相关论文: Reflection-Equivariant Diffusion for 3D Structure …
Recent advances have shown that symmetry, a structural prior that most objects exhibit, can support a variety of single-view 3D understanding tasks. However, detecting 3D symmetry from an image remains a challenging task. Previous works…
Characterization of structural diversity within soft materials is key for engineering new materials for various applications. Small-angle scattering (SAS) is a widely used characterization technique that provides structural information in…
Generating molecules that bind to specific proteins is an important but challenging task in drug discovery. Previous works usually generate atoms in an auto-regressive way, where element types and 3D coordinates of atoms are generated one…
We analyze multi-bounce propagation of light in an unknown hidden volume and demonstrate that the reflected light contains sufficient information to recover the 3D structure of the hidden scene. We formulate the forward and inverse theory…
Established x-ray diffraction methods allow for high-resolution structure determination of crystals, crystallized protein structures or even single molecules. While these techniques rely on coherent scattering, incoherent processes like…
The ability to rapidly develop materials with desired properties has a transformative impact on a broad range of emerging technologies. In this work, we introduce a new framework based on the diffusion model, a recent generative machine…
One-dimensional NMR spectroscopy is one of the most widely used techniques for the characterization of organic compounds and natural products. For molecules with up to 36 non-hydrogen atoms, the number of possible structures has been…
Understanding the three-dimensional (3D) structure of the genome is essential for elucidating vital biological processes and their links to human disease. To determine how the genome folds within the nucleus, chromosome conformation capture…
A proof-of-concept framework for identifying molecules of unknown elemental composition and structure using experimental rotational data and probabilistic deep learning is presented. Using a minimal set of input data determined…
Understanding structure at the atomic scale is fundamental for the development of materials with improved properties. Compared to other probes providing atomic resolution, electrons offer the strongest interaction in combination with…
Three-dimensional electron diffraction (3DED) is a powerful technique providing for crystal structure solutions of sub-micron sized crystals too small for structure determination via X-ray techniques. The entry requirement, however, of a…
Determining crystal structures from X-ray diffraction data is fundamental across diverse scientific fields, yet remains a significant challenge when data is limited to low resolution. While recent deep learning models have made…
Recovering the 3D shape of transparent objects using a small number of unconstrained natural images is an ill-posed problem. Complex light paths induced by refraction and reflection have prevented both traditional and deep multiview stereo…
Cryo-Electron Microscopy (Cryo-EM) is a Nobel prize-winning technology for determining the 3D structure of particles at near-atomic resolution. A fundamental step in the recovering of the 3D single-particle structure is to align its 2D…
Ptychographic reconstructions in reflection geometries are commonly interpreted with the same two-dimensional thin-sample model used in transmission, yet the validity of this approximation has not been established. We develop a…
3D anomaly detection plays a crucial role in monitoring parts for localized inherent defects in precision manufacturing. Embedding-based and reconstruction-based approaches are among the most popular and successful methods. However, there…
RNA design shows growing applications in synthetic biology and therapeutics, driven by the crucial role of RNA in various biological processes. A fundamental challenge is to find functional RNA sequences that satisfy given structural…
Total-reflection high-energy positron diffraction (TRHEPD) is a novel experimental method for the determination of surface structure, which has been extensively developed at the Slow Positron Facility, Institute of Materials Structure…
Molecule generation is a very important practical problem, with uses in drug discovery and material design, and AI methods promise to provide useful solutions. However, existing methods for molecule generation focus either on 2D graph…
Capturing the structural changes that molecules undergo during chemical reactions in real space and time is a long-standing dream and an essential prerequisite for understanding and ultimately controlling femtochemistry. A key approach to…