相关论文: Reflection-Equivariant Diffusion for 3D Structure …
Convergent-beam electron diffraction (CBED) is a well-established probe for spatial symmetries of crystalline samples, mainly exploiting the well-defined mapping between the diffraction groups (symmetry group of CBED patterns) and the…
We propose a 3-D material style transfer framework for reconstructing invisible (or faded) appearance properties in complex natural materials. Our algorithm addresses the technical challenge of transferring appearance properties from one…
Equivariant diffusion models have achieved impressive performance in 3D molecule generation. These models incorporate Euclidean symmetries of 3D molecules by utilizing an SE(3)-equivariant denoising network. However, specialized equivariant…
Estimating free energy differences quantifies thermodynamic preferences in molecular interactions, which is central to chemistry and drug discovery. Despite fruitful progress, existing methods still face key limitations: classical…
Diffusion models have emerged as powerful tools for molecular generation, particularly in the context of 3D molecular structures. Inspired by non-equilibrium statistical physics, these models can generate 3D molecular structures with…
Modern technology for producing extremely bright and coherent X-ray laser pulses provides the possibility to acquire a large number of diffraction patterns from individual biological nanoparticles, including proteins, viruses, and DNA.…
Can we train a 3D molecule generator using data from dense regions to generate samples in sparse regions? This challenge can be framed as an out-of-distribution (OOD) generation problem. While prior research on OOD generation predominantly…
Cryo-EM reconstruction algorithms seek to determine a molecule's 3D density map from a series of noisy, unlabeled 2D projection images captured with an electron microscope. Although reconstruction algorithms typically model the 3D volume as…
3D reconstruction from a single RGB image is a challenging problem in computer vision. Previous methods are usually solely data-driven, which lead to inaccurate 3D shape recovery and limited generalization capability. In this work, we focus…
The low repetition rates and possible shot-to-shot variations in laser-plasma studies place a high value on single-shot diagnostics. For example, white-beam scattering methods based on broadband backlighter x-ray sources are used to…
The evolutionary trajectory of a protein through sequence space is constrained by function and three-dimensional (3D) structure. Residues in spatial proximity tend to co-evolve, yet attempts to invert the evolutionary record to identify…
In this paper, we present a new compositing approach to obtain stylized reflections and refractions with a simple control. Our approach does not require any mask or separate 3D rendering. Moreover, only one additional image is sufficient to…
In medical imaging, the diffusion models have shown great potential for synthetic image generation tasks. However, these approaches often lack the interpretable connections between the generated and real images and can create anatomically…
We present results of a coherent x-ray diffractive imaging experiment performed on a single colloidal crystal grain. The full three-dimensional (3D) reciprocal space map measured by an azimuthal rotational scan contained several orders of…
Determining the atomic-level structure of crystalline solids is critically important across a wide array of scientific disciplines. The challenges associated with obtaining samples suitable for single-crystal diffraction, coupled with the…
IR microspectroscopy of single biological cells is challenged by strong light scattering, which produces baseline effects and peak distortions in the IR spectra and hinders the direct extraction of chemical information. Current methods for…
The exceptional electronic, optical and chemical properties of two-dimensional materials strongly depend on the 3D atomic structure and crystal defects. Using Re-doped MoS2 as a model, here we develop scanning atomic electron tomography…
Protein structure prediction is pivotal for understanding the structure-function relationship of proteins, advancing biological research, and facilitating pharmaceutical development and experimental design. While deep learning methods and…
Disordered structures producing a non-iridescent color impression have been shown to feature a spherically shaped Fourier transform of their refractive-index distribution. We determine the direction and efficiency of scattering from thin…
The influence of edge roughness in angle resolved scatterometry at periodically structured surfaces is investigated. A good description of the radiation interaction with structured surfaces is crucial for the understanding of optical…