This paper presents a proof-of-concept method for classifying chemical compounds directly from NMR data without doing structure elucidation. This can help to reduce time in finding good structure candidates, as in most cases matching must be done by a human engineer, or at the very least a process for matching must be meaningfully interpreted by one. Therefore, for a long time automation in the area of NMR has been actively sought. The method identified as suitable for the classification is a convolutional neural network (CNN). Other methods, including clustering and image registration, have not been found suitable for the task in a comparative analysis. The result shows that deep learning can offer solutions to automation problems in cheminformatics.

监视自动实时流处理系统的行为已成为现实世界应用中最相关的问题之一。这种系统的复杂性已在很大程度上依赖于高维输入数据和数据饥饿的机器学习（ML）算法。我们提出了一个灵活的系统，功能监视（FM），该系统在此类数据集中检测数据漂移，并具有较小且恒定的内存足迹和流应用程序中的小计算成本。该方法基于多变量统计测试，并且是由设计驱动的数据（从数据中估算了完整的参考分布）。它监视系统使用的所有功能，同时每当发生警报时提供可解释的功能排名（以帮助根本原因分析）。系统的计算和记忆轻度是由于使用指数移动直方图而导致的。在我们的实验研究中，我们用其参数分析了系统的行为，更重要的是显示了它检测到与单个特征无直接相关的问题的示例。这说明了FM如何消除添加自定义信号以检测特定类型问题的需求，并且监视功能可用空间通常足够。

Credit scoring models are the primary instrument used by financial institutions to manage credit risk. The scarcity of research on behavioral scoring is due to the difficult data access. Financial institutions have to maintain the privacy and security of borrowers' information refrain them from collaborating in research initiatives. In this work, we present a methodology that allows us to evaluate the performance of models trained with synthetic data when they are applied to real-world data. Our results show that synthetic data quality is increasingly poor when the number of attributes increases. However, creditworthiness assessment models trained with synthetic data show a reduction of 3\% of AUC and 6\% of KS when compared with models trained with real data. These results have a significant impact since they encourage credit risk investigation from synthetic data, making it possible to maintain borrowers' privacy and to address problems that until now have been hampered by the availability of information.

Recently, there has been an interest in improving the resources available in Intrusion Detection System (IDS) techniques. In this sense, several studies related to cybersecurity show that the environment invasions and information kidnapping are increasingly recurrent and complex. The criticality of the business involving operations in an environment using computing resources does not allow the vulnerability of the information. Cybersecurity has taken on a dimension within the universe of indispensable technology in corporations, and the prevention of risks of invasions into the environment is dealt with daily by Security teams. Thus, the main objective of the study was to investigate the Ensemble Learning technique using the Stacking method, supported by the Support Vector Machine (SVM) and k-Nearest Neighbour (kNN) algorithms aiming at an optimization of the results for DDoS attack detection. For this, the Intrusion Detection System concept was used with the application of the Data Mining and Machine Learning Orange tool to obtain better results

We consider the inverse acoustic obstacle problem for sound-soft star-shaped obstacles in two dimensions wherein the boundary of the obstacle is determined from measurements of the scattered field at a collection of receivers outside the object. One of the standard approaches for solving this problem is to reformulate it as an optimization problem: finding the boundary of the domain that minimizes the $L^2$ distance between computed values of the scattered field and the given measurement data. The optimization problem is computationally challenging since the local set of convexity shrinks with increasing frequency and results in an increasing number of local minima in the vicinity of the true solution. In many practical experimental settings, low frequency measurements are unavailable due to limitations of the experimental setup or the sensors used for measurement. Thus, obtaining a good initial guess for the optimization problem plays a vital role in this environment. We present a neural network warm-start approach for solving the inverse scattering problem, where an initial guess for the optimization problem is obtained using a trained neural network. We demonstrate the effectiveness of our method with several numerical examples. For high frequency problems, this approach outperforms traditional iterative methods such as Gauss-Newton initialized without any prior (i.e., initialized using a unit circle), or initialized using the solution of a direct method such as the linear sampling method. The algorithm remains robust to noise in the scattered field measurements and also converges to the true solution for limited aperture data. However, the number of training samples required to train the neural network scales exponentially in frequency and the complexity of the obstacles considered. We conclude with a discussion of this phenomenon and potential directions for future research.

The number of international benchmarking competitions is steadily increasing in various fields of machine learning (ML) research and practice. So far, however, little is known about the common practice as well as bottlenecks faced by the community in tackling the research questions posed. To shed light on the status quo of algorithm development in the specific field of biomedical imaging analysis, we designed an international survey that was issued to all participants of challenges conducted in conjunction with the IEEE ISBI 2021 and MICCAI 2021 conferences (80 competitions in total). The survey covered participants' expertise and working environments, their chosen strategies, as well as algorithm characteristics. A median of 72% challenge participants took part in the survey. According to our results, knowledge exchange was the primary incentive (70%) for participation, while the reception of prize money played only a minor role (16%). While a median of 80 working hours was spent on method development, a large portion of participants stated that they did not have enough time for method development (32%). 25% perceived the infrastructure to be a bottleneck. Overall, 94% of all solutions were deep learning-based. Of these, 84% were based on standard architectures. 43% of the respondents reported that the data samples (e.g., images) were too large to be processed at once. This was most commonly addressed by patch-based training (69%), downsampling (37%), and solving 3D analysis tasks as a series of 2D tasks. K-fold cross-validation on the training set was performed by only 37% of the participants and only 50% of the participants performed ensembling based on multiple identical models (61%) or heterogeneous models (39%). 48% of the respondents applied postprocessing steps.

Despite the impact of psychiatric disorders on clinical health, early-stage diagnosis remains a challenge. Machine learning studies have shown that classifiers tend to be overly narrow in the diagnosis prediction task. The overlap between conditions leads to high heterogeneity among participants that is not adequately captured by classification models. To address this issue, normative approaches have surged as an alternative method. By using a generative model to learn the distribution of healthy brain data patterns, we can identify the presence of pathologies as deviations or outliers from the distribution learned by the model. In particular, deep generative models showed great results as normative models to identify neurological lesions in the brain. However, unlike most neurological lesions, psychiatric disorders present subtle changes widespread in several brain regions, making these alterations challenging to identify. In this work, we evaluate the performance of transformer-based normative models to detect subtle brain changes expressed in adolescents and young adults. We trained our model on 3D MRI scans of neurotypical individuals (N=1,765). Then, we obtained the likelihood of neurotypical controls and psychiatric patients with early-stage schizophrenia from an independent dataset (N=93) from the Human Connectome Project. Using the predicted likelihood of the scans as a proxy for a normative score, we obtained an AUROC of 0.82 when assessing the difference between controls and individuals with early-stage schizophrenia. Our approach surpassed recent normative methods based on brain age and Gaussian Process, showing the promising use of deep generative models to help in individualised analyses.

Prior work has extensively studied the latent space structure of GANs for unconditional image synthesis, enabling global editing of generated images by the unsupervised discovery of interpretable latent directions. However, the discovery of latent directions for conditional GANs for semantic image synthesis (SIS) has remained unexplored. In this work, we specifically focus on addressing this gap. We propose a novel optimization method for finding spatially disentangled class-specific directions in the latent space of pretrained SIS models. We show that the latent directions found by our method can effectively control the local appearance of semantic classes, e.g., changing their internal structure, texture or color independently from each other. Visual inspection and quantitative evaluation of the discovered GAN controls on various datasets demonstrate that our method discovers a diverse set of unique and semantically meaningful latent directions for class-specific edits.

Weakly-supervised object detection (WSOD) models attempt to leverage image-level annotations in lieu of accurate but costly-to-obtain object localization labels. This oftentimes leads to substandard object detection and localization at inference time. To tackle this issue, we propose D2DF2WOD, a Dual-Domain Fully-to-Weakly Supervised Object Detection framework that leverages synthetic data, annotated with precise object localization, to supplement a natural image target domain, where only image-level labels are available. In its warm-up domain adaptation stage, the model learns a fully-supervised object detector (FSOD) to improve the precision of the object proposals in the target domain, and at the same time learns target-domain-specific and detection-aware proposal features. In its main WSOD stage, a WSOD model is specifically tuned to the target domain. The feature extractor and the object proposal generator of the WSOD model are built upon the fine-tuned FSOD model. We test D2DF2WOD on five dual-domain image benchmarks. The results show that our method results in consistently improved object detection and localization compared with state-of-the-art methods.

The renewed interest from the scientific community in machine learning (ML) is opening many new areas of research. Here we focus on how novel trends in ML are providing opportunities to improve the field of computational fluid dynamics (CFD). In particular, we discuss synergies between ML and CFD that have already shown benefits, and we also assess areas that are under development and may produce important benefits in the coming years. We believe that it is also important to emphasize a balanced perspective of cautious optimism for these emerging approaches