ones. Extensive experiments conducted on the standard Visual Genome dataset and Open Image V4 \& V6 show the performances and generality of the SCR with the traditional SGG models.

In this paper we discuss the theory used in the design of an open source lightmorphic signatures analysis toolkit (LSAT). In addition to providing a core functionality, the software package enables specific optimizations with its modular and customizable design. To promote its usage and inspire future contributions, LSAT is publicly available. By using a self-supervised neural network and augmented machine learning algorithms, LSAT provides an easy-to-use interface with ample documentation. The experiments demonstrate that LSAT improves the otherwise tedious and error-prone tasks of translating lightmorphic associated data into usable spectrograms, enhanced with parameter tuning and performance analysis. With the provided mathematical functions, LSAT validates the nonlinearity encountered in the data conversion process while ensuring suitability of the forecasting algorithms.

Detecting abrupt changes in data distribution is one of the most significant tasks in streaming data analysis. Although many unsupervised Change-Point Detection (CPD) methods have been proposed recently to identify those changes, they still suffer from missing subtle changes, poor scalability, or/and sensitive to noise points. To meet these challenges, we are the first to generalise the CPD problem as a special case of the Change-Interval Detection (CID) problem. Then we propose a CID method, named iCID, based on a recent Isolation Distributional Kernel (IDK). iCID identifies the change interval if there is a high dissimilarity score between two non-homogeneous temporal adjacent intervals. The data-dependent property and finite feature map of IDK enabled iCID to efficiently identify various types of change points in data streams with the tolerance of noise points. Moreover, the proposed online and offline versions of iCID have the ability to optimise key parameter settings. The effectiveness and efficiency of iCID have been systematically verified on both synthetic and real-world datasets.

Artificial Intelligence (AI) has become commonplace to solve routine everyday tasks. Because of the exponential growth in medical imaging data volume and complexity, the workload on radiologists is steadily increasing. We project that the gap between the number of imaging exams and the number of expert radiologist readers required to cover this increase will continue to expand, consequently introducing a demand for AI-based tools that improve the efficiency with which radiologists can comfortably interpret these exams. AI has been shown to improve efficiency in medical-image generation, processing, and interpretation, and a variety of such AI models have been developed across research labs worldwide. However, very few of these, if any, find their way into routine clinical use, a discrepancy that reflects the divide between AI research and successful AI translation. To address the barrier to clinical deployment, we have formed MONAI Consortium, an open-source community which is building standards for AI deployment in healthcare institutions, and developing tools and infrastructure to facilitate their implementation. This report represents several years of weekly discussions and hands-on problem solving experience by groups of industry experts and clinicians in the MONAI Consortium. We identify barriers between AI-model development in research labs and subsequent clinical deployment and propose solutions. Our report provides guidance on processes which take an imaging AI model from development to clinical implementation in a healthcare institution. We discuss various AI integration points in a clinical Radiology workflow. We also present a taxonomy of Radiology AI use-cases. Through this report, we intend to educate the stakeholders in healthcare and AI (AI researchers, radiologists, imaging informaticists, and regulators) about cross-disciplinary challenges and possible solutions.

Deep learning methods in the literature are invariably benchmarked on image data sets and then assumed to work on all data problems. Unfortunately, architectures designed for image learning are often not ready or optimal for non-image data without considering data-specific learning requirements. In this paper, we take a data-centric view to argue that deep image embedding clustering methods are not equally effective on heterogeneous tabular data sets. This paper performs one of the first studies on deep embedding clustering of seven tabular data sets using six state-of-the-art baseline methods proposed for image data sets. Our results reveal that the traditional clustering of tabular data ranks second out of eight methods and is superior to most deep embedding clustering baselines. Our observation is in line with the recent literature that traditional machine learning of tabular data is still a competitive approach against deep learning. Although surprising to many deep learning researchers, traditional clustering methods can be competitive baselines for tabular data, and outperforming these baselines remains a challenge for deep embedding clustering. Therefore, deep learning methods for image learning may not be fair or suitable baselines for tabular data without considering data-specific contrasts and learning requirements.