Machine learning with active pharmaceutical ingredient/polymer interaction mechanism:Prediction for complex phase behaviors of pharmaceuticals and formulations

The high throughput prediction of the thermodynamic phase behavior of active pharmaceutical ingredients(APIs)with pharmaceutically relevant excipients remains a major scientific challenge in the screening of pharmaceutical formulations.In this work,a developed machine-learning model efficiently predicts the solubility of APIs in polymers by learning the phase equilibrium principle and using a few molecular descriptors.Under the few-shot learning framework,thermodynamic theory(perturbed-chain statistical associating fluid theory)was used for data augmentation,and computational chemistry was applied for molecular descriptors'screening.The results showed that the developed machine-learning model can predict the API-polymer phase diagram accurately,broaden the solubility data of APIs in polymers,and reproduce the relationship between API solubility and the interaction mechanisms between API and polymer successfully,which provided efficient guidance for the development of pharmaceutical formulations.

Feature extraction for machine learning-based intrusion detection in IoT networks

A large number of network security breaches in IoT networks have demonstrated the unreliability of current Network Intrusion Detection Systems(NIDSs).Consequently,network interruptions and loss of sensitive data have occurred,which led to an active research area for improving NIDS technologies.In an analysis of related works,it was observed that most researchers aim to obtain better classification results by using a set of untried combinations of Feature Reduction(FR)and Machine Learning(ML)techniques on NIDS datasets.However,these datasets are different in feature sets,attack types,and network design.Therefore,this paper aims to discover whether these techniques can be generalised across various datasets.Six ML models are utilised:a Deep Feed Forward(DFF),Convolutional Neural Network(CNN),Recurrent Neural Network(RNN),Decision Tree(DT),Logistic Regression(LR),and Naive Bayes(NB).The accuracy of three Feature Extraction(FE)algorithms is detected;Principal Component Analysis(PCA),Auto-encoder(AE),and Linear Discriminant Analysis(LDA),are evaluated using three benchmark datasets:UNSW-NB15,ToN-IoT and CSE-CIC-IDS2018.Although PCA and AE algorithms have been widely used,the determination of their optimal number of extracted dimensions has been overlooked.The results indicate that no clear FE method or ML model can achieve the best scores for all datasets.The optimal number of extracted dimensions has been identified for each dataset,and LDA degrades the performance of the ML models on two datasets.The variance is used to analyse the extracted dimensions of LDA and PCA.Finally,this paper concludes that the choice of datasets significantly alters the performance of the applied techniques.We believe that a universal(benchmark)feature set is needed to facilitate further advancement and progress of research in this field.

Abnormal Action Detection Based on Parameter-Efficient Transfer Learning in Laboratory Scenarios

Laboratory safety is a critical area of broad societal concern,particularly in the detection of abnormal actions.To enhance the efficiency and accuracy of detecting such actions,this paper introduces a novel method called TubeRAPT(Tubelet Transformer based onAdapter and Prefix TrainingModule).Thismethod primarily comprises three key components:the TubeR network,an adaptive clustering attention mechanism,and a prefix training module.These components work in synergy to address the challenge of knowledge preservation in models pretrained on large datasets while maintaining training efficiency.The TubeR network serves as the backbone for spatio-temporal feature extraction,while the adaptive clustering attention mechanism refines the focus on relevant information.The prefix training module facilitates efficient fine-tuning and knowledge transfer.Experimental results demonstrate the effectiveness of TubeRAPT,achieving a 68.44%mean Average Precision(mAP)on the CLA(Crazy LabActivity)small-scale dataset,marking a significant improvement of 1.53%over the previous TubeR method.This research not only showcases the potential applications of TubeRAPT in the field of abnormal action detection but also offers innovative ideas and technical support for the future development of laboratory safety monitoring technologies.The proposed method has implications for improving safety management systems in various laboratory environments,potentially reducing accidents and enhancing overall workplace safety.

Improving Badminton Action Recognition Using Spatio-Temporal Analysis and a Weighted Ensemble Learning Model

Incredible progress has been made in human action recognition(HAR),significantly impacting computer vision applications in sports analytics.However,identifying dynamic and complex movements in sports like badminton remains challenging due to the need for precise recognition accuracy and better management of complex motion patterns.Deep learning techniques like convolutional neural networks(CNNs),long short-term memory(LSTM),and graph convolutional networks(GCNs)improve recognition in large datasets,while the traditional machine learning methods like SVM(support vector machines),RF(random forest),and LR(logistic regression),combined with handcrafted features and ensemble approaches,perform well but struggle with the complexity of fast-paced sports like badminton.We proposed an ensemble learning model combining support vector machines(SVM),logistic regression(LR),random forest(RF),and adaptive boosting(AdaBoost)for badminton action recognition.The data in this study consist of video recordings of badminton stroke techniques,which have been extracted into spatiotemporal data.The three-dimensional distance between each skeleton point and the right hip represents the spatial features.The temporal features are the results of Fast Dynamic Time Warping(FDTW)calculations applied to 15 frames of each video sequence.The weighted ensemble model employs soft voting classifiers from SVM,LR,RF,and AdaBoost to enhance the accuracy of badminton action recognition.The E2 ensemble model,which combines SVM,LR,and AdaBoost,achieves the highest accuracy of 95.38%.

Machine Learning Techniques Using Deep Instinctive Encoder-Based Feature Extraction for Optimized Breast Cancer Detection

Breast cancer(BC)is one of the leading causes of death among women worldwide,as it has emerged as the most commonly diagnosed malignancy in women.Early detection and effective treatment of BC can help save women’s lives.Developing an efficient technology-based detection system can lead to non-destructive and preliminary cancer detection techniques.This paper proposes a comprehensive framework that can effectively diagnose cancerous cells from benign cells using the Curated Breast Imaging Subset of the Digital Database for Screening Mammography(CBIS-DDSM)data set.The novelty of the proposed framework lies in the integration of various techniques,where the fusion of deep learning(DL),traditional machine learning(ML)techniques,and enhanced classification models have been deployed using the curated dataset.The analysis outcome proves that the proposed enhanced RF(ERF),enhanced DT(EDT)and enhanced LR(ELR)models for BC detection outperformed most of the existing models with impressive results.

Directly predicting N_(2) electroreduction reaction free energy using interpretable machine learning with non-DFT calculated features

Electrocatalytic nitrogen reduction to ammonia has garnered significant attention with the blooming of single-atom catalysts(SACs),showcasing their potential for sustainable and energy-efficient ammonia production.However,cost-effectively designing and screening efficient electrocatalysts remains a challenge.In this study,we have successfully established interpretable machine learning(ML)models to evaluate the catalytic activity of SACs by directly and accurately predicting reaction Gibbs free energy.Our models were trained using non-density functional theory(DFT)calculated features from a dataset comprising 90 graphene-supported SACs.Our results underscore the superior prediction accuracy of the gradient boosting regression(GBR)model for bothΔg(N_(2)→NNH)andΔG(NH_(2)→NH_(3)),boasting coefficient of determination(R^(2))score of 0.972 and 0.984,along with root mean square error(RMSE)of 0.051 and 0.085 eV,respectively.Moreover,feature importance analysis elucidates that the high accuracy of GBR model stems from its adept capture of characteristics pertinent to the active center and coordination environment,unveilling the significance of elementary descriptors,with the colvalent radius playing a dominant role.Additionally,Shapley additive explanations(SHAP)analysis provides global and local interpretation of the working mechanism of the GBR model.Our analysis identifies that a pyrrole-type coordination(flag=0),d-orbitals with a moderate occupation(N_(d)=5),and a moderate difference in covalent radius(r_(TM-ave)near 140 pm)are conducive to achieving high activity.Furthermore,we extend the prediction of activity to more catalysts without additional DFT calculations,validating the reliability of our feature engineering,model training,and design strategy.These findings not only highlight new opportunity for accelerating catalyst design using non-DFT calculated features,but also shed light on the working mechanism of"black box"ML model.Moreover,the model provides valuable guidance for catalytic material design in multiple proton-electron coupling reactions,particularly in driving sustainable CO_(2),O_(2),and N_(2) conversion.

ConvNeXt-UperNet-Based Deep Learning Model for Road Extraction from High-Resolution Remote Sensing Images

When existing deep learning models are used for road extraction tasks from high-resolution images,they are easily affected by noise factors such as tree and building occlusion and complex backgrounds,resulting in incomplete road extraction and low accuracy.We propose the introduction of spatial and channel attention modules to the convolutional neural network ConvNeXt.Then,ConvNeXt is used as the backbone network,which cooperates with the perceptual analysis network UPerNet,retains the detection head of the semantic segmentation,and builds a new model ConvNeXt-UPerNet to suppress noise interference.Training on the open-source DeepGlobe and CHN6-CUG datasets and introducing the DiceLoss on the basis of CrossEntropyLoss solves the problem of positive and negative sample imbalance.Experimental results show that the new network model can achieve the following performance on the DeepGlobe dataset:79.40%for precision(Pre),97.93% for accuracy(Acc),69.28% for intersection over union(IoU),and 83.56% for mean intersection over union(MIoU).On the CHN6-CUG dataset,the model achieves the respective values of 78.17%for Pre,97.63%for Acc,65.4% for IoU,and 81.46% for MIoU.Compared with other network models,the fused ConvNeXt-UPerNet model can extract road information better when faced with the influence of noise contained in high-resolution remote sensing images.It also achieves multiscale image feature information with unified perception,ultimately improving the generalization ability of deep learning technology in extracting complex roads from high-resolution remote sensing images.

Mangrove monitoring and extraction based on multi-source remote sensing data:a deep learning method based on SAR and optical image fusion

Mangroves are indispensable to coastlines,maintaining biodiversity,and mitigating climate change.Therefore,improving the accuracy of mangrove information identification is crucial for their ecological protection.Aiming at the limited morphological information of synthetic aperture radar(SAR)images,which is greatly interfered by noise,and the susceptibility of optical images to weather and lighting conditions,this paper proposes a pixel-level weighted fusion method for SAR and optical images.Image fusion enhanced the target features and made mangrove monitoring more comprehensive and accurate.To address the problem of high similarity between mangrove forests and other forests,this paper is based on the U-Net convolutional neural network,and an attention mechanism is added in the feature extraction stage to make the model pay more attention to the mangrove vegetation area in the image.In order to accelerate the convergence and normalize the input,batch normalization(BN)layer and Dropout layer are added after each convolutional layer.Since mangroves are a minority class in the image,an improved cross-entropy loss function is introduced in this paper to improve the model’s ability to recognize mangroves.The AttU-Net model for mangrove recognition in high similarity environments is thus constructed based on the fused images.Through comparison experiments,the overall accuracy of the improved U-Net model trained from the fused images to recognize the predicted regions is significantly improved.Based on the fused images,the recognition results of the AttU-Net model proposed in this paper are compared with its benchmark model,U-Net,and the Dense-Net,Res-Net,and Seg-Net methods.The AttU-Net model captured mangroves’complex structures and textural features in images more effectively.The average OA,F1-score,and Kappa coefficient in the four tested regions were 94.406%,90.006%,and 84.045%,which were significantly higher than several other methods.This method can provide some technical support for the monitoring and protection of mangrove ecosystems.

Intelligent Power Grid Load Transferring Based on Safe Action-Correction Reinforcement Learning

When a line failure occurs in a power grid, a load transfer is implemented to reconfigure the network by changingthe states of tie-switches and load demands. Computation speed is one of the major performance indicators inpower grid load transfer, as a fast load transfer model can greatly reduce the economic loss of post-fault powergrids. In this study, a reinforcement learning method is developed based on a deep deterministic policy gradient.The tedious training process of the reinforcement learning model can be conducted offline, so the model showssatisfactory performance in real-time operation, indicating that it is suitable for fast load transfer. Consideringthat the reinforcement learning model performs poorly in satisfying safety constraints, a safe action-correctionframework is proposed to modify the learning model. In the framework, the action of load shedding is correctedaccording to sensitivity analysis results under a small discrete increment so as to match the constraints of line flowlimits. The results of case studies indicate that the proposed method is practical for fast and safe power grid loadtransfer.

The relationship between attribute performance and customer satisfaction: an interpretable machine learning approach

Understanding the relationship between attribute performance(AP)and customer satisfaction(CS)is crucial for the hospitality industry.However,accurately modeling this relationship remains challenging.To address this issue,we propose an interpretable machine learning-based dynamic asymmetric analysis(IML-DAA)approach that leverages interpretable machine learning(IML)to improve traditional relationship analysis methods.The IML-DAA employs extreme gradient boosting(XGBoost)and SHapley Additive exPlanations(SHAP)to construct relationships and explain the significance of each attribute.Following this,an improved version of penalty-reward contrast analysis(PRCA)is used to classify attributes,whereas asymmetric impact-performance analysis(AIPA)is employed to determine the attribute improvement priority order.A total of 29,724 user ratings in New York City collected from TripAdvisor were investigated.The results suggest that IML-DAA can effectively capture non-linear relationships and that there is a dynamic asymmetric effect between AP and CS,as identified by the dynamic AIPA model.This study enhances our understanding of the relationship between AP and CS and contributes to the literature on the hotel service industry.

基于改进Q-Learning的移动机器人路径规划算法

随着移动机器人在生产生活中的深入应用,其路径规划能力也需要向快速性和环境适应性兼备发展。为解决现有移动机器人使用强化学习方法进行路径规划时存在的探索前期容易陷入局部最优、反复搜索同一区域,探索后期收敛率低、收敛速度慢的问题,本研究提出一种改进的Q-Learning算法。该算法改进Q矩阵赋值方法,使迭代前期探索过程具有指向性,并降低碰撞的情况;改进Q矩阵迭代方法,使Q矩阵更新具有前瞻性,避免在一个小区域中反复探索;改进随机探索策略,在迭代前期全面利用环境信息,后期向目标点靠近。在不同栅格地图仿真验证结果表明,本文算法在Q-Learning算法的基础上,通过上述改进降低探索过程中的路径长度、减少抖动并提高收敛的速度,具有更高的计算效率。

M-learning结合CBL在消化科规培教学中的探讨及应用

目的探究移动学习平台(M-learning,ML)结合案例教学(Case-based Learning,CBL)在消化科住院医师规范化培训(简称规培)教学中的应用效果。方法选取2021年1月—2023年1月于上海市徐汇区中心医院消化科参加规培学习的80名医师作为研究对象,将其按照随机数表法分为研究组和对照组,每组40名。对照组给予传统讲授式教学法,研究组给予M-learning结合CBL教学法,对比两组医师的理论考试成绩、实践技能考试成绩和学习满意度。结果研究组的理论成绩和实践技能考试成绩均高于对照组,差异具有统计学意义(P均<0.05);研究组的学习满意度明显高于对照组,差异具有统计学意义(P<0.05)。结论将Mlearning结合CBL教学法应用于消化科规培教学中,不仅能够提升医师的理论考试成绩和实践技能考试成绩,还能够有效提高医师学习满意度。

基于Q-Learning的航空器滑行路径规划研究

针对传统算法规划航空器滑行路径准确度低、不能根据整体场面运行情况进行路径规划的问题,提出一种基于Q-Learning的路径规划方法。通过对机场飞行区网络结构模型和强化学习的仿真环境分析,设置了状态空间和动作空间,并根据路径的合规性和合理性设定了奖励函数,将路径合理性评价值设置为滑行路径长度与飞行区平均滑行时间乘积的倒数。最后,分析了动作选择策略参数对路径规划模型的影响。结果表明,与A*算法和Floyd算法相比,基于Q-Learning的路径规划在滑行距离最短的同时,避开了相对繁忙的区域,路径合理性评价值高。

Machine learning applications in stroke medicine:advancements,challenges,and future prospectives

Stroke is a leading cause of disability and mortality worldwide,necessitating the development of advanced technologies to improve its diagnosis,treatment,and patient outcomes.In recent years,machine learning techniques have emerged as promising tools in stroke medicine,enabling efficient analysis of large-scale datasets and facilitating personalized and precision medicine approaches.This abstract provides a comprehensive overview of machine learning’s applications,challenges,and future directions in stroke medicine.Recently introduced machine learning algorithms have been extensively employed in all the fields of stroke medicine.Machine learning models have demonstrated remarkable accuracy in imaging analysis,diagnosing stroke subtypes,risk stratifications,guiding medical treatment,and predicting patient prognosis.Despite the tremendous potential of machine learning in stroke medicine,several challenges must be addressed.These include the need for standardized and interoperable data collection,robust model validation and generalization,and the ethical considerations surrounding privacy and bias.In addition,integrating machine learning models into clinical workflows and establishing regulatory frameworks are critical for ensuring their widespread adoption and impact in routine stroke care.Machine learning promises to revolutionize stroke medicine by enabling precise diagnosis,tailored treatment selection,and improved prognostication.Continued research and collaboration among clinicians,researchers,and technologists are essential for overcoming challenges and realizing the full potential of machine learning in stroke care,ultimately leading to enhanced patient outcomes and quality of life.This review aims to summarize all the current implications of machine learning in stroke diagnosis,treatment,and prognostic evaluation.At the same time,another purpose of this paper is to explore all the future perspectives these techniques can provide in combating this disabling disease.

改进Q-Learning的路径规划算法研究

针对Q-Learning算法学习效率低、收敛速度慢且在动态障碍物的环境下路径规划效果不佳的问题,本文提出一种改进Q-Learning的移动机器人路径规划算法.针对该问题,算法根据概率的突变性引入探索因子来平衡探索和利用以加快学习效率;通过在更新函数中设计深度学习因子以保证算法探索概率;融合遗传算法,避免陷入局部路径最优同时按阶段探索最优迭代步长次数,以减少动态地图探索重复率;最后提取输出的最优路径关键节点采用贝塞尔曲线进行平滑处理,进一步保证路径平滑度和可行性.实验通过栅格法构建地图,对比实验结果表明,改进后的算法效率相较于传统算法在迭代次数和路径上均有较大优化,且能够较好的实现动态地图下的路径规划,进一步验证所提方法的有效性和实用性.

基于Q-learning的自适应链路状态路由协议

针对大规模无人机自组网面临的任务需求多样性、电磁环境复杂性、节点高机动性等问题,充分考虑无人机节点高速移动的特点,基于无人机拓扑稳定度和链路通信容量指标设计了一种无人机多点中继(multi-point relay,MPR)选择方法;为了减少网络路由更新时间,增加无人机自组网路由策略的稳定性和可靠性,提出了一种基于Q-learning的自适应链路状态路由协议(Q-learning based adaptive link state routing,QALSR)。仿真结果表明,所提算法性能指标优于现有的主动路由协议。

Significant risk factors for intensive care unit-acquired weakness:A processing strategy based on repeated machine learning

BACKGROUND Intensive care unit-acquired weakness(ICU-AW)is a common complication that significantly impacts the patient's recovery process,even leading to adverse outcomes.Currently,there is a lack of effective preventive measures.AIM To identify significant risk factors for ICU-AW through iterative machine learning techniques and offer recommendations for its prevention and treatment.METHODS Patients were categorized into ICU-AW and non-ICU-AW groups on the 14th day post-ICU admission.Relevant data from the initial 14 d of ICU stay,such as age,comorbidities,sedative dosage,vasopressor dosage,duration of mechanical ventilation,length of ICU stay,and rehabilitation therapy,were gathered.The relationships between these variables and ICU-AW were examined.Utilizing iterative machine learning techniques,a multilayer perceptron neural network model was developed,and its predictive performance for ICU-AW was assessed using the receiver operating characteristic curve.RESULTS Within the ICU-AW group,age,duration of mechanical ventilation,lorazepam dosage,adrenaline dosage,and length of ICU stay were significantly higher than in the non-ICU-AW group.Additionally,sepsis,multiple organ dysfunction syndrome,hypoalbuminemia,acute heart failure,respiratory failure,acute kidney injury,anemia,stress-related gastrointestinal bleeding,shock,hypertension,coronary artery disease,malignant tumors,and rehabilitation therapy ratios were significantly higher in the ICU-AW group,demonstrating statistical significance.The most influential factors contributing to ICU-AW were identified as the length of ICU stay(100.0%)and the duration of mechanical ventilation(54.9%).The neural network model predicted ICU-AW with an area under the curve of 0.941,sensitivity of 92.2%,and specificity of 82.7%.CONCLUSION The main factors influencing ICU-AW are the length of ICU stay and the duration of mechanical ventilation.A primary preventive strategy,when feasible,involves minimizing both ICU stay and mechanical ventilation duration.

基于多步信息辅助的Q-learning路径规划算法

为提升静态环境下移动机器人路径规划能力,解决传统Q-learning算法在路径规划中收敛速度慢的问题,提出一种基于多步信息辅助机制的Q-learning改进算法。利用ε-greedy策略中贪婪动作的多步信息与历史最优路径长度更新资格迹,使有效的资格迹在算法迭代中持续发挥作用,用保存的多步信息解决可能落入的循环陷阱;使用局部多花朵的花授粉算法初始化Q值表,提升机器人前期搜索效率;基于机器人不同探索阶段的目的,结合迭代路径长度的标准差与机器人成功到达目标点的次数设计动作选择策略,以增强算法对环境信息探索与利用的平衡能力。实验结果表明:该算法具有较快的收敛速度,验证了算法的可行性与有效性。

Machine learning for predicting the outcome of terminal ballistics events

Machine learning(ML) is well suited for the prediction of high-complexity,high-dimensional problems such as those encountered in terminal ballistics.We evaluate the performance of four popular ML-based regression models,extreme gradient boosting(XGBoost),artificial neural network(ANN),support vector regression(SVR),and Gaussian process regression(GP),on two common terminal ballistics’ problems:(a)predicting the V50ballistic limit of monolithic metallic armour impacted by small and medium calibre projectiles and fragments,and(b) predicting the depth to which a projectile will penetrate a target of semi-infinite thickness.To achieve this we utilise two datasets,each consisting of approximately 1000samples,collated from public release sources.We demonstrate that all four model types provide similarly excellent agreement when interpolating within the training data and diverge when extrapolating outside this range.Although extrapolation is not advisable for ML-based regression models,for applications such as lethality/survivability analysis,such capability is required.To circumvent this,we implement expert knowledge and physics-based models via enforced monotonicity,as a Gaussian prior mean,and through a modified loss function.The physics-informed models demonstrate improved performance over both classical physics-based models and the basic ML regression models,providing an ability to accurately fit experimental data when it is available and then revert to the physics-based model when not.The resulting models demonstrate high levels of predictive accuracy over a very wide range of projectile types,target materials and thicknesses,and impact conditions significantly more diverse than that achievable from any existing analytical approach.Compared with numerical analysis tools such as finite element solvers the ML models run orders of magnitude faster.We provide some general guidelines throughout for the development,application,and reporting of ML models in terminal ballistics problems.

A credibility-aware swarm-federated deep learning framework in internet of vehicles

Although Federated Deep Learning(FDL)enables distributed machine learning in the Internet of Vehicles(IoV),it requires multiple clients to upload model parameters,thus still existing unavoidable communication overhead and data privacy risks.The recently proposed Swarm Learning(SL)provides a decentralized machine learning approach for unit edge computing and blockchain-based coordination.A Swarm-Federated Deep Learning framework in the IoV system(IoV-SFDL)that integrates SL into the FDL framework is proposed in this paper.The IoV-SFDL organizes vehicles to generate local SL models with adjacent vehicles based on the blockchain empowered SL,then aggregates the global FDL model among different SL groups with a credibility weights prediction algorithm.Extensive experimental results show that compared with the baseline frameworks,the proposed IoV-SFDL framework reduces the overhead of client-to-server communication by 16.72%,while the model performance improves by about 5.02%for the same training iterations.