Proteins are essential to life, and understanding their structure can facilitate a mechanistic understanding of their function. Through an enormous experimental effort1–4, the structures of around 100,000 unique proteins have been determined5, but this represents a small fraction of the billions of known protein sequences6,7. Structural coverage is bottlenecked by the months to years of painstaking effort required to determine a single protein structure. Accurate computational approaches are needed to address this gap and to enable large-scale structural bioinformatics. Predicting the three-dimensional structure that a protein will adopt based solely on its amino acid sequence—the structure prediction component of the ‘protein folding problem’8—has been an important open research problem for more than 50 years9. Despite recent progress10–14, existing methods fall far short of atomic accuracy, especially when no homologous structure is available. Here we provide the first computational method that can regularly predict protein structures with atomic accuracy even in cases in which no similar structure is known. We validated an entirely redesigned version of our neural network-based model, AlphaFold, in the challenging 14th Critical Assessment of protein Structure Prediction (CASP14)15, demonstrating accuracy competitive with experimental structures in a majority of cases and greatly outperforming other methods. Underpinning the latest version of AlphaFold is a novel machine learning approach that incorporates physical and biological knowledge about protein structure, leveraging multi-sequence alignments, into the design of the deep learning algorithm. AlphaFold predicts protein structures with an accuracy competitive with experimental structures in the majority of cases using a novel deep learning architecture.

/pdf/highly-accurate-protein-structure-prediction-with-alphafold-2xjbzfwu3n.pdf

Highly accurate protein structure prediction with AlphaFold

“Unpaired Image-to-Image Translation using Cycle-Consistent Adversarial Networks”の学習報告

From the Publisher: 
The accessible presentation of this book gives both a general view of the entire computer vision enterprise and also offers sufficient detail to be able to build useful applications. Users learn techniques that have proven to be useful by first-hand experience and a wide range of mathematical methods. A CD-ROM with every copy of the text contains source code for programming practice, color images, and illustrative movies. Comprehensive and up-to-date, this book includes essential topics that either reflect practical significance or are of theoretical importance. Topics are discussed in substantial and increasing depth. Application surveys describe numerous important application areas such as image based rendering and digital libraries. Many important algorithms broken down and illustrated in pseudo code. Appropriate for use by engineers as a comprehensive reference to the computer vision enterprise.

Computer vision : a modern approach = 计算机视觉 : 一种现代的方法

The AlphaFold Protein Structure Database (AlphaFold DB, https://alphafold.ebi.ac.uk) is an openly accessible, extensive database of high-accuracy protein-structure predictions. Powered by AlphaFold v2.0 of DeepMind, it has enabled an unprecedented expansion of the structural coverage of the known protein-sequence space. AlphaFold DB provides programmatic access to and interactive visualization of predicted atomic coordinates, per-residue and pairwise model-confidence estimates and predicted aligned errors. The initial release of AlphaFold DB contains over 360,000 predicted structures across 21 model-organism proteomes, which will soon be expanded to cover most of the (over 100 million) representative sequences from the UniRef90 data set.

AlphaFold Protein Structure Database: massively expanding the structural coverage of protein-sequence space with high-accuracy models.

ColabFold offers accelerated prediction of protein structures and complexes by combining the fast homology search of MMseqs2 with AlphaFold2 or RoseTTAFold. ColabFold's 40-60-fold faster search and optimized model utilization enables prediction of close to 1,000 structures per day on a server with one graphics processing unit. Coupled with Google Colaboratory, ColabFold becomes a free and accessible platform for protein folding. ColabFold is open-source software available at https://github.com/sokrypton/ColabFold and its novel environmental databases are available at https://colabfold.mmseqs.com . 

/pdf/colabfold-making-protein-folding-accessible-to-all-3rcub4ve.pdf

ColabFold: making protein folding accessible to all

CBCT images suffer from acute shading artifacts primarily due to scatter. Numerous image-domain correction algorithms have been proposed in the literature that use patient-specific planning CT images to estimate shading contributions in CBCT images. However, in the context of radiosurgery applications such as gamma knife, planning images are often acquired through MRI which impedes the use of polynomial fitting approaches for shading correction. We present a new shading correction approach that is independent of planning CT images. Our algorithm is based on the assumption that true CBCT images follow a uniform volumetric intensity distribution per material, and scatter perturbs this uniform texture by contributing cupping and shading artifacts in the image domain. The framework is a combination of fuzzy C-means coupled with a neighborhood regularization term and Otsu's method. Experimental results on artificially simulated craniofacial CBCT images are provided to demonstrate the effectiveness of our algorithm. Spatial non-uniformity is reduced from 16% to 7% in soft tissue and from 44% to 8% in bone regions. With shading-correction, thresholding based segmentation accuracy for bone pixels is improved from 85% to 91% when compared to thresholding without shading-correction. The proposed algorithm is thus practical and qualifies as a plug and play extension into any CBCT reconstruction software for shading correction.

A modified fuzzy C means algorithm for shading correction in craniofacial CBCT images

Model-based learned iterative reconstruction methods have recently been shown to outperform classical reconstruction algorithms. Applicability of these methods to large scale inverse problems is however limited by the available memory for training and extensive training times, the latter due to computationally expensive forward models. As a possible solution to these restrictions we propose a multi-scale learned iterative reconstruction scheme that computes iterates on discretisations of increasing resolution. This procedure does not only reduce memory requirements, it also considerably speeds up reconstruction and training times, but most importantly is scalable to large scale inverse problems with non-trivial forward operators, such as those that arise in many 3D tomographic applications. In particular, we propose a hybrid network that combines the multi-scale iterative approach with a particularly expressive network architecture which in combination exhibits excellent scalability in 3D. 
Applicability of the algorithm is demonstrated for 3D cone beam computed tomography from real measurement data of an organic phantom. Additionally, we examine scalability and reconstruction quality in comparison to established learned reconstruction methods in two dimensions for low dose computed tomography on human phantoms.

Multi-Scale Learned Iterative Reconstruction

Spectral CT allows reconstructing a set of material selective basis images which can be used for material quantiﬁcation. These basis images can be reconstructed independently of each other or treat ...

Spectral CT reconstruction with anti-correlated noise model and joint prior

Unpaired image-to-image translation has attracted significant interest due to the invention of CycleGAN, a method which utilizes a combination of adversarial and cycle consistency losses to avoid the need for paired data. It is known that the CycleGAN problem might admit multiple solutions, and our goal in this paper is to analyze the space of exact solutions and to give perturbation bounds for approximate solutions. We show theoretically that the exact solution space is invariant with respect to automorphisms of the underlying probability spaces, and, furthermore, that the group of automorphisms acts freely and transitively on the space of exact solutions. We examine the case of zero pure CycleGAN loss first in its generality, and, subsequently, expand our analysis to approximate solutions for extended CycleGAN loss where identity loss term is included. In order to demonstrate that these results are applicable, we show that under mild conditions nontrivial smooth automorphisms exist. Furthermore, we provide empirical evidence that neural networks can learn these automorphisms with unexpected and unwanted results. We conclude that finding optimal solutions to the CycleGAN loss does not necessarily lead to the envisioned result in image-to-image translation tasks and that underlying hidden symmetries can render the result useless.

/pdf/kernel-of-cyclegan-as-a-principal-homogeneous-space-3x5nj13tj0.pdf

Kernel of CycleGAN as a principal homogeneous space

CBCT images suffer from acute shading artifacts primarily due to scatter. Numerous image-domain correction algorithms have been proposed in the literature that use patient-specific planning CT images to estimate shading contributions in CBCT images. However, in the context of radiosurgery applications such as gamma knife, planning images are often acquired through MRI which impedes the use of polynomial fitting approaches for shading correction. We present a new shading correction approach that is independent of planning CT images. Our algorithm is based on the assumption that true CBCT images follow a uniform volumetric intensity distribution per material, and scatter perturbs this uniform texture by contributing cupping and shading artifacts in the image domain. The framework is a combination of fuzzy C-means coupled with a neighborhood regularization term and Otsu’s method. Experimental results on artificially simulated craniofacial CBCT images are provided to demonstrate the effectiveness of our algorithm. Spatial non-uniformity is reduced from 16% to 7% in soft tissue and from 44% to 8% in bone regions. With shading-correction, thresholding based segmentation accuracy for bone pixels is improved from 85% to 91% when compared to thresholding without shading-correction. The proposed algorithm is thus practical and qualifies as a plug and play extension into any CBCT reconstruction software for shading correction.

Jonas Adler

Papers

A modified fuzzy C means algorithm for shading correction in craniofacial CBCT images

Multi-Scale Learned Iterative Reconstruction

Spectral CT reconstruction with anti-correlated noise model and joint prior

Kernel of CycleGAN as a principal homogeneous space

A modified fuzzy C means algorithm for shading correction in craniofacial CBCT images