可拍照的分子显示了可以使用光访问的两个或多个异构体形式。将这些异构体的电子吸收带分开是选择性解决特定异构体并达到高光稳态状态的关键，同时总体红色转移带来的吸收带可以限制因紫外线暴露而限制材料损害，并增加了光疗法应用中的渗透深度。但是，通过合成设计将这些属性工程为系统仍然是一个挑战。在这里，我们提出了一条数据驱动的发现管道，用于由数据集策划和使用高斯过程的多任务学习支撑的分子照片开关。在对电子过渡波长的预测中，我们证明了使用来自四个Photoswitch转变波长的标签训练的多输出高斯过程（MOGP）产生相对于单任务模型的最强预测性能，并且在操作上超过了时间依赖时间依赖性的密度理论（TD） -dft）就预测的墙壁锁定时间而言。我们通过筛选可商购的可拍摄分子库来实验验证我们提出的方法。通过此屏幕，我们确定了几个图案，这些基序显示了它们的异构体的分离电子吸收带，表现出红移的吸收，并且适用于信息传输和光电学应用。我们的策划数据集，代码以及所有型号均可在https://github.com/ryan-rhys/the-photoswitch-dataset上提供

In the past years, deep learning has seen an increase of usage in the domain of histopathological applications. However, while these approaches have shown great potential, in high-risk environments deep learning models need to be able to judge their own uncertainty and be able to reject inputs when there is a significant chance of misclassification. In this work, we conduct a rigorous evaluation of the most commonly used uncertainty and robustness methods for the classification of Whole-Slide-Images under domain shift using the H\&E stained Camelyon17 breast cancer dataset. Although it is known that histopathological data can be subject to strong domain shift and label noise, to our knowledge this is the first work that compares the most common methods for uncertainty estimation under these aspects. In our experiments, we compare Stochastic Variational Inference, Monte-Carlo Dropout, Deep Ensembles, Test-Time Data Augmentation as well as combinations thereof. We observe that ensembles of methods generally lead to higher accuracies and better calibration and that Test-Time Data Augmentation can be a promising alternative when choosing an appropriate set of augmentations. Across methods, a rejection of the most uncertain tiles leads to a significant increase in classification accuracy on both in-distribution as well as out-of-distribution data. Furthermore, we conduct experiments comparing these methods under varying conditions of label noise. We observe that the border regions of the Camelyon17 dataset are subject to label noise and evaluate the robustness of the included methods against different noise levels. Lastly, we publish our code framework to facilitate further research on uncertainty estimation on histopathological data.

Charisma is considered as one's ability to attract and potentially also influence others. Clearly, there can be considerable interest from an artificial intelligence's (AI) perspective to provide it with such skill. Beyond, a plethora of use cases opens up for computational measurement of human charisma, such as for tutoring humans in the acquisition of charisma, mediating human-to-human conversation, or identifying charismatic individuals in big social data. A number of models exist that base charisma on various dimensions, often following the idea that charisma is given if someone could and would help others. Examples include influence (could help) and affability (would help) in scientific studies or power (could help), presence, and warmth (both would help) as a popular concept. Modelling high levels in these dimensions for humanoid robots or virtual agents, seems accomplishable. Beyond, also automatic measurement appears quite feasible with the recent advances in the related fields of Affective Computing and Social Signal Processing. Here, we, thereforem present a blueprint for building machines that can appear charismatic, but also analyse the charisma of others. To this end, we first provide the psychological perspective including different models of charisma and behavioural cues of it. We then switch to conversational charisma in spoken language as an exemplary modality that is essential for human-human and human-computer conversations. The computational perspective then deals with the recognition and generation of charismatic behaviour by AI. This includes an overview of the state of play in the field and the aforementioned blueprint. We then name exemplary use cases of computational charismatic skills before switching to ethical aspects and concluding this overview and perspective on building charisma-enabled AI.

Deep learning-based 3D human pose estimation performs best when trained on large amounts of labeled data, making combined learning from many datasets an important research direction. One obstacle to this endeavor are the different skeleton formats provided by different datasets, i.e., they do not label the same set of anatomical landmarks. There is little prior research on how to best supervise one model with such discrepant labels. We show that simply using separate output heads for different skeletons results in inconsistent depth estimates and insufficient information sharing across skeletons. As a remedy, we propose a novel affine-combining autoencoder (ACAE) method to perform dimensionality reduction on the number of landmarks. The discovered latent 3D points capture the redundancy among skeletons, enabling enhanced information sharing when used for consistency regularization. Our approach scales to an extreme multi-dataset regime, where we use 28 3D human pose datasets to supervise one model, which outperforms prior work on a range of benchmarks, including the challenging 3D Poses in the Wild (3DPW) dataset. Our code and models are available for research purposes.

Probabilistic Law Discovery (PLD) is a logic based Machine Learning method, which implements a variant of probabilistic rule learning. In several aspects, PLD is close to Decision Tree/Random Forest methods, but it differs significantly in how relevant rules are defined. The learning procedure of PLD solves the optimization problem related to the search for rules (called probabilistic laws), which have a minimal length and relatively high probability. At inference, ensembles of these rules are used for prediction. Probabilistic laws are human-readable and PLD based models are transparent and inherently interpretable. Applications of PLD include classification/clusterization/regression tasks, as well as time series analysis/anomaly detection and adaptive (robotic) control. In this paper, we outline the main principles of PLD, highlight its benefits and limitations and provide some application guidelines.

Three recent breakthroughs due to AI in arts and science serve as motivation: An award winning digital image, protein folding, fast matrix multiplication. Many recent developments in artificial neural networks, particularly deep learning (DL), applied and relevant to computational mechanics (solid, fluids, finite-element technology) are reviewed in detail. Both hybrid and pure machine learning (ML) methods are discussed. Hybrid methods combine traditional PDE discretizations with ML methods either (1) to help model complex nonlinear constitutive relations, (2) to nonlinearly reduce the model order for efficient simulation (turbulence), or (3) to accelerate the simulation by predicting certain components in the traditional integration methods. Here, methods (1) and (2) relied on Long-Short-Term Memory (LSTM) architecture, with method (3) relying on convolutional neural networks.. Pure ML methods to solve (nonlinear) PDEs are represented by Physics-Informed Neural network (PINN) methods, which could be combined with attention mechanism to address discontinuous solutions. Both LSTM and attention architectures, together with modern and generalized classic optimizers to include stochasticity for DL networks, are extensively reviewed. Kernel machines, including Gaussian processes, are provided to sufficient depth for more advanced works such as shallow networks with infinite width. Not only addressing experts, readers are assumed familiar with computational mechanics, but not with DL, whose concepts and applications are built up from the basics, aiming at bringing first-time learners quickly to the forefront of research. History and limitations of AI are recounted and discussed, with particular attention at pointing out misstatements or misconceptions of the classics, even in well-known references. Positioning and pointing control of a large-deformable beam is given as an example.

Since early in the coronavirus disease 2019 (COVID-19) pandemic, there has been interest in using artificial intelligence methods to predict COVID-19 infection status based on vocal audio signals, for example cough recordings. However, existing studies have limitations in terms of data collection and of the assessment of the performances of the proposed predictive models. This paper rigorously assesses state-of-the-art machine learning techniques used to predict COVID-19 infection status based on vocal audio signals, using a dataset collected by the UK Health Security Agency. This dataset includes acoustic recordings and extensive study participant meta-data. We provide guidelines on testing the performance of methods to classify COVID-19 infection status based on acoustic features and we discuss how these can be extended more generally to the development and assessment of predictive methods based on public health datasets.

The UK COVID-19 Vocal Audio Dataset is designed for the training and evaluation of machine learning models that classify SARS-CoV-2 infection status or associated respiratory symptoms using vocal audio. The UK Health Security Agency recruited voluntary participants through the national Test and Trace programme and the REACT-1 survey in England from March 2021 to March 2022, during dominant transmission of the Alpha and Delta SARS-CoV-2 variants and some Omicron variant sublineages. Audio recordings of volitional coughs, exhalations, and speech were collected in the 'Speak up to help beat coronavirus' digital survey alongside demographic, self-reported symptom and respiratory condition data, and linked to SARS-CoV-2 test results. The UK COVID-19 Vocal Audio Dataset represents the largest collection of SARS-CoV-2 PCR-referenced audio recordings to date. PCR results were linked to 70,794 of 72,999 participants and 24,155 of 25,776 positive cases. Respiratory symptoms were reported by 45.62% of participants. This dataset has additional potential uses for bioacoustics research, with 11.30% participants reporting asthma, and 27.20% with linked influenza PCR test results.

The promise of Mobile Health (mHealth) is the ability to use wearable sensors to monitor participant physiology at high frequencies during daily life to enable temporally-precise health interventions. However, a major challenge is frequent missing data. Despite a rich imputation literature, existing techniques are ineffective for the pulsative signals which comprise many mHealth applications, and a lack of available datasets has stymied progress. We address this gap with PulseImpute, the first large-scale pulsative signal imputation challenge which includes realistic mHealth missingness models, an extensive set of baselines, and clinically-relevant downstream tasks. Our baseline models include a novel transformer-based architecture designed to exploit the structure of pulsative signals. We hope that PulseImpute will enable the ML community to tackle this significant and challenging task.

This article presents a survey of literature in the area of Human-Robot Interaction (HRI), specifically on systems containing more than two agents (i.e., having multiple humans and/or multiple robots). We identify three core aspects of ``Multi-agent" HRI systems that are useful for understanding how these systems differ from dyadic systems and from one another. These are the Team structure, Interaction style among agents, and the system's Computational characteristics. Under these core aspects, we present five attributes of HRI systems, namely Team size, Team composition, Interaction model, Communication modalities, and Robot control. These attributes are used to characterize and distinguish one system from another. We populate resulting categories with examples from recent literature along with a brief discussion of their applications and analyze how these attributes differ from the case of dyadic human-robot systems. We summarize key observations from the current literature, and identify challenges and promising areas for future research in this domain. In order to realize the vision of robots being part of the society and interacting seamlessly with humans, there is a need to expand research on multi-human -- multi-robot systems. Not only do these systems require coordination among several agents, they also involve multi-agent and indirect interactions which are absent from dyadic HRI systems. Adding multiple agents in HRI systems requires advanced interaction schemes, behavior understanding and control methods to allow natural interactions among humans and robots. In addition, research on human behavioral understanding in mixed human-robot teams also requires more attention. This will help formulate and implement effective robot control policies in HRI systems with large numbers of heterogeneous robots and humans; a team composition reflecting many real-world scenarios.