Self-supervised depth estimation draws a lot of attention recently as it can promote the 3D sensing capabilities of self-driving vehicles. However, it intrinsically relies upon the photometric consistency assumption, which hardly holds during nighttime. Although various supervised nighttime image enhancement methods have been proposed, their generalization performance in challenging driving scenarios is not satisfactory. To this end, we propose the first method that jointly learns a nighttime image enhancer and a depth estimator, without using ground truth for either task. Our method tightly entangles two self-supervised tasks using a newly proposed uncertain pixel masking strategy. This strategy originates from the observation that nighttime images not only suffer from underexposed regions but also from overexposed regions. By fitting a bridge-shaped curve to the illumination map distribution, both regions are suppressed and two tasks are bridged naturally. We benchmark the method on two established datasets: nuScenes and RobotCar and demonstrate state-of-the-art performance on both of them. Detailed ablations also reveal the mechanism of our proposal. Last but not least, to mitigate the problem of sparse ground truth of existing datasets, we provide a new photo-realistically enhanced nighttime dataset based upon CARLA. It brings meaningful new challenges to the community. Codes, data, and models are available at https://github.com/ucaszyp/STEPS.
Most multimodal multi-objective evolutionary algorithms (MMEAs) aim to find all global Pareto optimal sets (PSs) for a multimodal multi-objective optimization problem (MMOP). However, in real-world problems, decision makers (DMs) may be also interested in local PSs. Also, searching for both global and local PSs is more general in view of dealing with MMOPs, which can be seen as a generalized MMOP. In addition, the state-of-the-art MMEAs exhibit poor convergence on high-dimension MMOPs. To address the above two issues, in this study, a novel coevolutionary framework termed CoMMEA for multimodal multi-objective optimization is proposed to better obtain both global and local PSs, and simultaneously, to improve the convergence performance in dealing with high-dimension MMOPs. Specifically, the CoMMEA introduces two archives to the search process, and coevolves them simultaneously through effective knowledge transfer. The convergence archive assists the CoMMEA to quickly approaching the Pareto optimal front (PF). The knowledge of the converged solutions is then transferred to the diversity archive which utilizes the local convergence indicator and the $\epsilon$-dominance-based method to obtain global and local PSs effectively. Experimental results show that CoMMEA is competitive compared to seven state-of-the-art MMEAs on fifty-four complex MMOPs.
Virus infection is one of the major diseases that seriously threaten human health. To meet the growing demand for mining and sharing data resources related to antiviral drugs and to accelerate the design and discovery of new antiviral drugs, we presented an open-access antiviral drug resource and machine learning platform (VDDB), which, to the best of our knowledge, is the first comprehensive dedicated resource for experimentally verified potential drugs/molecules based on manually curated data. Currently, VDDB highlights 848 clinical vaccines, 199 clinical antibodies, as well as over 710,000 small molecules targeting 39 medically important viruses including SARS-CoV-2. Furthermore, VDDB stores approximately 3 million records of pharmacological data for these collected potential antiviral drugs/molecules, involving 314 cell infection-based phenotypic and 234 target-based genotypic assays. Based on these annotated pharmacological data, VDDB allows users to browse, search and download reliable information about these collects for various viruses of interest. In particular, VDDB also integrates 57 cell infection- and 117 target-based associated high-accuracy machine learning models to support various antivirals identification-related tasks, such as compound activity prediction, virtual screening, drug repositioning and target fishing. VDDB is freely accessible at http://vddb.idruglab.cn.
Elucidating and accurately predicting the druggability and bioactivities of molecules plays a pivotal role in drug design and discovery and remains an open challenge. Recently, graph neural networks (GNN) have made remarkable advancements in graph-based molecular property prediction. However, current graph-based deep learning methods neglect the hierarchical information of molecules and the relationships between feature channels. In this study, we propose a well-designed hierarchical informative graph neural networks framework (termed HiGNN) for predicting molecular property by utilizing a co-representation learning of molecular graphs and chemically synthesizable BRICS fragments. Furthermore, a plug-and-play feature-wise attention block is first designed in HiGNN architecture to adaptively recalibrate atomic features after the message passing phase. Extensive experiments demonstrate that HiGNN achieves state-of-the-art predictive performance on many challenging drug discovery-associated benchmark datasets. In addition, we devise a molecule-fragment similarity mechanism to comprehensively investigate the interpretability of HiGNN model at the subgraph level, indicating that HiGNN as a powerful deep learning tool can help chemists and pharmacists identify the key components of molecules for designing better molecules with desired properties or functions. The source code is publicly available at https://github.com/idruglab/hignn.
Binary matrix optimization commonly arise in the real world, e.g., multi-microgrid network structure design problem (MGNSDP), which is to minimize the total length of the power supply line under certain constraints. Finding the global optimal solution for these problems faces a great challenge since such problems could be large-scale, sparse and multimodal. Traditional linear programming is time-consuming and cannot solve nonlinear problems. To address this issue, a novel improved feasibility rule based differential evolution algorithm, termed LBMDE, is proposed. To be specific, a general heuristic solution initialization method is first proposed to generate high-quality solutions. Then, a binary-matrix-based DE operator is introduced to produce offspring. To deal with the constraints, we proposed an improved feasibility rule based environmental selection strategy. The performance and searching behaviors of LBMDE are examined by a set of benchmark problems.
Deep learning is an important method for molecular design and exhibits considerable ability to predict molecular properties, including physicochemical, bioactive, and ADME/T (absorption, distribution, metabolism, excretion, and toxicity) properties. In this study, we advanced a novel deep learning architecture, termed FP-GNN, which combined and simultaneously learned information from molecular graphs and fingerprints. To evaluate the FP-GNN model, we conducted experiments on 13 public datasets, an unbiased LIT-PCBA dataset, and 14 phenotypic screening datasets for breast cell lines. Extensive evaluation results showed that compared to advanced deep learning and conventional machine learning algorithms, the FP-GNN algorithm achieved state-of-the-art performance on these datasets. In addition, we analyzed the influence of different molecular fingerprints, and the effects of molecular graphs and molecular fingerprints on the performance of the FP-GNN model. Analysis of the anti-noise ability and interpretation ability also indicated that FP-GNN was competitive in real-world situations.
The unmanned aerial vehicle (UAV) plays an vital role in various applications such as delivery, military mission, disaster rescue, communication, etc., due to its flexibility and versatility. This paper proposes a deep reinforcement learning method to solve the UAV online routing problem with wireless power transfer, which can charge the UAV remotely without wires, thus extending the capability of the battery-limited UAV. Our study considers the power consumption of the UAV and the wireless charging process. Unlike the previous works, we solve the problem by a designed deep neural network. The model is trained using a deep reinforcement learning method offline, and is used to optimize the UAV routing problem online. On small and large scale instances, the proposed model runs from four times to 500 times faster than Google OR-tools, the state-of-the-art combinatorial optimization solver, with identical solution quality. It also outperforms different types of heuristic and local search methods in terms of both run-time and optimality. In addition, once the model is trained, it can scale to new generated problem instances with arbitrary topology that are not seen during training. The proposed method is practically applicable when the problem scale is large and the response time is crucial.
Existing Deep Neural Nets on crops growth prediction mostly rely on availability of a large amount of data. In practice, it is difficult to collect enough high-quality data to utilize the full potential of these deep learning models. In this paper, we construct an innovative network architecture based on domain adaptation learning to predict crops growth curves with limited available crop data. This network architecture overcomes the challenge of data availability by incorporating generated data from the developed crops simulation model. We are the first to use the temporal convolution filters as the backbone to construct a domain adaptation network architecture which is suitable for deep learning regression models with very limited training data of the target domain. We conduct experiments to test the performance of the network and compare our proposed architecture with other state-of-the-art methods, including a recent LSTM-based domain adaptation network architecture. The results show that the proposed temporal convolution-based network architecture outperforms all benchmarks not only in accuracy but also in model size and convergence rate.
Explainable Artificial Intelligence (XAI) has been identified as a viable method for determining the importance of features when making predictions using Machine Learning (ML) models. In this study, we created models that take an individual's health information (e.g. their drug history and comorbidities) as inputs, and predict the probability that the individual will have an Acute Coronary Syndrome (ACS) adverse outcome. Using XAI, we quantified the contribution that specific drugs had on these ACS predictions, thus creating an XAI-based technique for pharmacovigilance monitoring, using ACS as an example of the adverse outcome to detect. Individuals aged over 65 who were supplied Musculo-skeletal system (anatomical therapeutic chemical (ATC) class M) or Cardiovascular system (ATC class C) drugs between 1993 and 2009 were identified, and their drug histories, comorbidities, and other key features were extracted from linked Western Australian datasets. Multiple ML models were trained to predict if these individuals would have an ACS related adverse outcome (i.e., death or hospitalisation with a discharge diagnosis of ACS), and a variety of ML and XAI techniques were used to calculate which features -- specifically which drugs -- led to these predictions. The drug dispensing features for rofecoxib and celecoxib were found to have a greater than zero contribution to ACS related adverse outcome predictions (on average), and it was found that ACS related adverse outcomes can be predicted with 72% accuracy. Furthermore, the XAI libraries LIME and SHAP were found to successfully identify both important and unimportant features, with SHAP slightly outperforming LIME. ML models trained on linked administrative health datasets in tandem with XAI algorithms can successfully quantify feature importance, and with further development, could potentially be used as pharmacovigilance monitoring techniques.
Price movement forecasting aims at predicting the future trends of financial assets based on the current market conditions and other relevant information. Recently, machine learning(ML) methods have become increasingly popular and achieved promising results for price movement forecasting in both academia and industry. Most existing ML solutions formulate the forecasting problem as a classification(to predict the direction) or a regression(to predict the return) problem in the entire set of training data. However, due to the extremely low signal-to-noise ratio and stochastic nature of financial data, good trading opportunities are extremely scarce. As a result, without careful selection of potentially profitable samples, such ML methods are prone to capture the patterns of noises instead of real signals. To address the above issues, we propose a novel framework-LARA(Locality-Aware Attention and Adaptive Refined Labeling), which contains the following three components: 1)Locality-aware attention automatically extracts the potentially profitable samples by attending to their label information in order to construct a more accurate classifier on these selected samples. 2)Adaptive refined labeling further iteratively refines the labels, alleviating the noise of samples. 3)Equipped with metric learning techniques, Locality-aware attention enjoys task-specific distance metrics and distributes attention on potentially profitable samples in a more effective way. To validate our method, we conduct comprehensive experiments on three real-world financial markets: ETFs, the China's A-share stock market, and the cryptocurrency market. LARA achieves superior performance compared with the time-series analysis methods and a set of machine learning based competitors on the Qlib platform. Extensive ablation studies and experiments demonstrate that LARA indeed captures more reliable trading opportunities.