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SIRE: Scale-invariant, rotation-equivariant estimation of artery orientations using graph neural networks.
Med Image Anal
January 2025
Department of Applied Mathematics, Technical Medical Centre, University of Twente, Drienerlolaan 5, 7522 NB Enschede, The Netherlands.
The orientation of a blood vessel as visualized in 3D medical images is an important descriptor of its geometry that can be used for centerline extraction and subsequent segmentation, labeling, and visualization. Blood vessels appear at multiple scales and levels of tortuosity, and determining the exact orientation of a vessel is a challenging problem. Recent works have used 3D convolutional neural networks (CNNs) for this purpose, but CNNs are sensitive to variations in vessel size and orientation.
View Article and Find Full Text PDFPrediction of endohedral borafullerenes X@BC (X = CH, BH, HO, and NH) with a BC shell isovalent with C.
J Mol Model
January 2025
Institute of Molecular Science, Shanxi University, Taiyuan, 030006, China.
Context: Inspired by the newly synthesized endohedral fullerene T CH@C (1) and based on extensive density functional theory calculations, we predict herein a series of endohedral borafullerenes C CH@BC (4), T BH@BC (5), C HO@BC (6), C NH@BC (7), and T C@BC (8) which possess a BC (3) shell isovalent with C, with the neutral D C@BC (9) obtained from C@BC (8) by symmetric C─B substitutions. Detailed adaptive natural density partitioning (AdNDP) bonding analyses and iso-chemical shielding surfaces (ICSSs) calculations indicate that these core-shell species are spherically aromatic in nature, rendering high stability to the systems. More interestingly, based on the calculated effective donor-acceptor interaction between LP(O) → LV(B@BC) in HO@BC (6), we propose the concept of boron bond (BB) in chemistry which is defined as the in-phase orbital overlap between an electronegative atom A as lone-pair (LP) donor and an electron-deficient boron atom with a lone vacant (LV) orbital as LP acceptor.
View Article and Find Full Text PDFSelf-consistent electron density with shell structure using neural network-based Pauli potential.
J Chem Phys
January 2025
Theoretical and Computational Physics Section, Raja Ramanna Centre for Advanced Technology, Indore 452013, India.
The orbital-free density functional theory (OF-DFT) based method is a convenient tool to carry out electronic structure calculations scaling almost linearly with the number of electrons. However, the main impediment in the application of this method is the unavailability of the accurate form for the non-interacting kinetic energy functional in terms of electron density. The Pauli kinetic energy functional is the unknown part of the kinetic energy functional, and the corresponding Pauli potential appears in the governing Euler equation.
View Article and Find Full Text PDFSymmetric Diblock Copolymers Form Versatile and Switchable Ultrasmall Nanoparticles.
ACS Nano
January 2025
Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.
Block copolymers (BCPs) can form nanoparticles having different morphologies that can be used as photonic nanocrystals and are a platform for drug delivery, sensors, and catalysis. In particular, BCP nanoparticles having disk-like shape have been recently discovered. Such nanodisks can be used as the next-generation antitumor drug delivery carriers; however, the applicability of the existing nanodisks is limited due to their poor or unknown ability to respond to external stimuli.
View Article and Find Full Text PDFControlling Microparticle Aspect Ratio via Photolithography for Injectable Granular Hydrogel Formation and Cell Delivery.
ACS Biomater Sci Eng
January 2025
Weldon School of Biomedical Engineering, Purdue University, West Lafayette 47907-2050, Indiana, United States.
Granular hydrogels are injectable and inherently porous biomaterials assembled through the packing of microparticles. These particles typically have a symmetric and spherical shape. However, recent studies have shown that asymmetric particles with high aspect ratios, such as fibers and rods, can significantly improve the mechanics, structure, and cell-guidance ability of granular hydrogels.
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