相关论文: Reflection-Equivariant Diffusion for 3D Structure …
X-ray absorption spectroscopy (XAS) is widely employed for structure characterization of graphitic carbon nitride (g-C$_3$N$_4$) and its composites. Nevertheless, even for pure g-C$_3$N$_4$, discrepancies in energy and profile exist across…
Structure-based drug design (SBDD), which aims to generate molecules that can bind tightly to the target protein, is an essential problem in drug discovery, and previous approaches have achieved initial success. However, most existing…
Volumetric optical microscopy using non-diffracting beams enables rapid imaging of 3D volumes by projecting them axially to 2D images but lacks crucial depth information. Addressing this, we introduce MicroDiffusion, a pioneering tool…
We introduce a new rotationally invariant viewing angle classification method for identifying, among a large number of Cryo-EM projection images, similar views without prior knowledge of the molecule. Our rotationally invariant features are…
Aberration-corrected electron microscopy can resolve the smallest atomic bond-lengths in nature. However, the high-convergence angles that enable spectacular resolution in 2D have unknown 3D resolution limits for all but the smallest…
Grain boundaries are dominant imperfections in nanocrystalline materials that form a complex 3-dimensional (3D) network. Solute segregation to grain boundaries is strongly coupled to the grain boundary character, which governs the stability…
We consider the imaging problem of the reconstruction of a three-dimensional object via optical diffraction tomography under the assumptions of the Born approximation. Our focus lies in the situation that a rigid object performs an…
Designing molecules with desirable physiochemical properties and functionalities is a long-standing challenge in chemistry, material science, and drug discovery. Recently, machine learning-based generative models have emerged as promising…
A fundamental challenge in text-to-3D face generation is achieving high-quality geometry. The core difficulty lies in the arbitrary and intricate distribution of vertices in 3D space, making it challenging for existing models to establish…
Optical diffraction tomography (ODT) is a powerful non-invasive 3D imaging technique, but its combination with broadband light sources is difficult. In this study, we introduce ultrabroadband ODT, covering over 150 nm of visible spectral…
Imaging changes in molecular geometries on their natural femtosecond timescale with sub-Angstrom spatial precision is one of the critical challenges in the chemical sciences, since the nuclear geometry changes determine the molecular…
A molecule's 2D representation consists of its atoms, their attributes, and the molecule's covalent bonds. A 3D (geometric) representation of a molecule is called a conformer and consists of its atom types and Cartesian coordinates. Every…
Range-view (RV) based LiDAR diffusion has recently made huge strides towards 2D photo-realism. However, it neglects 3D geometry realism and often generates various RV artifacts such as depth bleeding and wavy surfaces. We design L3DR, a…
Inverse molecular design is critical in material science and drug discovery, where the generated molecules should satisfy certain desirable properties. In this paper, we propose equivariant energy-guided stochastic differential equations…
The discovery of inorganic crystal structures with targeted properties is a significant challenge in materials science. Generative models, especially state-of-the-art diffusion models, offer the promise of modeling complex data…
The latest advances in computer-assisted precision medicine are making it feasible to move from population-wide models that are useful to discover aggregate patterns that hold for group-based analysis to patient-specific models that can…
Accurate determination of crystal structures is central to materials science, underpinning the understanding of composition-structure-property relationships and the discovery of new materials. Powder X-ray diffraction is a key technique in…
The aim of this research is to reconstruct the 3D X-ray refractive index gradient maps by the proposed vector Radon transform and its inverse, assuming that the small-angle deviation condition is met. Theoretical analyses show that the…
Understanding and predicting the diverse conformational states of molecules is crucial for advancing fields such as chemistry, material science, and drug development. Despite significant progress in generative models, accurately generating…
Ultrafast electron diffraction (UED) is a technique in which short-pulse electron beams can probe the femtosecond-scale evolution of atomic structure in matter driven far from equilibrium. As an accelerator physics challenge, UED imposes…