Constrained Quantile Regression Averaging (CQRA)
Probabilistic load forecasts provide comprehensive information about future load uncertainties. In recent years, many methodologies and techniques have been proposed for probabilistic load forecasting. Forecast combination, a widely recognized best practice in point forecasting literature, has never been formally adopted to combine probabilistic load forecasts. This paper proposes a constrained quantile regression averaging (CQRA) method to create an improved ensemble from several individual probabilistic forecasts. We formulate the CQRA parameter estimation problem as a linear program with the objective of minimizing the pinball loss, with the constraints that the parameters are nonnegative and summing up to one. We demonstrate the effectiveness of the proposed method using two publicly available datasets, the ISO New England data and Irish smart meter data. Comparing with the best individual probabilistic forecast, the ensemble can reduce the pinball score by 4.39% on average. The proposed ensemble also demonstrates superior performance over nine other benchmark ensembles. …

Atomistic Structure Learning Algorithm (ASLA)
One endeavour of modern physical chemistry is to use bottom-up approaches to design materials and drugs with desired properties. Here we introduce an atomistic structure learning algorithm (ASLA) that utilizes a convolutional neural network to build 2D compounds and layered structures atom by atom. The algorithm takes no prior data or knowledge on atomic interactions but inquires a first-principles quantum mechanical program for physical properties. Using reinforcement learning, the algorithm accumulates knowledge of chemical compound space for a given number and type of atoms and stores this in the neural network, ultimately learning the blueprint for the optimal structural arrangement of the atoms for a given target property. ASLA is demonstrated to work on diverse problems, including grain boundaries in graphene sheets, organic compound formation and a surface oxide structure. This approach to structure prediction is a first step toward direct manipulation of atoms with artificially intelligent first principles computer codes. …

Grasp Quality Spatial Transformer Network (GQ-STN)
Grasping is a fundamental robotic task needed for the deployment of household robots or furthering warehouse automation. However, few approaches are able to perform grasp detection in real time (frame rate). To this effect, we present Grasp Quality Spatial Transformer Network (GQ-STN), a one-shot grasp detection network. Being based on the Spatial Transformer Network (STN), it produces not only a grasp configuration, but also directly outputs a depth image centered at this configuration. By connecting our architecture to an externally-trained grasp robustness evaluation network, we can train efficiently to satisfy a robustness metric via the backpropagation of the gradient emanating from the evaluation network. This removes the difficulty of training detection networks on sparsely annotated databases, a common issue in grasping. We further propose to use this robustness classifier to compare approaches, being more reliable than the traditional rectangle metric. Our GQ-STN is able to detect robust grasps on the depth images of the Dex-Net 2.0 dataset with 92.4 % accuracy in a single pass of the network. We finally demonstrate in a physical benchmark that our method can propose robust grasps more often than previous sampling-based methods, while being more than 60 times faster. …

Stacked Generalization (Stacking)
Stacked generalization (or stacking) (Wolpert, 1992) is a different way of combining multiple models, that introduces the concept of a meta learner. Although an attractive idea, it is less widely used than bagging and boosting. Unlike bagging and boosting, stacking may be (and normally is) used to combine models of different types. The procedure is as follows:
1. Split the training set into two disjoint sets.
2. Train several base learners on the first part.
3. Test the base learners on the second part.
4. Using the predictions from 3) as the inputs, and the correct responses as the outputs, train a higher level learner.
Note that steps 1) to 3) are the same as cross-validation, but instead of using a winner-takes-all approach, we combine the base learners, possibly nonlinearly. …