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

Symmetry is a ubiquitous and fundamental property in the visual world, serving as a critical cue for perception and structure interpretation. This paper investigates the detection of 3D reflection symmetry from a single RGB image, and…

Solving medical imaging data scarcity through semantic image generation has attracted growing attention in recent years. However, existing generative models mainly focus on synthesizing whole-organ or large-tissue structures, showing…

Single particle cryogenic electron microscopy (cryo-EM) is an imaging technique capable of recovering the high-resolution 3-D structure of biological macromolecules from many noisy and randomly oriented projection images. One notable…

Studying the isotopic composition of cosmic-rays (CRs) provides crucial insights into the galactic environment and helps improve existing propagation models. Special attention is given to the secondary-to-primary ratios of light isotopic…

Designing new molecules is essential for drug discovery and material science. Recently, deep generative models that aim to model molecule distribution have made promising progress in narrowing down the chemical research space and generating…

The present paper reports on the recent activity of the data analysis software development for total-reflection high-energy positron diffraction (TRHEPD), a novel experimental technique for surface structure determination. Experiments using…

Direct comparison of three-dimensional (3D) objects is computationally expensive due to the need for translation, rotation, and scaling of the objects to evaluate their similarity. In applications of 3D object comparison, often identifying…

Cellular Electron CryoTomography (CECT) is a 3D imaging technique that captures information about the structure and spatial organization of macromolecular complexes within single cells, in near-native state and at sub-molecular resolution.…

The interaction of a protein with its environment can be understood and controlled via its 3D structure. Experimental methods for protein structure determination, such as X-ray crystallography or cryogenic electron microscopy, shed light on…

Designing new protein structures is fundamental to computational biology, enabling advances in therapeutic molecule discovery and enzyme engineering. Existing diffusion-based generative models typically operate in Cartesian coordinate…

Reliable evaluation of protein structure predictions remains challenging, as metrics like pLDDT capture energetic stability but often miss subtle errors such as atomic clashes or conformational traps reflecting topological frustration…

Nuclear Magnetic Resonance (NMR) spectroscopy is a cornerstone technique for determining the structures of small molecules and is especially critical in the discovery of novel natural products and clinical therapeutics. Yet, interpreting…

We propose a novel approach to detect the binding between proteins making use of the anomalous diffraction of natively present heavy elements inside the molecule 3D structure. In particular, we suggest considering sulfur atoms contained in…

3D object generation from a single image involves estimating the full 3D geometry and texture of unseen views from an unposed RGB image captured in the wild. Accurately reconstructing an object's complete 3D structure and texture has…

Diffraction is the most common method to solve for unknown or partially known crystal structures. However, it remains a challenge to determine the crystal structure of a new material that may have nanoscale size or heterogeneities. Here we…

The large amount of powder diffraction data for which the corresponding crystal structures have not yet been identified suggests the existence of numerous undiscovered, physically relevant crystal structure prototypes. In this paper, we…

The present paper reports sim-trhepd-rheed (STR), an open-source simulator of total-reflection high-energy positron diffraction (TRHEPD) and reflection high-energy electron diffraction (RHEED) experiments which are used for atom-scale…

Inverse transformation optics is introduced, and used to calculate the reflection at the boundary of a transformation medium under consideration. The transformation medium for a practical device is obtained from a two-dimensional (2D)…

Deep learning has proven to yield fast and accurate predictions of quantum-chemical properties to accelerate the discovery of novel molecules and materials. As an exhaustive exploration of the vast chemical space is still infeasible, we…

With the recent advances in machine learning for quantum chemistry, it is now possible to predict the chemical properties of compounds and to generate novel molecules. Existing generative models mostly use a string- or graph-based…