A major challenge in designing neural network (NN) systems is to determine the best structure and parameters for the network given the data for the machine learning problem at hand. Examples of parameters are the number of layers and nodes, the learning rates, and the dropout rates. Typically, these parameters are chosen based on heuristic rules and manually fine-tuned, which may be very time-consuming, because evaluating the performance of a single parametrization of the NN may require several hours. This paper addresses the problem of choosing appropriate parameters for the NN by formulating it as a box-constrained mathematical optimization problem, and applying a derivative-free optimization tool that automatically and effectively searches the parameter space. The optimization tool employs a radial basis function model of the objective function (the prediction accuracy of the NN) to accelerate the discovery of configurations yielding high accuracy. Candidate configurations explored by the algorithm are trained to a small number of epochs, and only the most promising candidates receive full training. The performance of the proposed methodology is assessed on benchmark sets and in the context of predicting drug-drug interactions, showing promising results. The optimization tool used in this paper is open-source.

Although the majority of evidence analysis in DeepQA is focused on unstructured information (e.g., natural-language documents), several components in the DeepQA system use structured data (e.g., databases, knowledge bases, and ontologies) to generate potential candidate answers or find additional evidence. Structured data analytics are a natural complement to unstructured methods in that they typically cover a narrower range of questions but are more precise within that range. Moreover, structured data that has formal semantics is amenable to logical reasoning techniques that can be used to provide implicit evidence. The DeepQA system does not contain a single monolithic structured data module; instead, it allows for different components to use and integrate structured and semistructured data, with varying degrees of expressivity and formal specificity. This paper is a survey of DeepQA components that use structured data. Areas in which evidence from structured sources has the most impact include typing of answers, application of geospatial and temporal constraints, and the use of formally encoded a priori knowledge of commonly appearing entity types such as countries and U.S. presidents. We present details of appropriate components and demonstrate their end-to-end impact on the IBM Watsoni system.

The recent work of introduces the AI2 Reasoning Challenge (ARC) and the associated ARC dataset that partitions open domain, complex science questions into an Easy Set and a Challenge Set. That paper includes an analysis of 100 questions with respect to the types of knowledge and reasoning required to answer them; however, it does not include clear definitions of these types, nor does it offer information about the quality of the labels. We propose a comprehensive set of definitions of knowledge and reasoning types necessary for answering the questions in the ARC dataset. Using ten annotators and a sophisticated annotation interface, we analyze the distribution of labels across the Challenge Set and statistics related to them. Additionally, we demonstrate that although naive information retrieval methods return sentences that are irrelevant to answering the query, sufficient supporting text is often present in the (ARC) corpus. Evaluating with human-selected relevant sentences improves the performance of a neural machine comprehension model by 42 points.

Machine learning combined with molecular docking can help to predict ADRs for drug molecules and provide possible explanations for the ADR mechanisms.

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