37,949 research outputs found
Prediction of peptide and protein propensity for amyloid formation
Understanding which peptides and proteins have the potential to undergo amyloid formation and what driving forces are responsible for amyloid-like fiber formation and stabilization remains limited. This is mainly because proteins that can undergo structural changes, which lead to amyloid formation, are quite diverse and share no obvious sequence or structural homology, despite the structural similarity found in the fibrils. To address these issues, a novel approach based on recursive feature selection and feed-forward neural networks was undertaken to identify key features highly correlated with the self-assembly problem. This approach allowed the identification of seven physicochemical and biochemical properties of the amino acids highly associated with the self-assembly of peptides and proteins into amyloid-like fibrils (normalized frequency of β-sheet, normalized frequency of β-sheet from LG, weights for β-sheet at the window position of 1, isoelectric point, atom-based hydrophobic moment, helix termination parameter at position j+1 and ΔGº values for peptides extrapolated in 0 M urea). Moreover, these features enabled the development of a new predictor (available at http://cran.r-project.org/web/packages/appnn/index.html) capable of accurately and reliably predicting the amyloidogenic propensity from the polypeptide sequence alone with a prediction accuracy of 84.9 % against an external validation dataset of sequences with experimental in vitro, evidence of amyloid formation
Unmasking Clever Hans Predictors and Assessing What Machines Really Learn
Current learning machines have successfully solved hard application problems,
reaching high accuracy and displaying seemingly "intelligent" behavior. Here we
apply recent techniques for explaining decisions of state-of-the-art learning
machines and analyze various tasks from computer vision and arcade games. This
showcases a spectrum of problem-solving behaviors ranging from naive and
short-sighted, to well-informed and strategic. We observe that standard
performance evaluation metrics can be oblivious to distinguishing these diverse
problem solving behaviors. Furthermore, we propose our semi-automated Spectral
Relevance Analysis that provides a practically effective way of characterizing
and validating the behavior of nonlinear learning machines. This helps to
assess whether a learned model indeed delivers reliably for the problem that it
was conceived for. Furthermore, our work intends to add a voice of caution to
the ongoing excitement about machine intelligence and pledges to evaluate and
judge some of these recent successes in a more nuanced manner.Comment: Accepted for publication in Nature Communication
A Survey on Compiler Autotuning using Machine Learning
Since the mid-1990s, researchers have been trying to use machine-learning
based approaches to solve a number of different compiler optimization problems.
These techniques primarily enhance the quality of the obtained results and,
more importantly, make it feasible to tackle two main compiler optimization
problems: optimization selection (choosing which optimizations to apply) and
phase-ordering (choosing the order of applying optimizations). The compiler
optimization space continues to grow due to the advancement of applications,
increasing number of compiler optimizations, and new target architectures.
Generic optimization passes in compilers cannot fully leverage newly introduced
optimizations and, therefore, cannot keep up with the pace of increasing
options. This survey summarizes and classifies the recent advances in using
machine learning for the compiler optimization field, particularly on the two
major problems of (1) selecting the best optimizations and (2) the
phase-ordering of optimizations. The survey highlights the approaches taken so
far, the obtained results, the fine-grain classification among different
approaches and finally, the influential papers of the field.Comment: version 5.0 (updated on September 2018)- Preprint Version For our
Accepted Journal @ ACM CSUR 2018 (42 pages) - This survey will be updated
quarterly here (Send me your new published papers to be added in the
subsequent version) History: Received November 2016; Revised August 2017;
Revised February 2018; Accepted March 2018
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