Drug discovery is adapting to novel technologies such as data science, informatics, and artificial intelligence (AI) to accelerate effective treatment development while reducing costs and animal experiments. AI is transforming drug discovery, as indicated by increasing interest from investors, industrial and academic scientists, and legislators. Successful drug discovery requires optimizing properties related to pharmacodynamics, pharmacokinetics, and clinical outcomes. This review discusses the use of AI in the three pillars of drug discovery: diseases, targets, and therapeutic modalities, with a focus on small molecule drugs. AI technologies, such as generative chemistry, machine learning, and multi-property optimization, have enabled several compounds to enter clinical trials. The scientific community must carefully vet known information to address the reproducibility crisis. The full potential of AI in drug discovery can only be realized with sufficient ground truth and appropriate human intervention at later pipeline stages.

By organizing knowledge within a research field, Systematic Reviews (SR) provide valuable leads to steer research. Evidence suggests that SRs have become first-class artifacts in software engineering. However, the tedious manual effort associated with the screening phase of SRs renders these studies a costly and error-prone endeavor. While screening has traditionally been considered not amenable to automation, the advent of generative AI-driven chatbots, backed with large language models is set to disrupt the field. In this report, we propose an approach to leverage these novel technological developments for automating the screening of SRs. We assess the consistency, classification performance, and generalizability of ChatGPT in screening articles for SRs and compare these figures with those of traditional classifiers used in SR automation. Our results indicate that ChatGPT is a viable option to automate the SR processes, but requires careful considerations from developers when integrating ChatGPT into their SR tools.

Soft slender robots have attracted more and more research attentions in these years due to their continuity and compliance natures. However, mechanics modeling for soft robots interacting with environment is still an academic challenge because of the non-linearity of deformation and the non-smooth property of the contacts. In this work, starting from a piece-wise local strain field assumption, we propose a nonlinear dynamic model for soft robot via Cosserat rod theory using Newtonian mechanics which handles the frictional contact with environment and transfer them into the nonlinear complementary constraint (NCP) formulation. Moreover, we smooth both the contact and friction constraints in order to convert the inequality equations of NCP to the smooth equality equations. The proposed model allows us to compute the dynamic deformation and frictional contact force under common optimization framework in real time when the soft slender robot interacts with other rigid or soft bodies. In the end, the corresponding experiments are carried out which valid our proposed dynamic model.

Recent reinforcement learning (RL) methods have achieved success in various domains. However, multi-agent RL (MARL) remains a challenge in terms of decentralization, partial observability and scalability to many agents. Meanwhile, collective behavior requires resolution of the aforementioned challenges, and remains of importance to many state-of-the-art applications such as active matter physics, self-organizing systems, opinion dynamics, and biological or robotic swarms. Here, MARL via mean field control (MFC) offers a potential solution to scalability, but fails to consider decentralized and partially observable systems. In this paper, we enable decentralized behavior of agents under partial information by proposing novel models for decentralized partially observable MFC (Dec-POMFC), a broad class of problems with permutation-invariant agents allowing for reduction to tractable single-agent Markov decision processes (MDP) with single-agent RL solution. We provide rigorous theoretical results, including a dynamic programming principle, together with optimality guarantees for Dec-POMFC solutions applied to finite swarms of interest. Algorithmically, we propose Dec-POMFC-based policy gradient methods for MARL via centralized training and decentralized execution, together with policy gradient approximation guarantees. In addition, we improve upon state-of-the-art histogram-based MFC by kernel methods, which is of separate interest also for fully observable MFC. We evaluate numerically on representative collective behavior tasks such as adapted Kuramoto and Vicsek swarming models, being on par with state-of-the-art MARL. Overall, our framework takes a step towards RL-based engineering of artificial collective behavior via MFC.

In this paper, we present a systematic literature review on deep generative models for physiological signals, particularly electrocardiogram, electroencephalogram, photoplethysmogram and electromyogram. Compared to the existing review papers, we present the first review that summarizes the recent state-of-the-art deep generative models. By analysing the state-of-the-art research related to deep generative models along with their main applications and challenges, this review contributes to the overall understanding of these models applied to physiological signals. Additionally, by highlighting the employed evaluation protocol and the most used physiological databases, this review facilitates the assessment and benchmarking of deep generative models.

Neural Architecture Search (NAS) has shown promising capability in learning text representation. However, existing text-based NAS neither performs a learnable fusion of neural operations to optimize the architecture, nor encodes the latent hierarchical categorization behind text input. This paper presents a novel NAS method, Discretized Differentiable Neural Architecture Search (DDNAS), for text representation learning and classification. With the continuous relaxation of architecture representation, DDNAS can use gradient descent to optimize the search. We also propose a novel discretization layer via mutual information maximization, which is imposed on every search node to model the latent hierarchical categorization in text representation. Extensive experiments conducted on eight diverse real datasets exhibit that DDNAS can consistently outperform the state-of-the-art NAS methods. While DDNAS relies on only three basic operations, i.e., convolution, pooling, and none, to be the candidates of NAS building blocks, its promising performance is noticeable and extensible to obtain further improvement by adding more different operations.

Human Activity Recognition (HAR) has become one of the leading research topics of the last decade. As sensing technologies have matured and their economic costs have declined, a host of novel applications, e.g., in healthcare, industry, sports, and daily life activities have become popular. The design of HAR systems requires different time-consuming processing steps, such as data collection, annotation, and model training and optimization. In particular, data annotation represents the most labor-intensive and cumbersome step in HAR, since it requires extensive and detailed manual work from human annotators. Therefore, different methodologies concerning the automation of the annotation procedure in HAR have been proposed. The annotation problem occurs in different notions and scenarios, which all require individual solutions. In this paper, we provide the first systematic review on data annotation techniques for HAR. By grouping existing approaches into classes and providing a taxonomy, our goal is to support the decision on which techniques can be beneficially used in a given scenario.

Many visualizations have been developed for explainable AI (XAI), but they often require further reasoning by users to interpret. We argue that XAI should support diagrammatic and abductive reasoning for the AI to perform hypothesis generation and evaluation to reduce the interpretability gap. We propose Diagrammatization to i) perform Peircean abductive-deductive reasoning, ii) follow domain conventions, and iii) explain with diagrams visually or verbally. We implemented DiagramNet for a clinical application to predict cardiac diagnoses from heart auscultation, and explain with shape-based murmur diagrams. In modeling studies, we found that DiagramNet not only provides faithful murmur shape explanations, but also has better prediction performance than baseline models. We further demonstrate the interpretability and trustworthiness of diagrammatic explanations in a qualitative user study with medical students, showing that clinically-relevant, diagrammatic explanations are preferred over technical saliency map explanations. This work contributes insights into providing domain-conventional abductive explanations for user-centric XAI.

Efficient planning of scarce resources in hospitals is a challenging task for which a large variety of Operations Research and Management Science approaches have been developed since the 1950s. While efficient planning of single resources such as operating rooms, beds, or specific types of staff can already lead to enormous efficiency gains, integrated planning of several resources has been shown to hold even greater potential, and a large number of integrated planning approaches have been presented in the literature over the past decades. This paper provides the first literature review that focuses specifically on the Operations Research and Management Science literature related to integrated planning of different resources in hospitals. We collect the relevant literature and analyze it regarding different aspects such as uncertainty modeling and the use of real-life data. Several cross comparisons reveal interesting insights concerning, e.g., relations between the modeling and solution methods used and the practical implementation of the approaches developed. Moreover, we provide a high-level taxonomy for classifying different resource-focused integration approaches and point out gaps in the literature as well as promising directions for future research.

Artificial Intelligence (AI), a cornerstone of 21st-century technology, has seen remarkable growth in China. In this paper, we examine China's AI development process, demonstrating that it is characterized by rapid learning and differentiation, surpassing the export-oriented growth propelled by Foreign Direct Investment seen in earlier Asian industrializers. Our data indicates that China currently leads the USA in the volume of AI-related research papers. However, when we delve into the quality of these papers based on specific metrics, the USA retains a slight edge. Nevertheless, the pace and scale of China's AI development remain noteworthy. We attribute China's accelerated AI progress to several factors, including global trends favoring open access to algorithms and research papers, contributions from China's broad diaspora and returnees, and relatively lax data protection policies. In the vein of our research, we have developed a novel measure for gauging China's imitation of US research. Our analysis shows that by 2018, the time lag between China and the USA in addressing AI research topics had evaporated. This finding suggests that China has effectively bridged a significant knowledge gap and could potentially be setting out on an independent research trajectory. While this study compares China and the USA exclusively, it's important to note that research collaborations between these two nations have resulted in more highly cited work than those produced by either country independently. This underscores the power of international cooperation in driving scientific progress in AI.