Molecular property prediction (MPP) is vital in drug discovery and drug reposition. Deep learning-based MPP models capture molecular property-related features from various molecule representations. In this paper, we propose a molecule sequence embedding and prediction model facing with MPP task. We pre-trained a bi-directional encoder representations from Transformers (BERT) encoder to obtain the semantic representation of compound fingerprints, called Fingerprints-BERT (FP-BERT), in a self-supervised learning manner. Then, the encoded molecular representation by the FP-BERT is input to the convolutional neural network (CNN) to extract higher-level abstract features, and the predicted properties of the molecule are finally obtained through fully connected layer for distinct classification or regression MPP tasks. Comparison with the baselines shows that the proposed model achieves high prediction performance on all of the classification tasks and regression tasks.

This research introduces a two-stage deep reinforcement learning approach for the cooperative path planning of unmanned surface vehicles (USVs). The method is designed to address cooperative collision-avoidance path planning while adhering to the International Regulations for Preventing Collisions at Sea (COLREGs) and considering the collision-avoidance problem within the USV fleet and between USVs and target ships (TSs). To achieve this, the study presents a dual COLREGs-compliant action-selection strategy to effectively manage the vessel-avoidance problem. Firstly, we construct a COLREGs-compliant action-evaluation network that utilizes a deep learning network trained on pre-recorded TS avoidance trajectories by USVs in compliance with COLREGs. Then, the COLREGs-compliant reward-function-based action-selection network is proposed by considering various TS encountering scenarios. Consequently, the results of the two networks are fused to select actions for cooperative path-planning processes. The path-planning model is established using the multi-agent proximal policy optimization (MAPPO) method. The action space, observation space, and reward function are tailored for the policy network. Additionally, a TS detection method is introduced to detect the motion intentions of TSs. The study conducted Monte Carlo simulations to demonstrate the strong performance of the planning method. Furthermore, experiments focusing on COLREGs-based TS avoidance were carried out to validate the feasibility of the approach. The proposed TS detection model exhibited robust performance within the defined task.

This study introduces a method for formation control and obstacle avoidance for multiple unmanned surface vehicles (USVs) by combining an artificial potential field with the virtual structure method. The approach involves a leader–follower formation structure, where the leader autonomously avoids collisions using an artificial potential field based on the target’s position as a reference. It also determines the ideal position of each follower in the formation based on its own position, heading angle, and the formation structure. To effectively avoid obstacles and maintain formation, the follower selects the position of the target or its ideal position as a reference during movement, depending on whether it is being repelled by obstacles. Additionally, this paper modifies the attractive force model of the traditional artificial potential field method to restrict the maximum magnitude of the attractive force when encountering repulsive forces, thus expediting departure from obstacle areas. The dynamic characteristics of USVs are taken into account by constraining the maximum linear speed and angular speed. Formation stability is ensured by maintaining a constant speed for the leader, while the linear speed of the follower varies based on the distance to the reference object during movement. Simulation experiments demonstrated that this method can effectively avoid obstacles and maintain formation.

Accurate prediction of Drug-Target binding Affinity (DTA) is a daunting yet pivotal task in the sphere of drug discovery. Over the years, a plethora of deep learning-based DTA models have emerged, rendering promising results in predicting the binding affinities between drugs and their target proteins. However, in contrast to the conventional approach of modeling binding affinity in vector spaces, we propose a more nuanced modeling process in a continuous space to account for the diversity of input samples. Initially, the drug is encoded using the Simplified Molecular Input Line Entry System (SMILES), while the target sequences are characterized via a pretrained language model. Subsequently, highly correlative information is extracted utilizing residual gated convolutional neural networks. In a departure from existing deep learning-based models, our model learns the hidden representations of the drugs and targets jointly. Instead of employing two vectors, our hidden representations consist of two Gaussian distributions. To validate the effectiveness of our proposal, we conducted evaluations on commonly utilized benchmark datasets. The experimental outcomes corroborated that our method surpasses the state-of-the-art vectorial representation methods in terms of performance. This approach, therefore, offers potential enhancements in the precision of DTA predictions, potentially contributing to more efficient drug discovery processes.

The study is concerned with the problem of online planning low-cost cooperative paths; those are energy-efficient, easy-to-execute, and low collision probability for unmanned surface vehicles (USVs) based on the artificial vector field and environmental heuristics. First, we propose an artificial vector field method by following the global optimally path and the current to maximize the known environmental information. Then, to improve the optimal rapidly exploring random tree (RRT*) based planner by the environment heuristics, a Gaussian sampling scheme is adopted to seek for the likely samples that locate near obstacles. Meanwhile, a multisampling strategy is proposed to choose low-cost path tree extensions locally. The vector field guidance, the Gaussian sampling scheme, and the multisampling strategy are used to improve the efficiency of RRT* to obtain a low-cost path for the virtual leader of USVs. To promote the accuracy of collision detection during the execution process of RRT*, an ellipse function-based bounding box for USVs is proposed with the consideration of the current. Finally, an information consensus scheme is employed to quickly calculate cooperative paths for a fleet of USVs guided by the virtual leader. Simulation results show that our online cooperative path planning method is performed well in the practical marine environment.