相关论文: Reflection-Equivariant Diffusion for 3D Structure …
Inverse scattering is the process of estimating the spatial distribution of the scattering potential of an object by measuring the scattered wavefields around it. In this paper, we consider reflection tomography of high contrast objects…
Coherent X-ray diffraction microscopy is a method of imaging non-periodic isolated objects at resolutions only limited, in principle, by the largest scattering angles recorded. We demonstrate X-ray diffraction imaging with high resolution…
X-ray as well as electron diffraction are powerful tools for structure determination of molecules. Studies on randomly oriented molecules in the gas-phase address cases in which molecular crystals cannot be generated or the interaction-free…
The current state of the art in structural biology is led by NMR, X-ray crystallography and TEM investigations. These powerful tools however all rely on averaging over a large ensemble of molecules. Here, we present an alternative concept…
Refraction by the atmosphere causes the positions of sources to depend on the airmass through which an observation was taken. This shift is dependent on the underlying spectral energy of the source and the filter or bandpass through which…
Accurate correspondence matching in coronary angiography images is crucial for reconstructing 3D coronary artery structures, which is essential for precise diagnosis and treatment planning of coronary artery disease (CAD). Traditional…
Carbohydrates, vital components of biological systems, are well-known for their structural diversity. Nuclear Magnetic Resonance (NMR) spectroscopy plays a crucial role in understanding their intricate molecular arrangements and is…
Future telescopes will characterize rocky exoplanets in reflected light, revealing their albedo, which depends on surface, cloud, and atmospheric properties. Identifying these features is crucial for assessing habitability. We present…
The rational design of molecules with desired properties is a long-standing challenge in chemistry. Generative neural networks have emerged as a powerful approach to sample novel molecules from a learned distribution. Here, we propose a…
Molecular dynamics (MD) has long been the de facto choice for simulating complex atomistic systems from first principles. Recently deep learning models become a popular way to accelerate MD. Notwithstanding, existing models depend on…
Diffusion models have emerged as a powerful class of generative models for molecular design, capable of capturing complex structural distributions and achieving high fidelity in 3D molecule generation. However, their widespread use remains…
Shape-based virtual screening is widely employed in ligand-based drug design to search chemical libraries for molecules with similar 3D shapes yet novel 2D chemical structures compared to known ligands. 3D deep generative models have the…
Coherent diffraction imaging (CDI) allows the retrieval of the structure of an isolated object, such as a macromolecule, from its diffraction pattern. CDI requires the fulfilment of two conditions: the imaging radiation must be coherent and…
Non-destructive extraction of the target internal part, such as batteries and motors, by cutting surrounding structures is crucial at recycling and disposal sites. However, the diversity of products and the lack of information on…
Inspired by recent findings that generative diffusion models learn semantically meaningful representations, we use them to discover the intrinsic hierarchical structure in biomedical 3D images using unsupervised segmentation. We show that…
The evolution of RHEED reflexes intensity during reconstructed transitions characterizes (often implicitly) reconstructed surface state peculiarities. The approaches of a correct RHEED data interpretation, aimed at obtaining information…
Electron cryo-tomography (cryo-ET) enables 3D imaging of complex, radiation-sensitive structures with molecular detail. However, image contrast from the interference of scattered electrons is nonlinear with atomic density and multiple…
We present an investigation into diffusion models for molecular generation, with the aim of better understanding how their predictions compare to the results of physics-based calculations. The investigation into these models is driven by…
3D tomographic phase retrieval under the Born approximation for discrete objects supported on a $n\times n\times n$ grid is analyzed. It is proved that $n$ projections are sufficient and necessary for unique determination by computed…
High resolution spectroscopy has opened the way for new, detailed study of exoplanet atmospheres. There is evidence that this technique can be sensitive to the complex, three-dimensional (3D) atmospheric structure of these planets. In this…