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Advanced Protein Prediction Using Deep Learning on Blue Waters Supercomputer

Researchers at NCSA used the Blue Waters Supercomputer and Deep Learning to achieve a breakthrough in protein structure predictions. As published in the Cell Systems journal, the research was conducted by Jian Peng, NCSA Faculty Fellow and Assistant Professor in the Department of Computer Science at Illinois and Yang Liu, a graduate student in the Department of Electrical and Computer Engineering. “Peng’s research proposes to largely explore a more accurate function for evaluating predicted protein structures through his development of the deep learning tool, DeepContact. DeepContact automatically leverages local information and multiple features to discover patterns in contact map space and embeds this knowledge within the neural network. Furthermore, in subsequent prediction of new proteins, DeepContact uses what it has learned about structure and contact map space to impute missing contacts and remove spurious predictions, leading to significantly more accurate inference of residue-residue contacts.”