Designing algorithms to aid discovery by chemical robots

Recently, automated robotic systems have become very efficient, thanks to improved coupling between sensor systems and algorithms, of which the latter have been gaining significance thanks to the increase in computing power over the past few decades. However, intelligent automated chemistry platforms for discovery orientated tasks need to be able to cope with the unknown, which is a profoundly hard problem. In this Outlook, we describe how recent advances in the design and application of algorithms, coupled with the increased amount of chemical data available, and automation and control systems may allow more productive chemical research and the development of chemical robots able to target discovery. This is shown through examples of workflow and data processing with automation and control, and through the use of both well-used and cutting-edge algorithms illustrated using recent studies in chemistry. Finally, several algorithms are presented in relation to chemical robots and chemical intelligence for knowledge discovery

Spatial support vector regression to detect silent errors in the exascale era

As the exascale era approaches, the increasing capacity of high-performance computing (HPC) systems with targeted power and energy budget goals introduces significant challenges in reliability. Silent data corruptions (SDCs) or silent errors are one of the major sources that corrupt the executionresults of HPC applications without being detected. In this work, we explore a low-memory-overhead SDC detector, by leveraging epsilon-insensitive support vector machine regression, to detect SDCs that occur in HPC applications that can be characterized by an impact error bound. The key contributions are three fold. (1) Our design takes spatialfeatures (i.e., neighbouring data values for each data point in a snapshot) into training data, such that little memory overhead (less than 1%) is introduced. (2) We provide an in-depth study on the detection ability and performance with different parameters, and we optimize the detection range carefully. (3) Experiments with eight real-world HPC applications show thatour detector can achieve the detection sensitivity (i.e., recall) up to 99% yet suffer a less than 1% of false positive rate for most cases. Our detector incurs low performance overhead, 5% on average, for all benchmarks studied in the paper. Compared with other state-of-the-art techniques, our detector exhibits the best tradeoff considering the detection ability and overheads.This work was supported by the U.S. Department of Energy, Office of Science, Advanced Scientific Computing Research Program, under Contract DE-AC02-06CH11357, by FI-DGR 2013 scholarship, by HiPEAC PhD Collaboration Grant, the European Community’s Seventh Framework Programme [FP7/2007-2013] under the Mont-blanc 2 Project (www.montblanc-project.eu), grant agreement no. 610402, and TIN2015-65316-P.Peer ReviewedPostprint (author's final draft

Gasoline price forecasting: An application of LSSVM with improved ABC

Optimizing the hyper-parameters of Least Squares Support Vector Machines (LSSVM) is crucial as it will directly influence the predictive power of the algorithm.To tackle such issue, this study proposes an improved Artificial Bee Colony (IABC) algorithm which is based on conventional mutation.The IABC serves as an optimizer for LSSVM.Realized in gasoline price forecasting, the performance is guided based on Mean Absolute Percentage Error (MAPE) and Root Mean Square Percentage Error (RMSPE).The conducted simulation results show that, the proposed IABCLSSVM outperforms the results produced by ABC-LSSVM and also the Back Propagation Neural Network