BackgroundAs more and more researchers are turning to big data for new opportunities of biomedical discoveries, machine learning models, as the backbone of big data analysis, are mentioned more often in biomedical journals. However, owing to the inherent complexity of machine learning methods, they are prone to misuse. Because of the flexibility in specifying machine learning models, the results are often insufficiently reported in research articles, hindering reliable assessment of model validity and consistent interpretation of model outputs.ObjectiveTo attain a set of guidelines on the use of machine learning predictive models within clinical settings to make sure the models are correctly applied and sufficiently reported so that true discoveries can be distinguished from random coincidence.MethodsA multidisciplinary panel of machine learning experts, clinicians, and traditional statisticians were interviewed, using an iterative process in accordance with the Delphi method.ResultsThe process produced a set of guidelines that consists of (1) a list of reporting items to be included in a research article and (2) a set of practical sequential steps for developing predictive models.ConclusionsA set of guidelines was generated to enable correct application of machine learning models and consistent reporting of model specifications and results in biomedical research. We believe that such guidelines will accelerate the adoption of big data analysis, particularly with machine learning methods, in the biomedical research community.

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Feature engineering remains a major bottleneck when creating predictive systems from electronic medical records. At present, an important missing element is detecting predictive regular clinical motifs from irregular episodic records. We present Deepr (short for Deep record), a new end-to-end deep learning system that learns to extract features from medical records and predicts future risk automatically. Deepr transforms a record into a sequence of discrete elements separated by coded time gaps and hospital transfers. On top of the sequence is a convolutional neural net that detects and combines predictive local clinical motifs to stratify the risk. Deepr permits transparent inspection and visualization of its inner working. We validate Deepr on hospital data to predict unplanned readmission after discharge. Deepr achieves superior accuracy compared to traditional techniques, detects meaningful clinical motifs, and uncovers the underlying structure of the disease and intervention space.

Personalized predictive medicine necessitates the modeling of patient illness and care processes, which inherently have long-term temporal dependencies. Healthcare observations, stored in electronic medical records are episodic and irregular in time. We introduce DeepCare, an end-to-end deep dynamic neural network that reads medical records, stores previous illness history, infers current illness states and predicts future medical outcomes. At the data level, DeepCare represents care episodes as vectors and models patient health state trajectories by the memory of historical records. Built on Long Short-Term Memory (LSTM), DeepCare introduces methods to handle irregularly timed events by moderating the forgetting and consolidation of memory. DeepCare also explicitly models medical interventions that change the course of illness and shape future medical risk. Moving up to the health state level, historical and present health states are then aggregated through multiscale temporal pooling, before passing through a neural network that estimates future outcomes. We demonstrate the efficacy of DeepCare for disease progression modeling, intervention recommendation, and future risk prediction. On two important cohorts with heavy social and economic burden - diabetes and mental health - the results show improved prediction accuracy.

Appearance features have been widely used in video anomaly detection even though they contain complex entangled factors. We propose a new method to model the normal patterns of human movements in surveillance video for anomaly detection using dynamic skeleton features. We decompose the skeletal movements into two sub-components: global body movement and local body posture. We model the dynamics and interaction of the coupled features in our novel Message-Passing Encoder-Decoder Recurrent Network. We observed that the decoupled features collaboratively interact in our spatio-temporal model to accurately identify human-related irregular events from surveillance video sequences. Compared to traditional appearancebased models, our method achieves superior outlier detection performance. Our model also offers "open-box" examination and decision explanation made possible by the semantically understandable features and a network architecture supporting interpretability.

Although there has been substantial research in software analytics for effort estimation in traditional software projects, little work has been done for estimation in agile projects, especially estimating user stories or issues. Story points are the most common unit of measure used for estimating the effort involved in implementing a user story or resolving an issue. In this paper, we offer for the first time a comprehensive dataset for story points-based estimation that contains 23,313 issues from 16 open source projects. We also propose a prediction model for estimating story points based on a novel combination of two powerful deep learning architectures: long short-term memory and recurrent highway network. Our prediction system is endto-end trainable from raw input data to prediction outcomes without any manual feature engineering. An empirical evaluation demonstrates that our approach consistently outperforms three common effort estimation baselines and two alternatives in both Mean Absolute Error and the Standardized Accuracy.

Personalized predictive medicine necessitates the modeling of patient illness and care processes, which inherently have long-term temporal dependencies. Healthcare observations, recorded in electronic medical records, are episodic and irregular in time. We introduce DeepCare, an end-toend deep dynamic neural network that reads medical records, stores previous illness history, infers current illness states and predicts future medical outcomes. At the data level, DeepCare represents care episodes as vectors in space, models patient health state trajectories through explicit memory of historical records. Built on Long Short-Term Memory (LSTM), DeepCare introduces time parameterizations to handle irregular timed events by moderating the forgetting and consolidation of memory cells. DeepCare also incorporates medical interventions that change the course of illness and shape future medical risk. Moving up to the health state level, historical and present health states are then aggregated through multiscale temporal pooling, before passing through a neural network that estimates future outcomes. We demonstrate the efficacy of DeepCare for disease progression modeling, intervention recommendation, and future risk prediction. On two important cohorts with heavy social and economic burden -diabetes and mental health -the results show improved modeling and risk prediction accuracy.

We address a fundamental problem in chemistry known as chemical reaction product prediction. Our main insight is that the input reactant and reagent molecules can be jointly represented as a graph, and the process of generating product molecules from reactant molecules can be formulated as a sequence of graph transformations. To this end, we propose Graph Transformation Policy Network (GTPN) -a novel generic method that combines the strengths of graph neural networks and reinforcement learning to learn the reactions directly from data with minimal chemical knowledge. Compared to previous methods, GTPN has some appealing properties such as: end-to-end learning, and making no assumption about the length or the order of graph transformations. In order to guide model search through the complex discrete space of sets of bond changes effectively, we extend the standard policy gradient loss by adding useful constraints. Evaluation results show that GTPN improves the top-1 accuracy over the current state-of-the-art method by about 3and prediction errors are also analyzed carefully in the paper.Recent state-of-the-art methods (Jin et al., 2017; Bradshaw et al., 2018) have built the first capability by leveraging graph neural networks (Duvenaud et al., 2015; Hamilton et al., 2017; Pham et al., 2017; Gilmer et al., 2017). However, these methods are either unaware of the valid sets of reaction triples (Jin et al., 2017) or limited to sequences of reaction triples with a predefined orders (Bradshaw et al., 2018). The main challenge is that the space of all possible configurations of reaction triples is extremely large and non-differentiable. Moreover, a small change in the predicted set of reaction triples can lead to very different reaction products and a little mistake can produce invalid prediction.In this paper, we propose a novel method called Graph Transformation Policy Network (GTPN) that addresses the aforementioned challenges. Our model consists of three main components: a graph neural network (GNN), a node pair prediction network (NPPN) and a policy network (PN). Starting 1 . No electron left behind: a rule-based expert system to predict chemical reactions and reaction mechanisms. Journal of chemical information and modeling, 49 (9):