Learning-based Ensemble Average Propagator Estimation

By capturing the anisotropic water diffusion in tissue, diffusion magnetic resonance imaging (dMRI) provides a unique tool for noninvasively probing the tissue microstructure and orientation in the human brain. The diffusion profile can be described by the ensemble average propagator (EAP), which is inferred from observed diffusion signals. However, accurate EAP estimation using the number of diffusion gradients that is clinically practical can be challenging. In this work, we propose a deep learning algorithm for EAP estimation, which is named learning-based ensemble average propagator estimation (LEAPE). The EAP is commonly represented by a basis and its associated coefficients, and here we choose the SHORE basis and design a deep network to estimate the coefficients. The network comprises two cascaded components. The first component is a multiple layer perceptron (MLP) that simultaneously predicts the unknown coefficients. However, typical training loss functions, such as mean squared errors, may not properly represent the geometry of the possibly non-Euclidean space of the coefficients, which in particular causes problems for the extraction of directional information from the EAP. Therefore, to regularize the training, in the second component we compute an auxiliary output of approximated fiber orientation (FO) errors with the aid of a second MLP that is trained separately. We performed experiments using dMRI data that resemble clinically achievable $q$-space sampling, and observed promising results compared with the conventional EAP estimation method.Comment: Accepted by MICCAI 201

Gaussian process regression can turn non-uniform and undersampled diffusion MRI data into diffusion spectrum imaging

We propose to use Gaussian process regression to accurately estimate the diffusion MRI signal at arbitrary locations in q-space. By estimating the signal on a grid, we can do synthetic diffusion spectrum imaging: reconstructing the ensemble averaged propagator (EAP) by an inverse Fourier transform. We also propose an alternative reconstruction method guaranteeing a nonnegative EAP that integrates to unity. The reconstruction is validated on data simulated from two Gaussians at various crossing angles. Moreover, we demonstrate on non-uniformly sampled in vivo data that the method is far superior to linear interpolation, and allows a drastic undersampling of the data with only a minor loss of accuracy. We envision the method as a potential replacement for standard diffusion spectrum imaging, in particular when acquistion time is limited.Comment: 5 page

Status and Future Perspectives for Lattice Gauge Theory Calculations to the Exascale and Beyond

In this and a set of companion whitepapers, the USQCD Collaboration lays out a program of science and computing for lattice gauge theory. These whitepapers describe how calculation using lattice QCD (and other gauge theories) can aid the interpretation of ongoing and upcoming experiments in particle and nuclear physics, as well as inspire new ones.Comment: 44 pages. 1 of USQCD whitepapers

Variational cross-validation of slow dynamical modes in molecular kinetics

Markov state models (MSMs) are a widely used method for approximating the eigenspectrum of the molecular dynamics propagator, yielding insight into the long-timescale statistical kinetics and slow dynamical modes of biomolecular systems. However, the lack of a unified theoretical framework for choosing between alternative models has hampered progress, especially for non-experts applying these methods to novel biological systems. Here, we consider cross-validation with a new objective function for estimators of these slow dynamical modes, a generalized matrix Rayleigh quotient (GMRQ), which measures the ability of a rank-$m$ projection operator to capture the slow subspace of the system. It is shown that a variational theorem bounds the GMRQ from above by the sum of the first $m$ eigenvalues of the system's propagator, but that this bound can be violated when the requisite matrix elements are estimated subject to statistical uncertainty. This overfitting can be detected and avoided through cross-validation. These result make it possible to construct Markov state models for protein dynamics in a way that appropriately captures the tradeoff between systematic and statistical errors

Cluster-based reduced-order modelling of a mixing layer

We propose a novel cluster-based reduced-order modelling (CROM) strategy of unsteady flows. CROM combines the cluster analysis pioneered in Gunzburger's group (Burkardt et al. 2006) and and transition matrix models introduced in fluid dynamics in Eckhardt's group (Schneider et al. 2007). CROM constitutes a potential alternative to POD models and generalises the Ulam-Galerkin method classically used in dynamical systems to determine a finite-rank approximation of the Perron-Frobenius operator. The proposed strategy processes a time-resolved sequence of flow snapshots in two steps. First, the snapshot data are clustered into a small number of representative states, called centroids, in the state space. These centroids partition the state space in complementary non-overlapping regions (centroidal Voronoi cells). Departing from the standard algorithm, the probabilities of the clusters are determined, and the states are sorted by analysis of the transition matrix. Secondly, the transitions between the states are dynamically modelled using a Markov process. Physical mechanisms are then distilled by a refined analysis of the Markov process, e.g. using finite-time Lyapunov exponent and entropic methods. This CROM framework is applied to the Lorenz attractor (as illustrative example), to velocity fields of the spatially evolving incompressible mixing layer and the three-dimensional turbulent wake of a bluff body. For these examples, CROM is shown to identify non-trivial quasi-attractors and transition processes in an unsupervised manner. CROM has numerous potential applications for the systematic identification of physical mechanisms of complex dynamics, for comparison of flow evolution models, for the identification of precursors to desirable and undesirable events, and for flow control applications exploiting nonlinear actuation dynamics.Comment: 48 pages, 30 figures. Revised version with additional material. Accepted for publication in Journal of Fluid Mechanic

Bayesian Image Quality Transfer with CNNs: Exploring Uncertainty in dMRI Super-Resolution

In this work, we investigate the value of uncertainty modeling in 3D super-resolution with convolutional neural networks (CNNs). Deep learning has shown success in a plethora of medical image transformation problems, such as super-resolution (SR) and image synthesis. However, the highly ill-posed nature of such problems results in inevitable ambiguity in the learning of networks. We propose to account for intrinsic uncertainty through a per-patch heteroscedastic noise model and for parameter uncertainty through approximate Bayesian inference in the form of variational dropout. We show that the combined benefits of both lead to the state-of-the-art performance SR of diffusion MR brain images in terms of errors compared to ground truth. We further show that the reduced error scores produce tangible benefits in downstream tractography. In addition, the probabilistic nature of the methods naturally confers a mechanism to quantify uncertainty over the super-resolved output. We demonstrate through experiments on both healthy and pathological brains the potential utility of such an uncertainty measure in the risk assessment of the super-resolved images for subsequent clinical use.Comment: Accepted paper at MICCAI 201