相关论文: Reflection-Equivariant Diffusion for 3D Structure …

Reflective surfaces present a persistent challenge for reliable 3D mapping and perception in robotics and autonomous systems. However, existing reflection datasets and benchmarks remain limited to sparse 2D data. This paper introduces the…

Cryo-electron microscopy (cryo-EM), the subject of the 2017 Nobel Prize in Chemistry, is a technology for determining the 3-D structure of macromolecules from many noisy 2-D projections of instances of these macromolecules, whose…

Materials property predictions have improved from advances in machine learning algorithms, delivering materials discoveries and novel insights through data-driven models of structure-property relationships. Nearly all available models rely…

Automatic structure elucidation is essential for self-driving laboratories as it enables the system to achieve truly autonomous. This capability closes the experimental feedback loop, ensuring that machine learning models receive reliable…

Generative models have shown great promise in generating 3D geometric systems, which is a fundamental problem in many natural science domains such as molecule and protein design. However, existing approaches only operate on static…

Recent advances in diffusion models have demonstrated exceptional performance in generative tasks across vari-ous fields. In positron emission tomography (PET), the reduction in tracer dose leads to information loss in sino-grams. Using…

Integrative biomolecular modeling of RNA relies on structural refined collections and accurate experimental data that reflect binding and folding behavior. However, the prediction of such collections remains challenging due to the rugged…

In this work, we introduce AutoFragDiff, a fragment-based autoregressive diffusion model for generating 3D molecular structures conditioned on target protein structures. We employ geometric vector perceptrons to predict atom types and…

A major challenge in materials science is the determination of the structure of nanometer sized objects. Here we present a novel approach that uses a generative machine learning model based on diffusion processes that is trained on 45,229…

Diffusion probabilistic models have demonstrated significant potential in generating high-quality, realistic medical images, providing a promising solution to the persistent challenge of data scarcity in the medical field. Nevertheless,…

Addressing the need for efficient and integrated multiscale crystallographic and defect analyses of advanced materials, this paper presents the implementation of a new multi-configuration detection system, integrating a single…

Predicting molecular conformations from molecular graphs is a fundamental problem in cheminformatics and drug discovery. Recently, significant progress has been achieved with machine learning approaches, especially with deep generative…

This work introduces a novel reinterpretation of structured illumination (SI) microscopy for coherent imaging that allows three-dimensional imaging of complex refractive index (RI). To do so, we show that coherent SI is mathematically…

Generative models hold the promise of significantly expediting the materials design process when compared to traditional human-guided or rule-based methodologies. However, effectively generating high-quality periodic structures of materials…

Biaxial anisotropy, arising from distinct optical responses along three principal directions, underlies the complex structure of many crystalline, polymeric, and biological materials. However, existing techniques such as X-ray diffraction…

Determining crystal structures from experimental powder X-ray diffraction data remains challenging because peak overlap, preferred orientation, and impurity phases obscure atomic arrangements. We present RealPXRD-Solver, a generative model…

X-ray Bragg coherent diffraction imaging has been demonstrated as a powerful three-dimensional (3D) microscopy approach for the investigation of sub-micrometer-scale crystalline particles. It is based on the measurement of a series of…

In the core accretion model of planet formation, envelope cooling regulates the accretion of material and ultimately sets the timescale to form a giant planet. Given the diversity of planet-forming environments, opacity uncertainties, and…

Direct observation of organic molecular nanocrystals and their evolution using electron microscopy is extremely challenging, due to their radiation sensitivity and complex structure. Here, we introduce 4D-scanning confocal electron…

Data scarcity is a fundamental barrier in Electrical Impedance Tomography (EIT), as undersampled Dirichlet-to-Neumann (DtN) measurements can substantially degrade conductivity reconstructions. We address this bottleneck by completing…