Undersampled Phase Retrieval with Outliers

We propose a general framework for reconstructing transform-sparse images from undersampled (squared)-magnitude data corrupted with outliers. This framework is implemented using a multi-layered approach, combining multiple initializations (to address the nonconvexity of the phase retrieval problem), repeated minimization of a convex majorizer (surrogate for a nonconvex objective function), and iterative optimization using the alternating directions method of multipliers. Exploiting the generality of this framework, we investigate using a Laplace measurement noise model better adapted to outliers present in the data than the conventional Gaussian noise model. Using simulations, we explore the sensitivity of the method to both the regularization and penalty parameters. We include 1D Monte Carlo and 2D image reconstruction comparisons with alternative phase retrieval algorithms. The results suggest the proposed method, with the Laplace noise model, both increases the likelihood of correct support recovery and reduces the mean squared error from measurements containing outliers. We also describe exciting extensions made possible by the generality of the proposed framework, including regularization using analysis-form sparsity priors that are incompatible with many existing approaches.Comment: 11 pages, 9 figure

Flexible protein folding by ant colony optimization

Protein structure prediction is one of the most challenging topics in bioinformatics. As the protein structure is found to be closely related to its functions, predicting the folding structure of a protein to judge its functions is meaningful to the humanity. This chapter proposes a flexible ant colony (FAC) algorithm for solving protein folding problems (PFPs) based on the hydrophobic-polar (HP) square lattice model. Different from the previous ant algorithms for PFPs, the pheromones in the proposed algorithm are placed on the arcs connecting adjacent squares in the lattice. Such pheromone placement model is similar to the one used in the traveling salesmen problems (TSPs), where pheromones are released on the arcs connecting the cities. Moreover, the collaboration of effective heuristic and pheromone strategies greatly enhances the performance of the algorithm so that the algorithm can achieve good results without local search methods. By testing some benchmark two-dimensional hydrophobic-polar (2D-HP) protein sequences, the performance shows that the proposed algorithm is quite competitive compared with some other well-known methods for solving the same protein folding problems

Free energy reconstruction from steered dynamics without post-processing

Various methods achieving importance sampling in ensembles of nonequilibrium trajectories enable to estimate free energy differences and, by maximum-likelihood post-processing, to reconstruct free energy landscapes. Here, based on Bayes theorem, we propose a more direct method in which a posterior likelihood function is used both to construct the steered dynamics and to infer the contribution to equilibrium of all the sampled states. The method is implemented with two steering schedules. First, using non-autonomous steering, we calculate the migration barrier of the vacancy in Fe-alpha. Second, using an autonomous scheduling related to metadynamics and equivalent to temperature-accelerated molecular dynamics, we accurately reconstruct the two-dimensional free energy landscape of the 38-atom Lennard-Jones cluster as a function of an orientational bond-order parameter and energy, down to the solid-solid structural transition temperature of the cluster and without maximum-likelihood post-processing.Comment: Accepted manuscript in Journal of Computational Physics, 7 figure