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Principal component analysis (PCA) is a fundamental technique for dimensionality reduction and denoising; however, its application to three-dimensional data with arbitrary orientations—common in structural biology—presents significant challenges. A naive approach requires augmenting the dataset with many rotated copies of each sample, in- curring prohibitive computational costs. In this paper, we extend PCA to 3D volumetric datasets with unknown orientations by developing an efficient and principled framework for SO(3)-invariant PCA that implicitly accounts for all rotations without explicit data augmentation. By exploiting underlying algebraic structure, we demonstrate that the computation involves only the square root of the total number of covariance entries, resulting in a substantial reduction in complexity. We validate the method on real-world molecular datasets, demonstrating its effectiveness and opening up new possibilities for large-scale, high-dimensional reconstruction problems. 

In this paper, we introduce a general framework for analyzing the numerical conditioning of minimal problems in multiple view geometry, using tools from computational algebra and Riemannian geometry. Special motivation comes from the fact that relative pose estimation, based on standard 5-point or 7-point Random Sample Consensus (RANSAC) algorithms, can fail even when no outliers are present and there is enough data to support a hypothesis. We argue that these cases arise due to the intrinsic instability of the 5- and 7-point minimal problems. We apply our framework to characterize the instabilities, both in terms of the world scenes that lead to infinite condition number, and directly in terms of ill-conditioned image data. The approach produces computational tests for assessing the condition number before solving the minimal problem. Lastly, synthetic and real data experiments suggest that RANSAC serves not only to remove outliers, but in practice it also selects for well-conditioned image data, which is consistent with our theory. 

The block tensor of trifocal tensors provides crucial geometric information on the three-view geometry of a scene. The underlying synchronization problem seeks to recover camera poses (locations and orientations up to a global transformation) from the block trifocal tensor. We establish an explicit Tucker factorization of this tensor, revealing a low multilinear rank of (6,4,4) independent of the number of cameras under appropriate scaling conditions. We prove that this rank constraint provides sufficient information for camera recovery in the noiseless case. The constraint motivates a synchronization algorithm based on the higher-order singular value decomposition of the block trifocal tensor. Experimental comparisons with state-of-the-art global synchronization methods on real datasets demonstrate the potential of this algorithm for significantly improving location estimation accuracy. Overall this work suggests that higher-order interactions in synchronization problems can be exploited to improve performance, beyond the usual pairwise-based approaches. 

Abstract Single-particle cryogenic electron microscopy (cryo-EM) is an imaging technique capable of recovering the high-resolution three-dimensional (3D) structure of biological macromolecules from many noisy and randomly oriented projection images. One notable approach to 3D reconstruction, known as Kam’s method, relies on the moments of the two-dimensional (2D) images. Inspired by Kam’s method, we introduce a rotationally invariant metric between two molecular structures, which does not require 3D alignment. Further, we introduce a metric between a stack of projection images and a molecular structure, which is invariant to rotations and reflections and does not require performing 3D reconstruction. Additionally, the latter metric does not assume a uniform distribution of viewing angles. We demonstrate the uses of the new metrics on synthetic and experimental datasets, highlighting their ability to measure structural similarity. 

The number of noisy images required for molecular reconstruction in single-particle cryoelectron microscopy (cryo-EM) is governed by the autocorrelations of the observed, randomly oriented, noisy projection images. In this work, we consider the effect of imposing sparsity priors on the molecule. We use techniques from signal processing, optimization, and applied algebraic geometry to obtain theoretical and computational contributions for this challenging nonlinear inverse problem with sparsity constraints. We prove that molecular structures modeled as sums of Gaussians are uniquely determined by the second-order autocorrelation of their projection images, implying that the sample complexity is proportional to the square of the variance of the noise. This theory improves upon the nonsparse case, where the third-order autocorrelation is required for uniformly oriented particle images and the sample complexity scales with the cube of the noise variance. Furthermore, we build a computational framework to reconstruct molecular structures which are sparse in the wavelet basis. This method combines the sparse representation for the molecule with projection-based techniques used for phase retrieval in X-ray crystallography.