Ab initio uncertainty quantification in scattering analysis of microscopy

Estimating parameters from data is a fundamental problem in physics, customarily done by minimizing a loss function between a model and observed statistics. In scattering-based analysis, researchers often employ their domain expertise to select a specific range of wavevectors for analysis, a choice that can vary depending on the specific case. We introduce another paradigm that defines a probabilistic generative model from the beginning of data processing and propagates the uncertainty for parameter estimation, termed ab initio uncertainty quantification (AIUQ). As an illustrative example, we demonstrate this approach with differential dynamic microscopy (DDM) that extracts dynamical information through Fourier analysis at a selected range of wavevectors. We first show that DDM is equivalent to fitting a temporal variogram in the reciprocal space using a latent factor model as the generative model. Then we derive the maximum marginal likelihood estimator, which optimally weighs information at all wavevectors, therefore eliminating the need to select the range of wavevectors. Furthermore, we substantially reduce the computational cost by utilizing the generalized Schur algorithm for Toeplitz covariances without approximation. Simulated studies validate that AIUQ significantly improves estimation accuracy and enables model selection with automated analysis. The utility of AIUQ is also demonstrated by three distinct sets of experiments: first in an isotropic Newtonian fluid, pushing limits of optically dense systems compared to multiple particle tracking; next in a system undergoing a sol-gel transition, automating the determination of gelling points and critical exponent; and lastly, in discerning anisotropic diffusive behavior of colloids in a liquid crystal. These outcomes collectively underscore AIUQ's versatility to capture system dynamics in an efficient and automated manner

JointLoc: A Real-time Visual Localization Framework for Planetary UAVs Based on Joint Relative and Absolute Pose Estimation

Unmanned aerial vehicles (UAVs) visual localization in planetary aims to estimate the absolute pose of the UAV in the world coordinate system through satellite maps and images captured by on-board cameras. However, since planetary scenes often lack significant landmarks and there are modal differences between satellite maps and UAV images, the accuracy and real-time performance of UAV positioning will be reduced. In order to accurately determine the position of the UAV in a planetary scene in the absence of the global navigation satellite system (GNSS), this paper proposes JointLoc, which estimates the real-time UAV position in the world coordinate system by adaptively fusing the absolute 2-degree-of-freedom (2-DoF) pose and the relative 6-degree-of-freedom (6-DoF) pose. Extensive comparative experiments were conducted on a proposed planetary UAV image cross-modal localization dataset, which contains three types of typical Martian topography generated via a simulation engine as well as real Martian UAV images from the Ingenuity helicopter. JointLoc achieved a root-mean-square error of 0.237m in the trajectories of up to 1,000m, compared to 0.594m and 0.557m for ORB-SLAM2 and ORB-SLAM3 respectively. The source code will be available at https://github.com/LuoXubo/JointLoc.Comment: 8 page

Evaluating Cryo‐TEM Reconstruction Accuracy of Self‐Assembled Polymer Nanostructures

Cryogenic transmission electron microscopy (cryo-TEM) combined with single particle analysis (SPA) is an emerging imaging approach for soft materials. However, the accuracy of SPA-reconstructed nanostructures, particularly those formed by synthetic polymers, remains uncertain due to potential packing heterogeneity of the nanostructures. In this study, the combination of molecular dynamics (MD) simulations and image simulations is utilized to validate the accuracy of cryo-TEM 3D reconstructions of self-assembled polypeptoid fibril nanostructures. Using CryoSPARC software, image simulations, 2D classifications, ab initio reconstructions, and homogenous refinements are performed. By comparing the results with atomic models, the recovery of molecular details is assessed, heterogeneous structures are identified, and the influence of extraction location on the reconstructions is evaluated. These findings confirm the fidelity of single particle analysis in accurately resolving complex structural characteristics and heterogeneous structures, exhibiting its potential as a valuable tool for detailed structural analysis of synthetic polymers and soft materials

Crystalline Peptoid Nanofibers with a Single-Unit Cell Cross Section

Ultranarrow crystalline one-dimensional nanostructures formed from soft materials facilitate precise structural control in nanomaterial design, which is essential for biomedicine and nanotechnology applications. Systematic control of their hierarchical structure is challenging due to the complexities of simultaneously manipulating multiple noncovalent interactions at such small scales. We employed a polypeptoid crystal motif as a supramolecular synthon to engineer ultranarrow crystalline nanofibers constrained to a single lattice axis by incorporating a single ionizable side chain into the hydrophobic core of a nanosheet-forming peptoid. Cryogenic transmission electron microscopy of the nanofibers revealed detailed molecular arrangements of a unit-cell cross-section and the presence of distinct pH-dependent lattice isoforms that resulted in morphological transformations. Molecular dynamics simulations demonstrated that the ionizable side chain plays a critical role in changing the local conformation of the unit cell, which further impacts the dimensionality of hierarchical structures. Moreover, these fibers were readily functionalized with biological ligands to afford one-dimensional (1D) protein arrays. This approach for the high-precision bottom-up assembly of ultranarrow 1D nanostructures offers significant potential for developing novel biomimetic nanostructures