Model selection has been proven an effective strategy for improving accuracy in time series forecasting applications. However, when dealing with hierarchical time series, apart from selecting the most appropriate forecasting model, forecasters have also to select a suitable method for reconciling the base forecasts produced for each series to make sure they are coherent. Although some hierarchical forecasting methods like minimum trace are strongly supported both theoretically and empirically for reconciling the base forecasts, there are still circumstances under which they might not produce the most accurate results, being outperformed by other methods. In this paper we propose an approach for dynamically selecting the most appropriate hierarchical forecasting method and succeeding better forecasting accuracy along with coherence. The approach, to be called conditional hierarchical forecasting, is based on Machine Learning classification methods and uses time series features as leading indicators for performing the selection for each hierarchy examined considering a variety of alternatives. Our results suggest that conditional hierarchical forecasting leads to significantly more accurate forecasts than standard approaches, especially at lower hierarchical levels.

Hierarchical forecasting methods have been widely used to support aligned decision-making by providing coherent forecasts at different aggregation levels. Traditional hierarchical forecasting approaches, such as the bottom-up and top-down methods, focus on a particular aggregation level to anchor the forecasts. During the past decades, these have been replaced by a variety of linear combination approaches that exploit information from the complete hierarchy to produce more accurate forecasts. However, the performance of these combination methods depends on the particularities of the examined series and their relationships. This paper proposes a novel hierarchical forecasting approach based on machine learning that deals with these limitations in three important ways. First, the proposed method allows for a non-linear combination of the base forecasts, thus being more general than the linear approaches. Second, it structurally combines the objectives of improved post-sample empirical forecasting accuracy and coherence. Finally, due to its non-linear nature, our approach selectively combines the base forecasts in a direct and automated way without requiring that the complete information must be used for producing reconciled forecasts for each series and level. The proposed method is evaluated both in terms of accuracy and bias using two different data sets coming from the tourism and retail industries. Our results suggest that the proposed method gives superior point forecasts than existing approaches, especially when the series comprising the hierarchy are not characterized by the same patterns.

The electronic Schr\"odinger equation describes fundamental properties of molecules and materials, but cannot be solved exactly for larger systems than the hydrogen atom. Quantum Monte Carlo is a suitable method when high-quality approximations are sought, and its accuracy is in principle limited only by the flexibility of the used wave-function ansatz. Here we develop a deep-learning wave-function ansatz, dubbed PauliNet, which has the Hartree-Fock solution built in as a baseline, incorporates the physics of valid wave functions, and is trained using variational quantum Monte Carlo (VMC). Our deep-learning method achieves higher accuracy than comparable state-of-the-art VMC ansatzes for atoms, diatomic molecules and a strongly-correlated hydrogen chain. We anticipate that this method can reveal new physical insights and provide guidance for the design of molecules and materials where highly accurate quantum-mechanical solutions are needed, such as in transition metals and other strongly correlated systems.

Second-order methods for neural network optimization have several advantages over methods based on first-order gradient descent, including better scaling to large mini-batch sizes and fewer updates needed for convergence. But they are rarely applied to deep learning in practice because of high computational cost and the need for model-dependent algorithmic variations. We introduce a variant of the Hessian-free method that leverages a block-diagonal approximation of the generalized Gauss-Newton matrix. Our method computes the curvature approximation matrix only for pairs of parameters from the same layer or block of the neural network and performs conjugate gradient updates independently for each block. Experiments on deep autoencoders, deep convolutional networks, and multilayer LSTMs demonstrate better convergence and generalization compared to the original Hessian-free approach and the Adam method.