SGAE-MDA: Exploring the MiRNA-disease associations in herbal medicines based on semi-supervised graph autoencoder.

Research indicates that miRNAs present in herbal medicines are crucial for identifying disease markers, advancing gene therapy, facilitating drug delivery, and so on. These miRNAs maintain stability in the extracellular environment, making them viable tools for disease diagnosis. They can withstand the digestive processes in the gastrointestinal tract, positioning them as potential carriers for specific oral drug delivery. By engineering plants to generate effective, non-toxic miRNA interference sequences, it's possible to broaden their applicability, including the treatment of diseases such as hepatitis C. Consequently, delving into the miRNA-disease associations (MDAs) within herbal medicines holds immense promise for diagnosing and addressing miRNA-related diseases. In our research, we propose the SGAE-MDA model, which harnesses the strengths of a graph autoencoder (GAE) combined with a semi-supervised approach to uncover potential MDAs in herbal medicines more effectively. Leveraging the GAE framework, the SGAE-MDA model exactly integrates the inherent feature vectors of miRNAs and disease nodes with the regulatory data in the miRNA-disease network. Additionally, the proposed semi-supervised learning approach randomly hides the partial structure of the miRNA-disease network, subsequently reconstructing them within the GAE framework. This technique effectively minimizes network noise interference. Through comparison against other leading deep learning models, the results consistently highlighted the superior performance of the proposed SGAE-MDA model. Our code and dataset can be available at: https://github.com/22n9n23/SGAE-MDA.

Multi-layered maps of neuropil with segmentation-guided contrastive learning.

Maps of the nervous system that identify individual cells along with their type, subcellular components and connectivity have the potential to elucidate fundamental organizational principles of neural circuits. Nanometer-resolution imaging of brain tissue provides the necessary raw data, but inferring cellular and subcellular annotation layers is challenging. We present segmentation-guided contrastive learning of representations (SegCLR), a self-supervised machine learning technique that produces representations of cells directly from 3D imagery and segmentations. When applied to volumes of human and mouse cortex, SegCLR enables accurate classification of cellular subcompartments and achieves performance equivalent to a supervised approach while requiring 400-fold fewer labeled examples. SegCLR also enables inference of cell types from fragments as small as 10 µm, which enhances the utility of volumes in which many neurites are truncated at boundaries. Finally, SegCLR enables exploration of layer 5 pyramidal cell subtypes and automated large-scale analysis of synaptic partners in mouse visual cortex.

Supervised Learning of Physical Activity Features From Functional Accelerometer Data.

OBJECTIVE: We propose a new health informatics framework to analyze physical activity (PA) from accelerometer devices. Accelerometry data enables scientists to extract personal digital features useful for precision health decision making. Existing methods in accelerometry data analysis typically begin with discretizing summary counts by certain fixed cutoffs into activity categories. One well-known limitation is that the chosen cutoffs are often validated under restricted settings, and cannot be generalizable across populations, devices, or studies. METHODS: We develop a data-driven approach to overcome this bottleneck in PA data analysis, in which we holistically summarize a subject's activity profile using Occupation-Time curves (OTCs), which describe the percentage of time spent at or above a continuum of activity count levels. We develop multi-step adaptive learning algorithms to perform supervised learning via a scalar-on-function model that involves OTC as the functional predictor of interest as well as other scalar covariates. Our learning analytic first incorporates a hybrid approach of fused lasso for clustering and Hidden Markov Model for changepoint detection, then executes refinement procedures to determine activity windows of interest. RESULTS: We evaluate and illustrate the performance of the proposed learning analytic through simulation experiments and real-world data analyses to assess the influence of PA on biological aging. Our findings indicate a different directional relationship between biological age and PA depending on the specific outcome of interest. SIGNIFICANCE: Our bioinformatics methodology involves the biomedical outcome of interest to detect different critical points, and is thus adaptive to the specific data, study population, and health outcome under investigation.

Online semi-supervised learning for motor imagery EEG classification.

OBJECTIVE: Time-consuming data labeling in brain-computer interfaces (BCIs) raises many problems such as mental fatigue and is one key factor that hinders the real-world adoption of motor imagery (MI)-based BCIs. An alternative approach is to integrate readily available, as well as informative, unlabeled data online, whereas this approach is less investigated. APPROACH: We proposed an online semi-supervised learning scheme to improve the classification performance of MI-based BCI. This scheme uses regularized weighted online sequential extreme learning machine (RWOS-ELM) as the base classifier and updates its model parameters with incoming balanced data chunk-by-chunk. In the initial stage, we designed a technique that combines the synthetic minority oversampling with the edited nearest neighbor rule for data augmentation to construct more discriminative initial classifiers. When used online, the incoming chunk of data is first pseudo-labeled by RWOS-ELM as well as an auxiliary classifier, and then balanced again by the above-mentioned technique. Initial classifiers are further updated based on these class-balanced data. MAIN RESULTS: Offline experimental results on two publicly available MI datasets demonstrate the superiority of the proposed scheme over its counterparts. Further online experiments on six subjects show that their BCI performance gradually improved by learning from incoming unlabeled data. SIGNIFICANCE: Our proposed online semi-supervised learning scheme has higher computation and memory usage efficiency, which is promising for online MI-based BCIs, especially in the case of insufficient labeled training data.

Airborne pollen grain detection from partially labelled data utilising semi-supervised learning.

Airborne pollen monitoring has been conducted for more than a century now, as knowledge of the quantity and periodicity of airborne pollen has diverse use cases, like reconstructing historic climates and tracking current climate change, forensic applications, and up to warning those affected by pollen-induced respiratory allergies. Hence, related work on automation of pollen classification already exists. In contrast, detection of pollen is still conducted manually, and it is the gold standard for accuracy. So, here we used a new-generation, automated, near-real-time pollen monitoring sampler, the BAA500, and we used data consisting of both raw and synthesised microscope images. Apart from the automatically generated, commercially-labelled data of all pollen taxa, we additionally used manual corrections to the pollen taxa, as well as a manually created test set of bounding boxes and pollen taxa, so as to more accurately evaluate the real-life performance. For the pollen detection, we employed two-stage deep neural network object detectors. We explored a semi-supervised training scheme to remedy the partial labelling. Using a teacher-student approach, the model can add pseudo-labels to complete the labelling during training. To evaluate the performance of our deep learning algorithms and to compare them to the commercial algorithm of the BAA500, we created a manual test set, in which an expert aerobiologist corrected automatically annotated labels. For the novel manual test set, both the supervised and semi-supervised approaches clearly outperform the commercial algorithm with an F1 score of up to 76.9 % compared to 61.3 %. On an automatically created and partially labelled test dataset, we obtain a maximum mAP of 92.7 %. Additional experiments on raw microscope images show comparable performance for the best models, which potentially justifies reducing the complexity of the image generation process. Our results bring automatic pollen monitoring a step forward, as they close the gap in pollen detection performance between manual and automated procedure.

TCMFP: a novel herbal formula prediction method based on network target's score integrated with semi-supervised learning genetic algorithms.

Traditional Chinese medicine (TCM) has accumulated thousands years of knowledge in herbal therapy, but the use of herbal formulas is still characterized by reliance on personal experience. Due to the complex mechanism of herbal actions, it is challenging to discover effective herbal formulas for diseases by integrating the traditional experiences and modern pharmacological mechanisms of multi-target interactions. In this study, we propose a herbal formula prediction approach (TCMFP) combined therapy experience of TCM, artificial intelligence and network science algorithms to screen optimal herbal formula for diseases efficiently, which integrates a herb score (Hscore) based on the importance of network targets, a pair score (Pscore) based on empirical learning and herbal formula predictive score (FmapScore) based on intelligent optimization and genetic algorithm. The validity of Hscore, Pscore and FmapScore was verified by functional similarity and network topological evaluation. Moreover, TCMFP was used successfully to generate herbal formulae for three diseases, i.e. the Alzheimer's disease, asthma and atherosclerosis. Functional enrichment and network analysis indicates the efficacy of targets for the predicted optimal herbal formula. The proposed TCMFP may provides a new strategy for the optimization of herbal formula, TCM herbs therapy and drug development.

Electrochemical investigation of edible oils: Experimentation, electrical signatures, and a supervised learning-case study of adulterated peanut oils.

Traditional approaches to characterize edible oils such as chemical, chromatographic and light absorption techniques are laborious, expensive, and bulky to implement. This paper presents the electrochemical impedance spectroscopy of 13 types of edible oils, a rapid robust approach to characterizing the electrical behavior of oils without sample preparation. This is achieved through probing the oils via oscillating electric fields to capture oil-specific electrical behaviors. The principal component analysis discriminates the oil types well and establishes repetitive behavioral trends, perceived as electrical signatures. This data is applied in a case study of adulterated peanut oils to quantify adulteration via supervised machine learning with batch-wise leave-one-out implementation. The mean absolute errors and R2 values measure 2.18-3.27 and 0.975-0.991 respectively across 4 test batches. This work provides an exemplar for the electrochemical study of edible oils, with potential for portable proof-of-value device configurations for rapid in situ analysis of edible oils and adulterated oils.

Simultaneous multiple-stimulus auditory brain-computer interface with semi-supervised learning and prior probability distribution tuning.

Objective.Auditory brain-computer interfaces (BCIs) enable users to select commands based on the brain activity elicited by auditory stimuli. However, existing auditory BCI paradigms cannot increase the number of available commands without decreasing the selection speed, because each stimulus needs to be presented independently and sequentially under the standard oddball paradigm. To solve this problem, we propose a double-stimulus paradigm that simultaneously presents multiple auditory stimuli.Approach.For addition to an existing auditory BCI paradigm, the best discriminable sound was chosen following a subjective assessment. The new sound was located on the right-hand side and presented simultaneously with an existing sound from the left-hand side. A total of six sounds were used for implementing the auditory BCI with a 6 × 6 letter matrix. We employ semi-supervised learning (SSL) and prior probability distribution tuning to improve the accuracy of the paradigm. The SSL method involved updating of the classifier weights, and their prior probability distributions were adjusted using the following three types of distributions: uniform, empirical, and extended empirical (e-empirical). The performance was evaluated based on the BCI accuracy and information transfer rate (ITR).Main results.The double-stimulus paradigm resulted in a BCI accuracy of 67.89 ± 11.46% and an ITR of 2.67 ± 1.09 bits min-1, in the absence of SSL and with uniform distribution. The proposed combination of SSL with e-empirical distribution improved the BCI accuracy and ITR to 74.59 ± 12.12% and 3.37 ± 1.27 bits min-1, respectively. The event-related potential analysis revealed that contralateral and right-hemispheric dominances contributed to the BCI performance improvement.Significance.Our study demonstrated that a BCI based on multiple simultaneous auditory stimuli, incorporating SSL and e-empirical prior distribution, can increase the number of commands without sacrificing typing speed beyond the acceptable level of accuracy.

A Combined Semi-Supervised Deep Learning Method for Oil Leak Detection in Pipelines Using IIoT at the Edge.

Pipelines are integral components for storing and transporting liquid and gaseous petroleum products. Despite being durable structures, ruptures can still occur, resulting not only in financial losses and energy waste but, most importantly, in immeasurable environmental disasters and possibly in human casualties. The objective of the ESTHISIS project is the development of a low-cost and efficient wireless sensor system for the instantaneous detection of leaks in metallic pipeline networks transporting liquid and gaseous petroleum products in a noisy industrial environment. The implemented methodology is based on processing the spectrum of vibration signals appearing in the pipeline walls due to a leakage effect and aims to minimize interference in the piping system. It is intended to use low frequencies to detect and characterize leakage to increase the range of sensors and thus reduce cost. In the current work, the smart sensor system developed for signal acquisition and data analysis is briefly described. For this matter, two leakage detection methodologies are implemented. A 2D-Convolutional Neural Network (CNN) model undertakes supervised classification in spectrograms extracted by the signals acquired by the accelerometers mounted on the pipeline wall. This approach allows us to supplant large-signal datasets with a more memory-efficient alternative to storing static images. Second, Long Short-Term Memory Autoencoders (LSTM AE) are employed, receiving signals from the accelerometers, and providing an unsupervised leakage detection solution.

NAS-SGAN: A Semi-Supervised Generative Adversarial Network Model for Atypia Scoring of Breast Cancer Histopathological Images.

Nuclear atypia scoring (NAS), forms a significant factor in determining individualized treatment plans and also for the prognosis of the disease. Automation of cancer grading using quantitative image-based analysis of histopathological images can circumvent the shortcomings of the prevailing manual grading and can assist the pathologists in cancer diagnosis. However, developing such a robust classifier model require sufficient amount of annotated data, while the labeled histopathological images are scarce and expensive to procure as annotation forms a time-consuming and laborious task. Hence, a semi-supervised learning framework combined with the deep neural network based generative adversarial training, that can improve the performance of the classification model with limited annotated data, is proposed in this paper. The proposed NAS-SGAN model consists of discriminator and generator models that are trained in an adversarial manner using both labeled and unlabeled samples. The discriminator model is designed as an unsupervised model stacked over the supervised model sharing the model parameters and learns the data distribution by extracting the discriminative features. The generator model is trained over a stable feature matching objective function following a composite GAN architecture, and its for the first time the semi-supervised GAN model is explored for the grading of breast cancer. Experimental analysis shows that the proposed model could better discriminate different cancer grades thereby improving the robustness and accuracy of the system, even with limited amount of labeled samples.

Applied Research on the Combination of Weighted Network and Supervised Learning in Acupoints Compatibility.

To enhance the depth of excavation and promote the intelligence of acupoint compatibility, a method of constructing weighted network, which combines the attributes of acupoints and supervised learning, is proposed for link prediction. Medical cases of cervical spondylosis with acupuncture treatment are standardized, and a weighted network is constructed according to acupoint attributes. Multiple similarity features are extracted from the network and input into a supervised learning model for prediction. And, the performance of the algorithm is evaluated through evaluation indicators. The experiment finally screened 67 eligible medical cases, and the network model involved 141 acupoint nodes with 1048 edge. Except for the Preferential Attachment similarity index and the Decision Tree model, all other similarity indexes performed well in the model, among which the combination of PI index and Multilayer Perception model had the best prediction effect with an AUC value of 0.9351, confirming the feasibility of weighted networks combined with supervised learning for link prediction, also as a strong support for clinical point selection.

Support Vector Machine as a Supervised Learning for the Prioritization of Novel Potential SARS-CoV-2 Main Protease Inhibitors.

In the last year, the COVID-19 pandemic has highly affected the lifestyle of the world population, encouraging the scientific community towards a great effort on studying the infection molecular mechanisms. Several vaccine formulations are nowadays available and helping to reach immunity. Nevertheless, there is a growing interest towards the development of novel anti-covid drugs. In this scenario, the main protease (Mpro) represents an appealing target, being the enzyme responsible for the cleavage of polypeptides during the viral genome transcription. With the aim of sharing new insights for the design of novel Mpro inhibitors, our research group developed a machine learning approach using the support vector machine (SVM) classification. Starting from a dataset of two million commercially available compounds, the model was able to classify two hundred novel chemo-types as potentially active against the viral protease. The compounds labelled as actives by SVM were next evaluated through consensus docking studies on two PDB structures and their binding mode was compared to well-known protease inhibitors. The best five compounds selected by consensus docking were then submitted to molecular dynamics to deepen binding interactions stability. Of note, the compounds selected via SVM retrieved all the most important interactions known in the literature.

Advances in Predictions of Oral Bioavailability of Candidate Drugs in Man with New Machine Learning Methodology.

Oral bioavailability (F) is an essential determinant for the systemic exposure and dosing regimens of drug candidates. F is determined by numerous processes, and computational predictions of human estimates have so far shown limited results. We describe a new methodology where F in humans is predicted directly from chemical structure using an integrated strategy combining 9 machine learning models, 3 sets of structural alerts, and 2 physiologically-based pharmacokinetic models. We evaluate the model on a benchmark dataset consisting of 184 compounds, obtaining a predictive accuracy (Q2) of 0.50, which is successful according to a pharmaceutical industry proposal. Twenty-seven compounds were found (beforehand) to be outside the main applicability domain for the model. We compare our results with interspecies correlations (rat, mouse and dog vs. human) using the same dataset, where animal vs. human-correlations (R2) were found to be 0.21 to 0.40 and maximum prediction errors were smaller than maximum interspecies differences. We conclude that our method has sufficient predictive accuracy to be practically useful with applications in human exposure and dose predictions, compound optimization and decision making, with potential to rationalize drug discovery and development and decrease failures and overexposures in early clinical trials with candidate drugs.

Neural endophenotypes and predictors of laryngeal dystonia penetrance and manifestation.

Focal dystonias are the most common forms of isolated dystonia; however, the etiopathophysiological signatures of disorder penetrance and clinical manifestation remain unclear. Using an imaging genetics approach, we investigated functional and structural representations of neural endophenotypes underlying the penetrance and manifestation of laryngeal dystonia in families, including 21 probands and 21 unaffected relatives, compared to 32 unrelated healthy controls. We further used a supervised machine-learning algorithm to predict the risk for dystonia development in susceptible individuals based on neural features of identified endophenotypes. We found that abnormalities in prefrontal-parietal cortex, thalamus, and caudate nucleus were commonly shared between patients and their unaffected relatives, representing an intermediate endophenotype of laryngeal dystonia. Machine learning classified 95.2% of unaffected relatives as patients rather than healthy controls, substantiating that these neural alterations represent the endophenotypic marker of dystonia penetrance, independent of its symptomatology. Additional abnormalities in premotor-parietal-temporal cortical regions, caudate nucleus, and cerebellum were present only in patients but not their unaffected relatives, likely representing a secondary endophenotype of dystonia manifestation. Based on alterations in the parietal cortex and caudate nucleus, the machine learning categorized 28.6% of unaffected relative as patients, indicating their increased lifetime risk for developing clinical manifestation of dystonia. The identified endophenotypic neural markers may be implemented for screening of at-risk individuals for dystonia development, selection of families for genetic studies of novel variants based on their risk for disease penetrance, or stratification of patients who would respond differently to a particular treatment in clinical trials.

Supervised Machine Learning Algorithms for Bioelectromagnetics: Prediction Models and Feature Selection Techniques Using Data from Weak Radiofrequency Radiation Effect on Human and Animals Cells.

The emergence of new technologies to incorporate and analyze data with high-performance computing has expanded our capability to accurately predict any incident. Supervised Machine learning (ML) can be utilized for a fast and consistent prediction, and to obtain the underlying pattern of the data better. We develop a prediction strategy, for the first time, using supervised ML to observe the possible impact of weak radiofrequency electromagnetic field (RF-EMF) on human and animal cells without performing in-vitro laboratory experiments. We extracted laboratory experimental data from 300 peer-reviewed scientific publications (1990-2015) describing 1127 experimental case studies of human and animal cells response to RF-EMF. We used domain knowledge, Principal Component Analysis (PCA), and the Chi-squared feature selection techniques to select six optimal features for computation and cost-efficiency. We then develop grouping or clustering strategies to allocate these selected features into five different laboratory experiment scenarios. The dataset has been tested with ten different classifiers, and the outputs are estimated using the k-fold cross-validation method. The assessment of a classifier's prediction performance is critical for assessing its suitability. Hence, a detailed comparison of the percentage of the model accuracy (PCC), Root Mean Squared Error (RMSE), precision, sensitivity (recall), 1 - specificity, Area under the ROC Curve (AUC), and precision-recall (PRC Area) for each classification method were observed. Our findings suggest that the Random Forest algorithm exceeds in all groups in terms of all performance measures and shows AUC = 0.903 where k-fold = 60. A robust correlation was observed in the specific absorption rate (SAR) with frequency and cumulative effect or exposure time with SAR×time (impact of accumulated SAR within the exposure time) of RF-EMF. In contrast, the relationship between frequency and exposure time was not significant. In future, with more experimental data, the sample size can be increased, leading to more accurate work.

A semi-supervised approach for extracting TCM clinical terms based on feature words.

BACKGROUND: A semi-supervised model is proposed for extracting clinical terms of Traditional Chinese Medicine using feature words. METHODS: The extraction model is based on BiLSTM-CRF and combined with semi-supervised learning and feature word set, which reduces the cost of manual annotation and leverage extraction results. RESULTS: Experiment results show that the proposed model improves the extraction of five types of TCM clinical terms, including traditional Chinese medicine, symptoms, patterns, diseases and formulas. The best F1-value of the experiment reaches 78.70% on the test dataset. CONCLUSIONS: This method can reduce the cost of manual labeling and improve the result in the NER research of TCM clinical terms.

Exploring supervised machine learning approaches to predicting Veterans Health Administration chiropractic service utilization.

BACKGROUND: Chronic spinal pain conditions affect millions of US adults and carry a high healthcare cost burden, both direct and indirect. Conservative interventions for spinal pain conditions, including chiropractic care, have been associated with lower healthcare costs and improvements in pain status in different clinical populations, including veterans. Little is currently known about predicting healthcare service utilization in the domain of conservative interventions for spinal pain conditions, including the frequency of use of chiropractic services. The purpose of this retrospective cohort study was to explore the use of supervised machine learning approaches to predicting one-year chiropractic service utilization by veterans receiving VA chiropractic care. METHODS: We included 19,946 veterans who entered the Musculoskeletal Diagnosis Cohort between October 1, 2003 and September 30, 2013 and utilized VA chiropractic services within one year of cohort entry. The primary outcome was one-year chiropractic service utilization following index chiropractic visit, split into quartiles represented by the following classes: 1 visit, 2 to 3 visits, 4 to 6 visits, and 7 or greater visits. We compared the performance of four multiclass classification algorithms (gradient boosted classifier, stochastic gradient descent classifier, support vector classifier, and artificial neural network) in predicting visit quartile using 158 sociodemographic and clinical features. RESULTS: The selected algorithms demonstrated poor prediction capabilities. Subset accuracy was 42.1% for the gradient boosted classifier, 38.6% for the stochastic gradient descent classifier, 41.4% for the support vector classifier, and 40.3% for the artificial neural network. The micro-averaged area under the precision-recall curve for each one-versus-rest classifier was 0.43 for the gradient boosted classifier, 0.38 for the stochastic gradient descent classifier, 0.43 for the support vector classifier, and 0.42 for the artificial neural network. Performance of each model yielded only a small positive shift in prediction probability (approximately 15%) compared to naïve classification. CONCLUSIONS: Using supervised machine learning to predict chiropractic service utilization remains challenging, with only a small shift in predictive probability over naïve classification and limited clinical utility. Future work should examine mechanisms to improve model performance.

Multi-class motor imagery EEG classification using collaborative representation-based semi-supervised extreme learning machine.

Both labeled and unlabeled data have been widely used in electroencephalographic (EEG)-based brain-computer interface (BCI). However, labeled EEG samples are generally scarce and expensive to collect, while unlabeled samples are considered to be abundant in real applications. Although the semi-supervised learning (SSL) allows us to utilize both labeled and unlabeled data to improve the classification performance as against supervised algorithms, it has been reported that unlabeled data occasionally undermine the performance of SSL in some cases. To overcome this challenge, we propose a collaborative representation-based semi-supervised extreme learning machine (CR-SSELM) algorithm to evaluate the risk of unlabeled samples by a new safety-control mechanism. Specifically, the ELM model is firstly used to predict unlabeled samples and then the collaborative representation (CR) approach is employed to reconstruct the unlabeled samples according to the obtained prediction results, from which the risk degree of unlabeled sample is defined. A risk-based regularization term is then constructed accordingly and embedded into the objective function of the SS-ELM. Experiments conducted on benchmark and EEG datasets demonstrate that the proposed method outperforms the ELM and SS-ELM algorithm. Moreover, the proposed CR-SSELM even offers the best performance while SS-ELM yields worse performance compared with its supervised counterpart (ELM). Graphical abstract This paper proposes a collaborative representation-based semi-supervised extreme learning machine (CR-SSELM) algorithm to evaluate the risk of unlabeled samples by a new safety-control mechanism. It is aim to solve the safety problem of SS-ELM method that SS-ELM yields worse performance than ELM. With the help of safety mechanism, the performance of our method is still better than supervised ELM method.

Strain Curve Classification Using Supervised Machine Learning Algorithm with Physiologic Constraints.

Speckle tracking echocardiography (STE) enables quantification of myocardial deformation by a generation of spatiotemporal strain curves or time-strain curves (TSCs). Currently, only assessment of peak global longitudinal strain is employed in clinical practice because of the uncertainty in the accuracy of STE. We describe a supervised machine learning, physiologically constrained, fully automatic algorithm, trained with labeled data, for classification of TSCs into physiologic or artifactual classes. The data set of 415 healthy patients, with three cine loops per patient, corresponding to the three standard 2-D longitudinal views, was processed using a previously published, in-house STE software termed K-SAD. We report an accuracy of 86.4% for classifying TSCs as physiologic, artifactual and undetermined curves. The positive predictive value for a physiologic strain curve is 89%. This is as a necessary step for a similar separation of pathologic conditions, to allow full utilization of the temporal information concealed in layer-specific segmental TSCs.

Experimental Data Based Machine Learning Classification Models with Predictive Ability to Select in Vitro Active Antiviral and Non-Toxic Essential Oils.

In the last decade essential oils have attracted scientists with a constant increase rate of more than 7% as witnessed by almost 5000 articles. Among the prominent studies essential oils are investigated as antibacterial agents alone or in combination with known drugs. Minor studies involved essential oil inspection as potential anticancer and antiviral natural remedies. In line with the authors previous reports the investigation of an in-house library of extracted essential oils as a potential blocker of HSV-1 infection is reported herein. A subset of essential oils was experimentally tested in an in vitro model of HSV-1 infection and the determined IC50s and CC50s values were used in conjunction with the results obtained by gas-chromatography/mass spectrometry chemical analysis to derive machine learning based classification models trained with the partial least square discriminant analysis algorithm. The internally validated models were thus applied on untested essential oils to assess their effective predictive ability in selecting both active and low toxic samples. Five essential oils were selected among a list of 52 and readily assayed for IC50 and CC50 determination. Interestingly, four out of the five selected samples, compared with the potencies of the training set, returned to be highly active and endowed with low toxicity. In particular, sample CJM1 from Calaminta nepeta was the most potent tested essential oil with the highest selectivity index (IC50 = 0.063 mg/mL, SI > 47.5). In conclusion, it was herein demonstrated how multidisciplinary applications involving machine learning could represent a valuable tool in predicting the bioactivity of complex mixtures and in the near future to enable the design of blended essential oil possibly endowed with higher potency and lower toxicity.