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Coarse-grained (CG) molecular dynamics enables the study of biological processes at temporal and spatial scales that would be intractable at an atomistic resolution. However, accurately learning a CG force field remains a challenge. In this work, we leverage connections between score-based generative models, force fields and molecular dynamics to learn a CG force field without requiring any force inputs during training. Specifically, we train a diffusion generative model on protein structures from molecular dynamics simulations, and we show that its score function approximates a force field that can directly be used to simulate CG molecular dynamics. While having a vastly simplified training setup compared to previous work, we demonstrate that our approach leads to improved performance across several small- to medium-sized protein simulations, reproducing the CG equilibrium distribution, and preserving dynamics of all-atom simulations such as protein folding events.

The field of explainability in artificial intelligence (AI) has witnessed a growing number of studies and increasing scholarly interest. However, the lack of human-friendly and individual interpretations in explaining the outcomes of machine learning algorithms has significantly hindered the acceptance of these methods by clinicians in their research and clinical practice. To address this, our study employs counterfactual explanations to explore "what if?" scenarios in medical research, aiming to expand our understanding beyond existing boundaries on magnetic resonance imaging (MRI) features for diagnosing pediatric posterior fossa brain tumors. In our case study, the proposed concept provides a novel way to examine alternative decision-making scenarios that offer personalized and context-specific insights, enabling the validation of predictions and clarification of variations under diverse circumstances. Additionally, we explore the potential use of counterfactuals for data augmentation and evaluate their feasibility as an alternative approach in our medical research case. The results demonstrate the promising potential of using counterfactual explanations to enhance trust and acceptance of AI-driven methods in clinical research.

Federated Learning (FL) is a distributed machine learning technique that allows model training among multiple devices or organizations by sharing training parameters instead of raw data. However, adversaries can still infer individual information through inference attacks (e.g. differential attacks) on these training parameters. As a result, Differential Privacy (DP) has been widely used in FL to prevent such attacks. We consider differentially private federated learning in a resource-constrained scenario, where both privacy budget and communication round are constrained. By theoretically analyzing the convergence, we can find the optimal number of differentially private local iterations for clients between any two sequential global updates. Based on this, we design an algorithm of differentially private federated learning with adaptive local iterations (ALI-DPFL). We experiment our algorithm on the FashionMNIST and CIFAR10 datasets, and demonstrate significantly better performances than previous work in the resource-constraint scenario.

With the advent of the IoT, AI and ML/DL algorithms, the landscape of data-driven medical applications has emerged as a promising avenue for designing robust and scalable diagnostic and prognostic models from medical data. Consequently, the realm of data-driven medical applications has garnered significant attention spanning academia and industry, ushering in marked enhancements in healthcare delivery quality. Despite these strides, the adoption of AI-driven medical applications remains hindered by formidable challenges, including the arduous task of meeting security, privacy, and quality of service (QoS) standards. Recent developments in federated learning have made it possible to train complex machine-learned models in a distributed manner and has become an active research domain, particularly processing the medical data at the edge of the network in a decentralized way to preserve privacy and address security concerns. To this end, this survey paper highlights the current and future of FL technology in medical applications where data sharing is a significant burden. We delve into the contemporary research trends and their outcomes, unravelling the intricacies of designing reliable and scalable FL models. Our survey outlines the foundational statistical predicaments of FL, confronts device-related obstacles, delves into security challenges, and navigates the intricate terrain of privacy concerns, all while spotlighting its transformative potential within the medical domain. A primary focus of our study rests on medical applications, where we underscore the weighty burden of global cancer and illuminate the potency of FL in engendering computer-aided diagnosis tools that address this challenge with heightened efficacy.

Effective representation of data is crucial in various machine learning tasks, as it captures the underlying structure and context of the data. Embeddings have emerged as a powerful technique for data representation, but evaluating their quality and capacity to preserve structural and contextual information remains a challenge. In this paper, we address this need by proposing a method to measure the \textit{representation capacity} of embeddings. The motivation behind this work stems from the importance of understanding the strengths and limitations of embeddings, enabling researchers and practitioners to make informed decisions in selecting appropriate embedding models for their specific applications. By combining extrinsic evaluation methods, such as classification and clustering, with t-SNE-based neighborhood analysis, such as neighborhood agreement and trustworthiness, we provide a comprehensive assessment of the representation capacity. Additionally, the use of optimization techniques (bayesian optimization) for weight optimization (for classification, clustering, neighborhood agreement, and trustworthiness) ensures an objective and data-driven approach in selecting the optimal combination of metrics. The proposed method not only contributes to advancing the field of embedding evaluation but also empowers researchers and practitioners with a quantitative measure to assess the effectiveness of embeddings in capturing structural and contextual information. For the evaluation, we use $3$ real-world biological sequence (proteins and nucleotide) datasets and performed representation capacity analysis of $4$ embedding methods from the literature, namely Spike2Vec, Spaced $k$-mers, PWM2Vec, and AutoEncoder.

Intelligent transportation systems (ITSs) have been fueled by the rapid development of communication technologies, sensor technologies, and the Internet of Things (IoT). Nonetheless, due to the dynamic characteristics of the vehicle networks, it is rather challenging to make timely and accurate decisions of vehicle behaviors. Moreover, in the presence of mobile wireless communications, the privacy and security of vehicle information are at constant risk. In this context, a new paradigm is urgently needed for various applications in dynamic vehicle environments. As a distributed machine learning technology, federated learning (FL) has received extensive attention due to its outstanding privacy protection properties and easy scalability. We conduct a comprehensive survey of the latest developments in FL for ITS. Specifically, we initially research the prevalent challenges in ITS and elucidate the motivations for applying FL from various perspectives. Subsequently, we review existing deployments of FL in ITS across various scenarios, and discuss specific potential issues in object recognition, traffic management, and service providing scenarios. Furthermore, we conduct a further analysis of the new challenges introduced by FL deployment and the inherent limitations that FL alone cannot fully address, including uneven data distribution, limited storage and computing power, and potential privacy and security concerns. We then examine the existing collaborative technologies that can help mitigate these challenges. Lastly, we discuss the open challenges that remain to be addressed in applying FL in ITS and propose several future research directions.

With the breakthrough of AlphaGo, deep reinforcement learning becomes a recognized technique for solving sequential decision-making problems. Despite its reputation, data inefficiency caused by its trial and error learning mechanism makes deep reinforcement learning hard to be practical in a wide range of areas. Plenty of methods have been developed for sample efficient deep reinforcement learning, such as environment modeling, experience transfer, and distributed modifications, amongst which, distributed deep reinforcement learning has shown its potential in various applications, such as human-computer gaming, and intelligent transportation. In this paper, we conclude the state of this exciting field, by comparing the classical distributed deep reinforcement learning methods, and studying important components to achieve efficient distributed learning, covering single player single agent distributed deep reinforcement learning to the most complex multiple players multiple agents distributed deep reinforcement learning. Furthermore, we review recently released toolboxes that help to realize distributed deep reinforcement learning without many modifications of their non-distributed versions. By analyzing their strengths and weaknesses, a multi-player multi-agent distributed deep reinforcement learning toolbox is developed and released, which is further validated on Wargame, a complex environment, showing usability of the proposed toolbox for multiple players and multiple agents distributed deep reinforcement learning under complex games. Finally, we try to point out challenges and future trends, hoping this brief review can provide a guide or a spark for researchers who are interested in distributed deep reinforcement learning.

The incredible development of federated learning (FL) has benefited various tasks in the domains of computer vision and natural language processing, and the existing frameworks such as TFF and FATE has made the deployment easy in real-world applications. However, federated graph learning (FGL), even though graph data are prevalent, has not been well supported due to its unique characteristics and requirements. The lack of FGL-related framework increases the efforts for accomplishing reproducible research and deploying in real-world applications. Motivated by such strong demand, in this paper, we first discuss the challenges in creating an easy-to-use FGL package and accordingly present our implemented package FederatedScope-GNN (FS-G), which provides (1) a unified view for modularizing and expressing FGL algorithms; (2) comprehensive DataZoo and ModelZoo for out-of-the-box FGL capability; (3) an efficient model auto-tuning component; and (4) off-the-shelf privacy attack and defense abilities. We validate the effectiveness of FS-G by conducting extensive experiments, which simultaneously gains many valuable insights about FGL for the community. Moreover, we employ FS-G to serve the FGL application in real-world E-commerce scenarios, where the attained improvements indicate great potential business benefits. We publicly release FS-G, as submodules of FederatedScope, at //github.com/alibaba/FederatedScope to promote FGL's research and enable broad applications that would otherwise be infeasible due to the lack of a dedicated package.

Autonomous driving has achieved a significant milestone in research and development over the last decade. There is increasing interest in the field as the deployment of self-operating vehicles on roads promises safer and more ecologically friendly transportation systems. With the rise of computationally powerful artificial intelligence (AI) techniques, autonomous vehicles can sense their environment with high precision, make safe real-time decisions, and operate more reliably without human interventions. However, intelligent decision-making in autonomous cars is not generally understandable by humans in the current state of the art, and such deficiency hinders this technology from being socially acceptable. Hence, aside from making safe real-time decisions, the AI systems of autonomous vehicles also need to explain how these decisions are constructed in order to be regulatory compliant across many jurisdictions. Our study sheds a comprehensive light on developing explainable artificial intelligence (XAI) approaches for autonomous vehicles. In particular, we make the following contributions. First, we provide a thorough overview of the present gaps with respect to explanations in the state-of-the-art autonomous vehicle industry. We then show the taxonomy of explanations and explanation receivers in this field. Thirdly, we propose a framework for an architecture of end-to-end autonomous driving systems and justify the role of XAI in both debugging and regulating such systems. Finally, as future research directions, we provide a field guide on XAI approaches for autonomous driving that can improve operational safety and transparency towards achieving public approval by regulators, manufacturers, and all engaged stakeholders.

With the advances of data-driven machine learning research, a wide variety of prediction problems have been tackled. It has become critical to explore how machine learning and specifically deep learning methods can be exploited to analyse healthcare data. A major limitation of existing methods has been the focus on grid-like data; however, the structure of physiological recordings are often irregular and unordered which makes it difficult to conceptualise them as a matrix. As such, graph neural networks have attracted significant attention by exploiting implicit information that resides in a biological system, with interactive nodes connected by edges whose weights can be either temporal associations or anatomical junctions. In this survey, we thoroughly review the different types of graph architectures and their applications in healthcare. We provide an overview of these methods in a systematic manner, organized by their domain of application including functional connectivity, anatomical structure and electrical-based analysis. We also outline the limitations of existing techniques and discuss potential directions for future research.