Electron-phonon interaction contribution to the total energy of group IV semiconductor polymorphs: evaluation and implications

In density functional theory (DFT) based total energy studies, the van der Waals (vdW) and zero-point vibrational energy (ZPVE) correction terms are included to obtain energy differences between polymorphs. We introduce a new correction term, due to electron-phonon interactions (EPI). We rely on Allen's general formalism, which goes beyond the Quasi-Harmonic Approximation (QHA), to include the free energy contributions due to quasiparticle interactions. We show that, for semiconductors and insulators, the EPI contributions to the free energies of electrons and phonons are constant terms. Using Allen's formalism in combination with the Allen-Heine theory for EPI corrections, we calculate the zero-point EPI corrections to the total energy for cubic and hexagonal polytypes of Carbon, Silicon and Silicon Carbide. The EPI corrections alter the energy differences between polytypes. In SiC polytypes, the EPI correction term is more sensitive to crystal structure than the vdW and ZPVE terms and is thus essential in determining their energy differences. It clearly establishes that the cubic SiC-3C is metastable and hexagonal SiC-4H is the stable polytype. Our results are consistent with the experimental results of Kleykamp. Our study enables the inclusion of EPI corrections as a separate term in the free energy expression. This opens the way to beyond the QHA by including the contribution of EPI on all thermodynamic properties.Comment: Submitted for publication. 32 pages and 2 figure

FastMRI Prostate: A Publicly Available, Biparametric MRI Dataset to Advance Machine Learning for Prostate Cancer Imaging

The fastMRI brain and knee dataset has enabled significant advances in exploring reconstruction methods for improving speed and image quality for Magnetic Resonance Imaging (MRI) via novel, clinically relevant reconstruction approaches. In this study, we describe the April 2023 expansion of the fastMRI dataset to include biparametric prostate MRI data acquired on a clinical population. The dataset consists of raw k-space and reconstructed images for T2-weighted and diffusion-weighted sequences along with slice-level labels that indicate the presence and grade of prostate cancer. As has been the case with fastMRI, increasing accessibility to raw prostate MRI data will further facilitate research in MR image reconstruction and evaluation with the larger goal of improving the utility of MRI for prostate cancer detection and evaluation. The dataset is available at https://fastmri.med.nyu.edu.Comment: 4 pages, 1 figur

The International Workshop on Osteoarthritis Imaging Knee MRI Segmentation Challenge: A Multi-Institute Evaluation and Analysis Framework on a Standardized Dataset

Purpose: To organize a knee MRI segmentation challenge for characterizing the semantic and clinical efficacy of automatic segmentation methods relevant for monitoring osteoarthritis progression. Methods: A dataset partition consisting of 3D knee MRI from 88 subjects at two timepoints with ground-truth articular (femoral, tibial, patellar) cartilage and meniscus segmentations was standardized. Challenge submissions and a majority-vote ensemble were evaluated using Dice score, average symmetric surface distance, volumetric overlap error, and coefficient of variation on a hold-out test set. Similarities in network segmentations were evaluated using pairwise Dice correlations. Articular cartilage thickness was computed per-scan and longitudinally. Correlation between thickness error and segmentation metrics was measured using Pearson's coefficient. Two empirical upper bounds for ensemble performance were computed using combinations of model outputs that consolidated true positives and true negatives. Results: Six teams (T1-T6) submitted entries for the challenge. No significant differences were observed across all segmentation metrics for all tissues (p=1.0) among the four top-performing networks (T2, T3, T4, T6). Dice correlations between network pairs were high (>0.85). Per-scan thickness errors were negligible among T1-T4 (p=0.99) and longitudinal changes showed minimal bias (<0.03mm). Low correlations (<0.41) were observed between segmentation metrics and thickness error. The majority-vote ensemble was comparable to top performing networks (p=1.0). Empirical upper bound performances were similar for both combinations (p=1.0). Conclusion: Diverse networks learned to segment the knee similarly where high segmentation accuracy did not correlate to cartilage thickness accuracy. Voting ensembles did not outperform individual networks but may help regularize individual models.Comment: Submitted to Radiology: Artificial Intelligence; Fixed typo

Strategies in MR-guided focused ultrasound

PurposeTo determine under-sampled k-space gradient echo trajectories for MR thermometry with PRF shift to increase acquisition speed while maintaining temperature accuracy.MethodsA computer simulation was built and used to study the behaviour of temperature measurement errors as different lines of k-space were acquired. A fully acquired k-space was constructed from the information in the Bioheat Transfer Equation (BHTE), various k-space under-sampling schemes were employed and temperature maps were reconstructed using the PRF shift method as a basis. Temperature errors were calculated as the difference in the maximum temperature predicted by the BHTE and the maximum temperature measured by the under-sampled scheme. ResultsUnder-sampled gradient echo keyhole trajectories showed promising results for making temperature measurements. Using 5 interleaves with a 63 keyhole size estimates temperature with only a 0.4% error while providing a 1.68x faster frame rate.ConclusionGradient echo keyhole trajectories can be used to make temperature measurements for MR thermometry with PRF shift. This method can also be applied for shorter sonications and making temperature estimates for multiple slices

Magnetization‐prepared spoiled gradient‐echo snapshot imaging for efficient measurement of R2‐R1ρ in knee cartilage

PurposeTo validate the potential of quantifying R2 -R1ρ using one pair of signals with T1ρ preparation and T2 preparation incorporated to magnetization-prepared angle-modulated partitioned k-space spoiled gradient-echo snapshots (MAPSS) acquisition and to find an optimal preparation time (Tprep ) for in vivo knee MRI.MethodsBloch equation simulations were first performed to assess the accuracy of quantifying R2 -R1ρ using T1ρ - and T2 -prepared signals with an equivalent Tprep . For validation of this technique in comparison to the conventional approach that calculates R2 -R1ρ after estimating both T2 and T1ρ , phantom experiments and in vivo validation with five healthy subjects and five osteoarthritis patients were performed at a clinical 3T scanner.ResultsBloch equation simulations demonstrated that the accuracy of this efficient R2 -R1ρ quantification method and the optimal Tprep can be affected by image signal-to-noise ratio (SNR) and tissue relaxation times, but quantification can be closest to the reference with an around 25 ms Tprep for knee cartilage. Phantom experiments demonstrated that the proposed method can depict R2 -R1ρ changes with agarose gel concentration. With in vivo data, significant correlation was observed between cartilage R2 -R1ρ measured from the conventional and the proposed methods, and a Tprep of 25.6&nbsp;ms provided the most agreement by Bland-Altman analysis. R2 -R1ρ was significantly lower in patients than in healthy subjects for most cartilage compartments.ConclusionAs a potential biomarker to indicate cartilage degeneration, R2 -R1ρ can be efficiently measured using one pair of T1ρ -prepared and T2 -prepared signals with an optimal Tprep considering cartilage relaxation times and image SNR

[18 F]-Sodium Fluoride PET/MR Imaging for Bone-Cartilage Interactions in Hip Osteoarthritis: A Feasibility Study.

This study characterized the distribution of [18 F]-sodium fluoride (NaF) uptake and blood flow in the femur and acetabulum in hip osteoarthritis (OA) patients to find associations between bone remodeling and cartilage composition in the presence of morphological abnormalities using simultaneous positron emission tomography and magnetic resonance imaging (PET/MR), quantitative magnetic resonance imaging (MRI) and femur shape modeling. Ten patients underwent a [18 F]-NaF PET/MR dynamic scan of the hip simultaneously with: (i) fast spin-echo CUBE for morphology grading and (ii) T1ρ /T2 magnetization-prepared angle-modulated partitioned k-space spoiled gradient echo snapshots for cartilage, bone segmentation, bone shape modeling, and T1ρ /T2 quantification. The standardized uptake values (SUVs) and Patlak kinetic parameter (Kpat ) were calculated for each patient as PET outcomes, using an automated post-processing pipeline. Shape modeling was performed to extract the variations in bone shapes in the patients. Pearson's correlation coefficients were used to study the associations between bone shapes, PET outcomes, and patient reported pain. Direct associations between quantitative MR and PET evidence of bone remodeling were established in the acetabulum and femur. Associations of shaft thickness with SUV in the femur (p = 0.07) and Kpat in the acetabulum (p = 0.02), cam deformity with acetabular score (p = 0.09), osteophytic growth on the femur head with Kpat (p = 0.01) were observed. Pain had increased correlations with SUV in the acetabulum (p = 0.14) and femur (p = 0.09) when shaft thickness was accounted for. This study demonstrated the ability of [18 F]-NaF PET-MRI, 3D shape modeling, and quantitative MRI to investigate cartilage-bone interactions and bone shape features in hip OA, providing potential investigative tools to diagnose OA. © 2019 The Authors. Journal of Orthopaedic Research® published by Wiley Periodicals, Inc. on behalf of Orthopaedic Research Society J Orthop Res 37:2671-2680, 2019

Deep Learning for Hierarchical Severity Staging of Anterior Cruciate Ligament Injuries from MRI

PurposeTo evaluate the diagnostic utility of two convolutional neural networks (CNNs) for severity staging of anterior cruciate ligament (ACL) injuries.Materials and methodsIn this retrospective study, 1243 knee MR images (1008 intact, 18 partially torn, 77 fully torn, and 140 reconstructed ACLs) from 224 patients (mean age, 47 years ± 14 [standard deviation]; 54% women) were analyzed. The MRI examinations were performed between 2011 and 2014. A modified scoring metric was used. Classification of ACL injuries using deep learning involved use of two types of CNN, one with three-dimensional (3D) and the other with two-dimensional (2D) convolutional kernels. Performance metrics included sensitivity, specificity, weighted Cohen κ, and overall accuracy, and the McNemar test was used to compare the performance of the CNNs.ResultsThe overall accuracies for ACL injury classification using the 3D CNN and 2D CNN were 89% (225 of 254) and 92% (233 of 254), respectively (P = .27), and both CNNs had a weighted Cohen κ of 0.83. The 2D CNN and 3D CNN performed similarly in classifying intact ACLs (2D CNN, sensitivity of 93% [188 of 203] and specificity of 90% [46 of 51] vs 3D CNN, sensitivity of 89% [180 of 203] and specificity of 88% [45 of 51]). Classification of full tears by both networks was also comparable (2D CNN, sensitivity of 82% [14 of 17] and specificity of 94% [222 of 237] vs 3D CNN, sensitivity of 76% [13 of 17] and specificity of 100% [236 of 237]). The 2D CNN classified all reconstructed ACLs correctly.ConclusionTwo-dimensional and 3D CNNs applied to ACL lesion classification had high sensitivity and specificity, suggesting that these networks could be used to help nonexperts grade ACL injuries. Supplemental material is available for this article. © RSNA, 2020