Related papers: Reflection-Equivariant Diffusion for 3D Structure …
Reflection high-energy electron diffraction (RHEED) is a powerful tool for characterizing crystal surface structures. However, the setup geometry leads to distorted and complicated patterns, which are not straightforward to link to the…
Molecular structure elucidation is a fundamental step in understanding chemical phenomena, with applications in identifying molecules in natural products, lab syntheses, forensic samples, and the interstellar medium. We consider the task of…
Molecular structure elucidation from spectra is a fundamental challenge in molecular science. Conventional approaches rely heavily on expert interpretation and lack scalability, while retrieval-based machine learning approaches remain…
Extracting 3D atomic coordinates from spectroscopic data is a longstanding inverse problem. We present an equivariant diffusion model that generates site-specific 3D structures directly from near-edge spectra (ELNES/XANES). Trained on Si-O…
Infrared (IR) spectroscopy, a type of vibrational spectroscopy, is widely used for molecular structure determination and provides critical structural information for chemists. However, existing approaches for recovering molecular structures…
We introduce a novel reflection-mode diffraction tomography technique that enables simultaneous recovery of forward and backward scattering information for high-resolution 3D refractive index reconstruction. Our technique works by imaging a…
Symmetry detection and discrimination are of fundamental meaning in science, technology, and engineering. This paper introduces reflection invariants and defines the directional moment to detect symmetry for shape analysis and object…
Experimentally obtained X-ray diffraction (XRD) patterns can be difficult to solve, precluding the full characterization of materials, pharmaceuticals, and geological compounds. Herein, we propose a method based upon a multi-objective…
Accurate crystal structure determination is critical across all scientific disciplines involving crystalline materials. However, solving and refining inorganic crystal structures from powder X-ray diffraction (PXRD) data is traditionally a…
Coherent diffraction imaging enables the imaging of individual defects, such as dislocations or stacking faults, in materials.These defects and their surrounding elastic strain fields have a critical influence on the macroscopic properties…
Reflection High-Energy Electron Diffraction (RHEED) is a powerful tool to probe the surface reconstruction during MBE growth. However, raw RHEED patterns are difficult to interpret, especially when the wafer is rotating. A more accessible…
Positron emission tomography (PET) reconstruction is a critical challenge in molecular imaging, often hampered by noise amplification, structural blurring, and detail loss due to sparse sampling and the ill-posed nature of inverse problems.…
Ubiquitous to most molecular scattering methods is the challenge to retrieve bond distance and angle from the scattering signals since this requires convergence of pattern matching algorithms or fitting methods. This problem is typically…
The ability to determine the structure of matter in three dimensions has profoundly advanced our understanding of nature. Traditionally, the most widely used schemes for 3D structure determination of an object are implemented by acquiring…
Equivocal 3D lesion segmentation exhibits high inter-observer variability. Conventional deterministic models ignore this aleatoric uncertainty, producing over-confident masks that obscure clinical risks. Conversely, while generative methods…
Understanding the relationship between atomic structure (order) and chemical composition (chemistry) is critical for advancing materials science, yet traditional spectroscopic techniques can be slow and damaging to sensitive samples.…
Optical diffraction tomography (ODT) has emerged as a powerful label-free three-dimensional (3D) bioimaging techniques for observing living cells and thin tissue layers. We report a new reflection-mode ODT (rODT) method for imaging thick…
Rich data and powerful machine learning models allow us to design drugs for a specific protein target \textit{in silico}. Recently, the inclusion of 3D structures during targeted drug design shows superior performance to other target-free…
Crystal structure determination from powder diffraction patterns is a complex challenge in materials science, often requiring extensive expertise and computational resources. This study introduces DiffractGPT, a generative pre-trained…
The epitaxial growth of complex oxide thin films provide three avenues to generate unique properties: the ability to influence the 3-dimensional structure of the film, the presence of a surface, and the generation of an interface. In all…