Today's large-scale supercomputers encounter faults on a daily basis. Exascale systems are likely to experience even higher fault rates due to increased component count and density. Triggering resilience-mitigating techniques remains a challenge due to the absence of well defined failure indicators. System logs consist of unstructured text that obscures essential system health information contained within. In this context, efficient failure prediction via log mining can enable proactive recovery mechanisms to increase reliability.

With access to large datasets, deep neural networks (DNN) have achieved human-level accuracy in image and speech recognition tasks. However, in chemistry data is inherently small and fragmented. In this work, we develop an approach of using rule-based knowledge for training ChemNet, a transferable and generalizable deep neural network for chemical property prediction that learns in a weak-supervised manner from large unlabeled chemical databases. When coupled with transfer learning approaches to predict other smaller datasets for chemical properties that it was not originally trained on, we show that ChemNet's accuracy outperforms contemporary DNN models that were trained using conventional supervised learning. Furthermore, we demonstrate that the ChemNet pre-training approach is equally effective on both CNN (Chemception) and RNN (SMILES2vec) models, indicating that this approach is network architecture agnostic and is effective across multiple data modalities. Our results indicate a pre-trained ChemNet that incorporates chemistry domain knowledge and enables the development of generalizable neural networks for more accurate prediction of novel chemical properties.

The meteoric rise of deep learning models in computer vision research, having achieved human-level accuracy in image recognition tasks is firm evidence of the impact of representation learning of deep neural networks. In the chemistry domain, recent advances have also led to the development of similar CNN models, such as Chemception, that is trained to predict chemical properties using images of molecular drawings. In this work, we investigate the effects of systematically removing and adding localized domain-specific information to the image channels of the training data. By augmenting images with only 3 additional basic information, and without introducing any architectural changes, we demonstrate that an augmented Chemception (AugChemception) outperforms the original model in the prediction of toxicity, activity, and solvation free energy. Then, by altering the information content in the images, and examining the resulting model's performance, we also identify two distinct learning patterns in predicting toxicity/activity as compared to solvation free energy. These patterns suggest that Chemception is learning about its tasks in the manner that is consistent with established knowledge. Thus, our work demonstrates that advanced chemical knowledge is not a pre-requisite for deep learning models to accurately predict complex chemical properties.

Buildings consume almost 40\% of energy in the US. In order to optimize the operation of buildings, models that describe the relationship between energy consumption and control knobs such as set-points with high predictive capability are required. Data driven modeling techniques have been investigated to a somewhat limited extent for optimizing the operation and control of buildings. In this context, deep learning techniques such as Recurrent Neural Networks (RNNs) hold promise, empowered by advanced computational capabilities and big data opportunities. This paper investigates the use of deep learning for modeling the power consumption of building heating, ventilation and air-conditioning (HVAC) systems. A preliminary analysis of the performance of the methodology for different architectures is conducted. Results show that the proposed methodology outperforms other data driven modeling techniques significantly.

We present novel techniques to accelerate the convergence of Deep Learning algorithms by conducting low overhead removal of redundant neurons - apoptosis of neurons - which do not contribute to model learning, during the training phase itself. We provide in-depth theoretical underpinnings of our heuristics (bounding accuracy loss and handling apoptosis of several neuron types), and present the methods to conduct adaptive neuron apoptosis. Specifically, we are able to improve the training time for several datasets by 2-3x, while reducing the number of parameters by up to 30× (4-5× on average) on datasets such as ImageNet classification. For the Higgs Boson dataset, our implementation improves the accuracy (measured by Area Under Curve (AUC)) for classification from 0.88/1 to 0.94/1, while reducing the number of parameters by 3x in comparison to existing literature. The proposed methods achieve a 2.44x speedup in comparison to the default (no apoptosis) algorithm.