There is an increasing need in our society to achieve faster advances in Science to tackle urgent problems, such as climate changes, environmental hazards, sustainable energy systems, pandemics, among others. In certain domains like chemistry, scientific discovery carries the extra burden of assessing risks of the proposed novel solutions before moving to the experimental stage. Despite several recent advances in Machine Learning and AI to address some of these challenges, there is still a gap in technologies to support end-to-end discovery applications, integrating the myriad of available technologies into a coherent, orchestrated, yet flexible discovery process. Such applications need to handle complex knowledge management at scale, enabling knowledge consumption and production in a timely and efficient way for subject matter experts (SMEs). Furthermore, the discovery of novel functional materials strongly relies on the development of exploration strategies in the chemical space. For instance, generative models have gained attention within the scientific community due to their ability to generate enormous volumes of novel molecules across material domains. These models exhibit extreme creativity that often translates in low viability of the generated candidates. In this work, we propose a workbench framework that aims at enabling the human-AI co-creation to reduce the time until the first discovery and the opportunity costs involved. This framework relies on a knowledge base with domain and process knowledge, and user-interaction components to acquire knowledge and advise the SMEs. Currently,the framework supports four main activities: generative modeling, dataset triage, molecule adjudication, and risk assessment.

使用机器学习算法从未标记的文本中提取知识可能很复杂。文档分类和信息检索是两个应用程序，可以从无监督的学习（例如文本聚类和主题建模）中受益，包括探索性数据分析。但是，无监督的学习范式提出了可重复性问题。初始化可能会导致可变性，具体取决于机器学习算法。此外，关于群集几何形状，扭曲可能会产生误导。在原因中，异常值和异常的存在可能是决定因素。尽管初始化和异常问题与文本群集和主题建模相关，但作者并未找到对它们的深入分析。这项调查提供了这些亚地区的系统文献综述（2011-2022），并提出了共同的术语，因为类似的程序具有不同的术语。作者描述了研究机会，趋势和开放问题。附录总结了与审查的作品直接或间接相关的文本矢量化，分解和聚类算法的理论背景。

由能够连接和交换消息的越来越多的移动设备而激励，我们提出了一种旨在模拟和分析网络中节点移动性的方法。我们注意到文献中的许多现有解决方案依赖于直接在节点联系人图表上计算的拓扑测量，旨在捕获节点在有利于原型设计，设计和部署移动网络的连接和移动模式方面的重要性。但是，每个措施都具有其特异性，并且无法概括最终随时间变化的节点重要性概念。与以前的方法不同，我们的方法基于节点嵌入方法，该方法模型和推出在保留其空间和时间特征的同时在移动性和连接模式中对节点的重要性。我们专注于基于一丝小组会议的案例研究。结果表明，我们的方法提供了提取不同移动性和连接模式的丰富表示，这可能有助于移动网络中的各种应用和服务。

心脏听诊是用于检测和识别许多心脏病的最具成本效益的技术之一。基于Auscultation的计算机辅助决策系统可以支持他们的决定中的医生。遗憾的是，在临床试验中的应用仍然很小，因为它们中的大多数仅旨在检测音盲局部信号中的额外或异常波的存在，即，仅提供二进制地面真理变量（普通VS异常）。这主要是由于缺乏大型公共数据集，其中存在对这种异常波（例如，心脏杂音）的更详细描述。为基于听诊的医疗建议系统铺平了更有效的研究，我们的团队准备了目前最大的儿科心声数据集。从1568名患者的四个主要听诊位置收集了5282个录音，在此过程中，手动注释了215780人的心声。此外，并且首次通过专家注释器根据其定时，形状，俯仰，分级和质量来手动注释每个心脏杂音。此外，鉴定了杂音的听诊位置以及杂音更集中检测到杂音的位置位置。对于相对大量的心脏声音的这种详细描述可以为新机器学习算法铺平道路，该算法具有真实世界的应用，用于检测和分析诊断目的的杂波。

Existing automated techniques for software documentation typically attempt to reason between two main sources of information: code and natural language. However, this reasoning process is often complicated by the lexical gap between more abstract natural language and more structured programming languages. One potential bridge for this gap is the Graphical User Interface (GUI), as GUIs inherently encode salient information about underlying program functionality into rich, pixel-based data representations. This paper offers one of the first comprehensive empirical investigations into the connection between GUIs and functional, natural language descriptions of software. First, we collect, analyze, and open source a large dataset of functional GUI descriptions consisting of 45,998 descriptions for 10,204 screenshots from popular Android applications. The descriptions were obtained from human labelers and underwent several quality control mechanisms. To gain insight into the representational potential of GUIs, we investigate the ability of four Neural Image Captioning models to predict natural language descriptions of varying granularity when provided a screenshot as input. We evaluate these models quantitatively, using common machine translation metrics, and qualitatively through a large-scale user study. Finally, we offer learned lessons and a discussion of the potential shown by multimodal models to enhance future techniques for automated software documentation.

User equipment is one of the main bottlenecks facing the gaming industry nowadays. The extremely realistic games which are currently available trigger high computational requirements of the user devices to run games. As a consequence, the game industry has proposed the concept of Cloud Gaming, a paradigm that improves gaming experience in reduced hardware devices. To this end, games are hosted on remote servers, relegating users' devices to play only the role of a peripheral for interacting with the game. However, this paradigm overloads the communication links connecting the users with the cloud. Therefore, service experience becomes highly dependent on network connectivity. To overcome this, Cloud Gaming will be boosted by the promised performance of 5G and future 6G networks, together with the flexibility provided by mobility in multi-RAT scenarios, such as WiFi. In this scope, the present work proposes a framework for measuring and estimating the main E2E metrics of the Cloud Gaming service, namely KQIs. In addition, different machine learning techniques are assessed for predicting KQIs related to Cloud Gaming user's experience. To this end, the main key quality indicators (KQIs) of the service such as input lag, freeze percent or perceived video frame rate are collected in a real environment. Based on these, results show that machine learning techniques provide a good estimation of these indicators solely from network-based metrics. This is considered a valuable asset to guide the delivery of Cloud Gaming services through cellular communications networks even without access to the user's device, as it is expected for telecom operators.

Visual representations can be defined as the activations of neuronal populations in response to images. The activation of a neuron as a function over all image space has been described as a "tuning landscape". As a function over a high-dimensional space, what is the structure of this landscape? In this study, we characterize tuning landscapes through the lens of level sets and Morse theory. A recent study measured the in vivo two-dimensional tuning maps of neurons in different brain regions. Here, we developed a statistically reliable signature for these maps based on the change of topology in level sets. We found this topological signature changed progressively throughout the cortical hierarchy, with similar trends found for units in convolutional neural networks (CNNs). Further, we analyzed the geometry of level sets on the tuning landscapes of CNN units. We advanced the hypothesis that higher-order units can be locally regarded as isotropic radial basis functions, but not globally. This shows the power of level sets as a conceptual tool to understand neuronal activations over image space.

With the ever-growing model size and the limited availability of labeled training data, transfer learning has become an increasingly popular approach in many science and engineering domains. For classification problems, this work delves into the mystery of transfer learning through an intriguing phenomenon termed neural collapse (NC), where the last-layer features and classifiers of learned deep networks satisfy: (i) the within-class variability of the features collapses to zero, and (ii) the between-class feature means are maximally and equally separated. Through the lens of NC, our findings for transfer learning are the following: (i) when pre-training models, preventing intra-class variability collapse (to a certain extent) better preserves the intrinsic structures of the input data, so that it leads to better model transferability; (ii) when fine-tuning models on downstream tasks, obtaining features with more NC on downstream data results in better test accuracy on the given task. The above results not only demystify many widely used heuristics in model pre-training (e.g., data augmentation, projection head, self-supervised learning), but also leads to more efficient and principled fine-tuning method on downstream tasks that we demonstrate through extensive experimental results.

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

With the rise in high resolution remote sensing technologies there has been an explosion in the amount of data available for forest monitoring, and an accompanying growth in artificial intelligence applications to automatically derive forest properties of interest from these datasets. Many studies use their own data at small spatio-temporal scales, and demonstrate an application of an existing or adapted data science method for a particular task. This approach often involves intensive and time-consuming data collection and processing, but generates results restricted to specific ecosystems and sensor types. There is a lack of widespread acknowledgement of how the types and structures of data used affects performance and accuracy of analysis algorithms. To accelerate progress in the field more efficiently, benchmarking datasets upon which methods can be tested and compared are sorely needed. Here, we discuss how lack of standardisation impacts confidence in estimation of key forest properties, and how considerations of data collection need to be accounted for in assessing method performance. We present pragmatic requirements and considerations for the creation of rigorous, useful benchmarking datasets for forest monitoring applications, and discuss how tools from modern data science can improve use of existing data. We list a set of example large-scale datasets that could contribute to benchmarking, and present a vision for how community-driven, representative benchmarking initiatives could benefit the field.