由于控制结构特性关系的分子间相互作用的微妙平衡，预测由分子构建块形成的晶体结构的稳定性是一个高度非平凡的科学问题。一种特别活跃和富有成果的方法涉及对相互作用的化学部分的不同组合进行分类，因为了解不同相互作用的相对能量可以使分子晶体的设计和微调其稳定性。尽管这通常是基于对已知晶体结构中最常见的基序的经验观察进行的，但我们建议采用有监督和无监督的机器学习技术的组合来自动化分子构建块的广泛库。我们介绍了一个针对有机晶体的结合能量预测的结构描述符，并利用以原子为中心的性质来获得对不同化学基团对晶体晶格能量的贡献的数据驱动评估。然后，我们使用结构 - 能量景观的低维表示来解释该库，并讨论可以从本分析中提取的见解的选定示例，从而提供了一个完整的数据库来指导分子材料的设计。

与靶蛋白具有高结合亲和力的药物样分子的产生仍然是药物发现中的一项困难和资源密集型任务。现有的方法主要采用强化学习，马尔可夫采样或以高斯过程为指导的深层生成模型，在生成具有高结合亲和力的分子时，通过基于计算量的物理学方法计算出的高结合亲和力。我们提出了对分子（豪华轿车）的潜在构成主义，它通过类似于Inceptionism的技术显着加速了分子的产生。豪华轿车采用序列的两个神经网络采用变异自动编码器生成的潜在空间和性质预测，从而使基于梯度的分子特性更快地基于梯度的反相比。综合实验表明，豪华轿车在基准任务上具有竞争力，并且在产生具有高结合亲和力的类似药物的化合物的新任务上，其最先进的技术表现出了最先进的技术，可针对两个蛋白质靶标达到纳摩尔范围。我们通过对绝对结合能的基于更准确的基于分子动力学的计算来证实这些基于对接的结果，并表明我们生成的类似药物的化合物之一的预测$ k_d $（结合亲和力的量度）为$ 6 \ cdot 10^ {-14} $ m针对人类雌激素受体，远远超出了典型的早期药物候选物和大多数FDA批准的药物的亲和力。代码可从https://github.com/rose-stl-lab/limo获得。

Designing experiments often requires balancing between learning about the true treatment effects and earning from allocating more samples to the superior treatment. While optimal algorithms for the Multi-Armed Bandit Problem (MABP) provide allocation policies that optimally balance learning and earning, they tend to be computationally expensive. The Gittins Index (GI) is a solution to the MABP that can simultaneously attain optimality and computationally efficiency goals, and it has been recently used in experiments with Bernoulli and Gaussian rewards. For the first time, we present a modification of the GI rule that can be used in experiments with exponentially-distributed rewards. We report its performance in simulated 2- armed and 3-armed experiments. Compared to traditional non-adaptive designs, our novel GI modified design shows operating characteristics comparable in learning (e.g. statistical power) but substantially better in earning (e.g. direct benefits). This illustrates the potential that designs using a GI approach to allocate participants have to improve participant benefits, increase efficiencies, and reduce experimental costs in adaptive multi-armed experiments with exponential rewards.

Modelling and forecasting real-life human behaviour using online social media is an active endeavour of interest in politics, government, academia, and industry. Since its creation in 2006, Twitter has been proposed as a potential laboratory that could be used to gauge and predict social behaviour. During the last decade, the user base of Twitter has been growing and becoming more representative of the general population. Here we analyse this user base in the context of the 2021 Mexican Legislative Election. To do so, we use a dataset of 15 million election-related tweets in the six months preceding election day. We explore different election models that assign political preference to either the ruling parties or the opposition. We find that models using data with geographical attributes determine the results of the election with better precision and accuracy than conventional polling methods. These results demonstrate that analysis of public online data can outperform conventional polling methods, and that political analysis and general forecasting would likely benefit from incorporating such data in the immediate future. Moreover, the same Twitter dataset with geographical attributes is positively correlated with results from official census data on population and internet usage in Mexico. These findings suggest that we have reached a period in time when online activity, appropriately curated, can provide an accurate representation of offline behaviour.

Existing federated classification algorithms typically assume the local annotations at every client cover the same set of classes. In this paper, we aim to lift such an assumption and focus on a more general yet practical non-IID setting where every client can work on non-identical and even disjoint sets of classes (i.e., client-exclusive classes), and the clients have a common goal which is to build a global classification model to identify the union of these classes. Such heterogeneity in client class sets poses a new challenge: how to ensure different clients are operating in the same latent space so as to avoid the drift after aggregation? We observe that the classes can be described in natural languages (i.e., class names) and these names are typically safe to share with all parties. Thus, we formulate the classification problem as a matching process between data representations and class representations and break the classification model into a data encoder and a label encoder. We leverage the natural-language class names as the common ground to anchor the class representations in the label encoder. In each iteration, the label encoder updates the class representations and regulates the data representations through matching. We further use the updated class representations at each round to annotate data samples for locally-unaware classes according to similarity and distill knowledge to local models. Extensive experiments on four real-world datasets show that the proposed method can outperform various classical and state-of-the-art federated learning methods designed for learning with non-IID data.

Logic Mill is a scalable and openly accessible software system that identifies semantically similar documents within either one domain-specific corpus or multi-domain corpora. It uses advanced Natural Language Processing (NLP) techniques to generate numerical representations of documents. Currently it leverages a large pre-trained language model to generate these document representations. The system focuses on scientific publications and patent documents and contains more than 200 million documents. It is easily accessible via a simple Application Programming Interface (API) or via a web interface. Moreover, it is continuously being updated and can be extended to text corpora from other domains. We see this system as a general-purpose tool for future research applications in the social sciences and other domains.

This is paper for the smooth function approximation by neural networks (NN). Mathematical or physical functions can be replaced by NN models through regression. In this study, we get NNs that generate highly accurate and highly smooth function, which only comprised of a few weight parameters, through discussing a few topics about regression. First, we reinterpret inside of NNs for regression; consequently, we propose a new activation function--integrated sigmoid linear unit (ISLU). Then special charateristics of metadata for regression, which is different from other data like image or sound, is discussed for improving the performance of neural networks. Finally, the one of a simple hierarchical NN that generate models substituting mathematical function is presented, and the new batch concept ``meta-batch" which improves the performance of NN several times more is introduced. The new activation function, meta-batch method, features of numerical data, meta-augmentation with metaparameters, and a structure of NN generating a compact multi-layer perceptron(MLP) are essential in this study.

The existing methods for video anomaly detection mostly utilize videos containing identifiable facial and appearance-based features. The use of videos with identifiable faces raises privacy concerns, especially when used in a hospital or community-based setting. Appearance-based features can also be sensitive to pixel-based noise, straining the anomaly detection methods to model the changes in the background and making it difficult to focus on the actions of humans in the foreground. Structural information in the form of skeletons describing the human motion in the videos is privacy-protecting and can overcome some of the problems posed by appearance-based features. In this paper, we present a survey of privacy-protecting deep learning anomaly detection methods using skeletons extracted from videos. We present a novel taxonomy of algorithms based on the various learning approaches. We conclude that skeleton-based approaches for anomaly detection can be a plausible privacy-protecting alternative for video anomaly detection. Lastly, we identify major open research questions and provide guidelines to address them.

The Government of Kerala had increased the frequency of supply of free food kits owing to the pandemic, however, these items were static and not indicative of the personal preferences of the consumers. This paper conducts a comparative analysis of various clustering techniques on a scaled-down version of a real-world dataset obtained through a conjoint analysis-based survey. Clustering carried out by centroid-based methods such as k means is analyzed and the results are plotted along with SVD, and finally, a conclusion is reached as to which among the two is better. Once the clusters have been formulated, commodities are also decided upon for each cluster. Also, clustering is further enhanced by reassignment, based on a specific cluster loss threshold. Thus, the most efficacious clustering technique for designing a food kit tailored to the needs of individuals is finally obtained.

Machine learning-based segmentation in medical imaging is widely used in clinical applications from diagnostics to radiotherapy treatment planning. Segmented medical images with ground truth are useful for investigating the properties of different segmentation performance metrics to inform metric selection. Regular geometrical shapes are often used to synthesize segmentation errors and illustrate properties of performance metrics, but they lack the complexity of anatomical variations in real images. In this study, we present a tool to emulate segmentations by adjusting the reference (truth) masks of anatomical objects extracted from real medical images. Our tool is designed to modify the defined truth contours and emulate different types of segmentation errors with a set of user-configurable parameters. We defined the ground truth objects from 230 patient images in the Glioma Image Segmentation for Radiotherapy (GLIS-RT) database. For each object, we used our segmentation synthesis tool to synthesize 10 versions of segmentation (i.e., 10 simulated segmentors or algorithms), where each version has a pre-defined combination of segmentation errors. We then applied 20 performance metrics to evaluate all synthetic segmentations. We demonstrated the properties of these metrics, including their ability to capture specific types of segmentation errors. By analyzing the intrinsic properties of these metrics and categorizing the segmentation errors, we are working toward the goal of developing a decision-tree tool for assisting in the selection of segmentation performance metrics.