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Interest in macrocycles as potential therapeutic agents has increased rapidly. Macrocyclization of bioactive acyclic molecules provides a potential avenue to yield novel chemical scaffolds, which can contribute to the improvement of the biological activity and physicochemical properties of these molecules. In this study, we propose a computational macrocyclization method based on Transformer architecture (which we name Macformer). Leveraging deep learning, Macformer explores the vast chemical space of macrocyclic analogues of a given acyclic molecule by adding diverse linkers compatible with the acyclic molecule. Macformer can efficiently learn the implicit relationships between acyclic and macrocyclic structures represented as SMILES strings and generate plenty of macrocycles with chemical diversity and structural novelty. In data augmentation scenarios using both internal ChEMBL and external ZINC test datasets, Macformer display excellent performance and generalisability. We showcase the utility of Macformer when combined with molecular docking simulations and wet lab based experimental validation, by applying it to the prospective design of macrocyclic JAK2 inhibitors., (© 2023. The Author(s).)

Underwater acoustic target recognition has always played a pivotal role in ocean remote sensing. By analyzing and processing ship-radiated signals, it is possible to determine the type and nature of a target. Historically, traditional signal processing techniques have been employed for target recognition in underwater environments, which often exhibit limitations in accuracy and efficiency. In response to these limitations, the integration of artificial intelligence (AI) methods, particularly those leveraging machine learning and deep learning, has attracted increasing attention in recent years. Compared to traditional methods, these intelligent recognition techniques can autonomously, efficiently, and accurately identify underwater targets. This paper comprehensively reviews the contributions of intelligent techniques in underwater acoustic target recognition and outlines potential future directions, offering a forward-looking perspective on how ongoing advancements in AI can further revolutionize underwater acoustic target recognition in ocean remote sensing. [ABSTRACT FROM AUTHOR]

Deep learning models can produce unstable results by introducing imperceptible perturbations that are difficult for humans to recognize. This can have a significant impact on the accuracy and security of deep learning applications due to their poorly understood interpretability. As a field critical to security research, this problem clearly exists in underwater acoustic target recognition for ocean sensing. To address this issue, this article investigates the reliability of state-of-the-art deep learning models by exploring adversarial attack methods that add small, exquisite perturbations on acoustic Mel-spectrograms to generate adversarial spectrograms. Experimental results based on real-world datasets reveal that these models can be forced to learn unexpected features when subjected to adversarial spectrograms, resulting in significant accuracy drops. Specifically, when employing the iterative attack method, the overall accuracy of all models experiences a significant decrease of approximately 70% for two datasets under stronger perturbations. [ABSTRACT FROM AUTHOR]

Geoacoustic inversion is a challenging task in marine research due to the complex environment and acoustic propagation mechanisms. With the rapid development of deep learning, various designs of neural networks have been proposed to solve this issue with satisfactory results. As a data-driven method, deep learning networks aim to approximate the inverse function of acoustic propagation by extracting knowledge from multiple replicas, outperforming conventional inversion methods. However, existing deep learning networks, mainly incorporating stacked convolution and fully connected neural networks, are simple and may neglect some meaningful information. To extend the network backbone for geoacoustic inversion, this paper proposes a transformer-based geoacoustic inversion model with additional frequency and sensor 2-D positional embedding to perceive more information from the acoustic input. The simulation experimental results indicate that our proposed model achieves comparable inversion results with the existing inversion networks, demonstrating its effectiveness in marine research. [ABSTRACT FROM AUTHOR]