arXiv subjects

Eric Lindahl

Publications and source records attributed to Eric Lindahl.

2 recordsLinked to original sources

arXiv2023

Tunable and Portable Extreme-Scale Drug Discovery Platform at Exascale: the LIGATE Approach

Today digital revolution is having a dramatic impact on the pharmaceutical industry and the entire healthcare system. The implementation of machine learning, extreme-scale computer simulations, and big data analytics in the drug design and development process offers an excellent opportunity to lower the risk of investment and reduce the time to the patient. Within the LIGATE project, we aim to integrate, extend, and co-design best-in-class European components to design Computer-Aided Drug Design (CADD) solutions exploiting today's high-end supercomputers and tomorrow's Exascale resources, fostering European competitiveness in the field. The proposed LIGATE solution is a fully integrated workflow that enables to deliver the result of a virtual screening campaign for drug discovery with the highest speed along with the highest accuracy. The full automation of the solution and the possibility to run it on multiple supercomputing centers at once permit to run an extreme scale in silico drug discovery campaign in few days to respond promptly for example to a worldwide pandemic crisis.

cs.DC↗

arXiv2019

Effective degrees of freedom for surface finish defect detection and classification

One of the primary concerns of product quality control in the automotive industry is an automated detection of defects of small sizes on specular car body surfaces. A new statistical learning approach is presented for surface finish defect detection based on spline smoothing method for feature extraction and $k$-nearest neighbour probabilistic classifier. Since the surfaces are specular, structured lightning reflection technique is applied for image acquisition. Reduced rank cubic regression splines are used to smooth the pixel values while the effective degrees of freedom of the obtained smooths serve as components of the feature vector. A key advantage of the approach is that it allows reaching near zero misclassification error rate when applying standard learning classifiers. We also propose probability based performance evaluation metrics as alternatives to the conventional metrics. The usage of those provides the means for uncertainty estimation of the predictive performance of a classifier. Experimental classification results on the images obtained from the pilot system located at Volvo GTO Cab plant in Umeå, Sweden, show that the proposed approach is much more efficient than the compared methods.

cs.CV↗