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Abstract Deep learning (DL) models currently employed in materials research exhibit certain limitations in delivering meaningful information for interpreting predictions and comprehending the relationships between structure and material properties. To address these limitations, we propose an interpretable DL architecture that incorporates the attention mechanism to predict material properties and gain insights into their structure–property relationships. The proposed architecture is evaluated using two well-known datasets (the QM9 and the Materials Project datasets), and three in-house-developed computational materials datasets. Train–test–split validations confirm that the models derived using the proposed DL architecture exhibit strong predictive capabilities, which are comparable to those of current state-of-the-art models. Furthermore, comparative validations, based on first-principles calculations, indicate that the degree of attention of the atoms’ local structures to the representation of the material structure is critical when interpreting structure–property relationships with respect to physical properties. These properties encompass molecular orbital energies and the formation energies of crystals. The proposed architecture shows great potential in accelerating material design by predicting material properties and explicitly identifying crucial features within the corresponding structures.

Introduction Meta-analytical evidence confirms a range of interventions, including mindfulness, physical activity and sleep hygiene, can reduce psychological distress in university students. However, it is unclear which intervention is most effective. Artificial intelligence (AI)-driven adaptive trials may be an efficient method to determine what works best and for whom. The primary purpose of the study is to rank the effectiveness of mindfulness, physical activity, sleep hygiene and an active control on reducing distress, using a multiarm contextual bandit-based AI-adaptive trial method. Furthermore, the study will explore which interventions have the largest effect for students with different levels of baseline distress severity.Methods and analysis The Vibe Up study is a pragmatically oriented, decentralised AI-adaptive group sequential randomised controlled trial comparing the effectiveness of one of three brief, 2-week digital self-guided interventions (mindfulness, physical activity or sleep hygiene) or active control (ecological momentary assessment) in reducing self-reported psychological distress in Australian university students. The adaptive trial methodology involves up to 12 sequential mini-trials that allow for the optimisation of allocation ratios. The primary outcome is change in psychological distress (Depression, Anxiety and Stress Scale, 21-item version, DASS-21 total score) from preintervention to postintervention. Secondary outcomes include change in physical activity, sleep quality and mindfulness from preintervention to postintervention. Planned contrasts will compare the four groups (ie, the three intervention and control) using self-reported psychological distress at prespecified time points for interim analyses. The study aims to determine the best performing intervention, as well as ranking of other interventions.Ethics and dissemination Ethical approval was sought and obtained from the UNSW Sydney Human Research Ethics Committee (HREC A, HC200466). A trial protocol adhering to the requirements of the Guideline for Good Clinical Practice was prepared for and approved by the Sponsor, UNSW Sydney (Protocol number: HC200466_CTP).Trial registration number ACTRN12621001223820.

Abstract Background Technological advances in next-generation sequencing (NGS) and chromatographic assays [e.g., liquid chromatography mass spectrometry (LC-MS)] have made it possible to identify thousands of microbe and metabolite species, and to measure their relative abundance. In this paper, we propose a sparse neural encoder-decoder network to predict metabolite abundances from microbe abundances. Results Using paired data from a cohort of inflammatory bowel disease (IBD) patients, we show that our neural encoder-decoder model outperforms linear univariate and multivariate methods in terms of accuracy, sparsity, and stability. Importantly, we show that our neural encoder-decoder model is not simply a black box designed to maximize predictive accuracy. Rather, the network’s hidden layer (i.e., the latent space, comprised only of sparsely weighted microbe counts) actually captures key microbe-metabolite relationships that are themselves clinically meaningful. Although this hidden layer is learned without any knowledge of the patient’s diagnosis, we show that the learned latent features are structured in a way that predicts IBD and treatment status with high accuracy. Conclusions By imposing a non-negative weights constraint, the network becomes a directed graph where each downstream node is interpretable as the additive combination of the upstream nodes. Here, the middle layer comprises distinct microbe-metabolite axes that relate key microbial biomarkers with metabolite biomarkers. By pre-processing the microbiome and metabolome data using compositional data analysis methods, we ensure that our proposed multi-omics workflow will generalize to any pair of -omics data. To the best of our knowledge, this work is the first application of neural encoder-decoders for the interpretable integration of multi-omics biological data.

Abstract Background Breast cancer is a collection of multiple tissue pathologies, each with a distinct molecular signature that correlates with patient prognosis and response to therapy. Accurately differentiating between breast cancer sub-types is an important part of clinical decision-making. Although this problem has been addressed using machine learning methods in the past, there remains unexplained heterogeneity within the established sub-types that cannot be resolved by the commonly used classification algorithms. Methods In this paper, we propose a novel deep learning architecture, called DeepTRIAGE (Deep learning for the TRactable Individualised Analysis of Gene Expression), which uses an attention mechanism to obtain personalised biomarker scores that describe how important each gene is in predicting the cancer sub-type for each sample. We then perform a principal component analysis of these biomarker scores to visualise the sample heterogeneity, and use a linear model to test whether the major principal axes associate with known clinical phenotypes. Results Our model not only classifies cancer sub-types with good accuracy, but simultaneously assigns each patient their own set of interpretable and individualised biomarker scores. These personalised scores describe how important each feature is in the classification of any patient, and can be analysed post-hoc to generate new hypotheses about latent heterogeneity. Conclusions We apply the DeepTRIAGE framework to classify the gene expression signatures of luminal A and luminal B breast cancer sub-types, and illustrate its use for genes as well as the GO and KEGG gene sets. Using DeepTRIAGE, we calculate personalised biomarker scores that describe the most important features for classifying an individual patient as luminal A or luminal B. In doing so, DeepTRIAGE simultaneously reveals heterogeneity within the luminal A biomarker scores that significantly associate with tumour stage, placing all luminal samples along a continuum of severity.

Aim: To use available electronic administrative records to identify data reliability, predict discharge destination, and identify risk factors associated with specific outcomes following hospital admission with stroke, compared to stroke specific clinical factors, using machine learning techniques.Method: The study included 2,531 patients having at least one admission with a confirmed diagnosis of stroke, collected from a regional hospital in Australia within 2009–2013. Using machine learning (penalized regression with Lasso) techniques, patients having their index admission between June 2009 and July 2012 were used to derive predictive models, and patients having their index admission between July 2012 and June 2013 were used for validation. Three different stroke types [intracerebral hemorrhage (ICH), ischemic stroke, transient ischemic attack (TIA)] were considered and five different comparison outcome settings were considered. Our electronic administrative record based predictive model was compared with a predictive model composed of “baseline” clinical features, more specific for stroke, such as age, gender, smoking habits, co-morbidities (high cholesterol, hypertension, atrial fibrillation, and ischemic heart disease), types of imaging done (CT scan, MRI, etc.), and occurrence of in-hospital pneumonia. Risk factors associated with likelihood of negative outcomes were identified.Results: The data was highly reliable at predicting discharge to rehabilitation and all other outcomes vs. death for ICH (AUC 0.85 and 0.825, respectively), all discharge outcomes except home vs. rehabilitation for ischemic stroke, and discharge home vs. others and home vs. rehabilitation for TIA (AUC 0.948 and 0.873, respectively). Electronic health record data appeared to provide improved prediction of outcomes over stroke specific clinical factors from the machine learning models. Common risk factors associated with a negative impact on expected outcomes appeared clinically intuitive, and included older age groups, prior ventilatory support, urinary incontinence, need for imaging, and need for allied health input.Conclusion: Electronic administrative records from this cohort produced reliable outcome prediction and identified clinically appropriate factors negatively impacting most outcome variables following hospital admission with stroke. This presents a means of future identification of modifiable factors associated with patient discharge destination. This may potentially aid in patient selection for certain interventions and aid in better patient and clinician education regarding expected discharge outcomes.

A method has been developed to measure the similarity between materials, focusing on specific physical properties. The information obtained can be utilized to understand the underlying mechanisms and support the prediction of the physical properties of materials. The method consists of three steps: variable evaluation based on nonlinear regression, regression-based clustering, and similarity measurement with a committee machine constructed from the clustering results. Three data sets of well characterized crystalline materials represented by critical atomic predicting variables are used as test beds. Herein, the focus is on the formation energy, lattice parameter and Curie temperature of the examined materials. Based on the information obtained on the similarities between the materials, a hierarchical clustering technique is applied to learn the cluster structures of the materials that facilitate interpretation of the mechanism, and an improvement in the regression models is introduced to predict the physical properties of the materials. The experiments show that rational and meaningful group structures can be obtained and that the prediction accuracy of the materials' physical properties can be significantly increased, confirming the rationality of the proposed similarity measure.

This present work uses the phase-field modelings to investigate the influence of interfacial effects on damage and mechanical behavior, as well as the optimal distribution of the inclusion shape within brittle inclusion-matrix structures in various typical cases. These two constituent phases in the structures are assumed to be either isotropic or anisotropic. To achieve these goals, this work will: (i) use the phase-field modelings either considering or neglecting interfacial debonding, and the anisotropic phase-field modeling; (ii) determine and incorporate the strain tensor orthogonal decompositions into each specific phase-field modeling to enhance the accuracy and effectiveness of the simulation methods; (iii) combine the phase-field modelings with the BESO topology optimization algorithm to analyze the influence of interfacial effects on relationship curves and the optimal distribution of the inclusion shape. Through proposed numerical examples, it is demonstrated that the interfacial effects strongly influence crack paths, behavior curves, and optimal material distribution in structures. When considering interfacial effects, cracks are almost unable to penetrate into the inclusion phase. However, when neglecting interfacial effects, cracks propagate into the inclusion phase. This reason makes the structure more difficult to damage than when considering the interfacial effects, as evidenced by greater peak load values in behavior curves and greater total fracture resistance of the material. Especially in the example of inclusion phase optimization, the total fracture resistance value of the case neglecting interfacial effects is more than 107.9% greater than that considering interfacial effects.

Background: Preterm birth is a clinical event significant but difficult to predict. Biomarkers such as fetal fibronectin and cervical length are effective, but the often are used only for women with clinically suspected preterm risk. It is unknown whether routinely collected data can be used in early pregnancy to stratify preterm birth risk by identifying asymptomatic women. This paper tries to determine the value of the Victorian Perinatal Data Collection (VPDC) dataset in predicting preterm birth and screening for invasive tests. Methods: De-identified VPDC report data from 2009 to 2013 were extracted for patients from Barwon Health in Victoria. Logistic regression models with elastic-net regularization were fitted to predict 37-week preterm, with the VPDC antenatal variables as predictors. The models were also extended with two additional variables not routinely noted in the VPDC: previous preterm birth and partner smoking status, testing the hypothesis that these two factors add prediction accuracy. Prediction performance was evaluated using a number of metrics, including Brier scores, Nagelkerke’s R2, c statistic. Results: Although the predictive model utilising VPDC data had a low overall prediction performance, it had a reasonable discrimination (c statistic 0.646 [95% CI: 0.596–0.697] for 37-week preterm) and good calibration (goodness-of-fit p = 0.61). On a decision threshold of 0.2, a Positive Predictive Value (PPV) of 0.333 and a negative predictive value (NPV) of 0.941 were achieved. Data on previous preterm and partner smoking did not significantly improve prediction. Conclusions: For multiparous women, the routine data contains information comparable to some purposely-collected data for predicting preterm risk. But for nulliparous women, the routine data contains insufficient data related to antenatal complications.

Objectives The Health of the Nation Outcome Scales (HoNOS) are mandated outcome-measures in many mental-health jurisdictions. When HoNOS are used in different care settings, it is important to assess if setting specific bias exists. This article examines the consistency of HoNOS in a sample of psychiatric patients transitioned from acute inpatient care and community centres.Setting A regional mental health service with both acute and community facilities.Participants 111 psychiatric patients were transferred from inpatient care to community care from 2012 to 2014. Their HoNOS scores were extracted from a clinical database; Each inpatient-discharge assessment was followed by a community-intake assessment, with the median period between assessments being 4 days (range 0–14). Assessor experience and professional background were recorded.Primary and secondary outcome measures The difference of HoNOS at inpatient-discharge and community-intake were assessed with Pearson correlation, Cohen's κ and effect size.Results Inpatient-discharge HoNOS was on average lower than community-intake HoNOS. The average HoNOS was 8.05 at discharge (median 7, range 1–22), and 12.16 at intake (median 12, range 1–25), an average increase of 4.11 (SD 6.97). Pearson correlation between two total scores was 0.073 (95% CI −0.095 to 0.238) and Cohen's κ was 0.02 (95% CI −0.02 to 0.06). Differences did not appear to depend on assessor experience or professional background.Conclusions Systematic change in the HoNOS occurs at inpatient-to-community transition. Some caution should be exercised in making direct comparisons between inpatient HoNOS and community HoNOS scores.

For years, we have relied on population surveys to keep track of regional public health statistics, including the prevalence of non-communicable diseases. Because of the cost and limitations of such surveys, we often do not have the up-to-date data on health outcomes of a region. In this paper, we examined the feasibility of inferring regional health outcomes from socio-demographic data that are widely available and timely updated through national censuses and community surveys. Using data for 50 American states (excluding Washington DC) from 2007 to 2012, we constructed a machine-learning model to predict the prevalence of six non-communicable disease (NCD) outcomes (four NCDs and two major clinical risk factors), based on population socio-demographic characteristics from the American Community Survey. We found that regional prevalence estimates for non-communicable diseases can be reasonably predicted. The predictions were highly correlated with the observed data, in both the states included in the derivation model (median correlation 0.88) and those excluded from the development for use as a completely separated validation sample (median correlation 0.85), demonstrating that the model had sufficient external validity to make good predictions, based on demographics alone, for areas not included in the model development. This highlights both the utility of this sophisticated approach to model development, and the vital importance of simple socio-demographic characteristics as both indicators and determinants of chronic disease.

Mục đích của nghiên cứu là tìm ra nồng độ chất điều hòa sinh trưởng và than hoạt tính thích hợp cho việc nhân chồi và tạo rễ cho dòng dưa hấu tam bội Tri P1. Thí nghiệm được bố trí theo thể thức hoàn toàn ngẫu nhiên với 5 lần lặp lại, mỗi lần lặp lại 4 mẫu. Kết quả thí nghiệm cho thấy môi trường MS chỉ bổ sung nồng độ BA 1,0 mg/L cho hiệu quả tái sinh chồi dưa hấu tam bội Tri P1 cao nhất sau 3 tuần nuôi cấy. Môi trường thích hợp cho việc nhân chồi dưa hấu tam bội là môi trường MS bổ sung BA nồng độ 1,0 mg/L cho số chồi khỏe, hạn chế bị thủy tinh thể. Đồng thời, nồng độ BA 1,0 mg/L cùng than hoạt tính 2,0 g/L cho số lá, chiều cao cây tốt sau 3 tuần nuôi cấy. Số rễ, chiều dài rễ cũng như số lá và chiều cao cây dưa hấu tam bội tốt nhất được ghi nhận ở môi trường bổ sung IBA 0,5 mg/L và than hoạt tính 2,0 g/L.