Disentangling semantic features of macromolecules in Cryo-Electron
Tomography
- URL: http://arxiv.org/abs/2106.14192v1
- Date: Sun, 27 Jun 2021 10:41:26 GMT
- Title: Disentangling semantic features of macromolecules in Cryo-Electron
Tomography
- Authors: Kai Yi, Jianye Pang, Yungeng Zhang, Xiangrui Zeng, Min Xu
- Abstract summary: Explicitly disentangling the semantic features of macromolecules is crucial for performing several downstream analyses on the macromolecules.
This paper proposes a 3D Spatial Variational Autoencoder that explicitly disentangle the structure, orientation, and shift of macromolecules.
- Score: 7.804210995893708
- License: http://creativecommons.org/licenses/by-nc-sa/4.0/
- Abstract: Cryo-electron tomography (Cryo-ET) is a 3D imaging technique that enables the
systemic study of shape, abundance, and distribution of macromolecular
structures in single cells in near-atomic resolution. However, the systematic
and efficient $\textit{de novo}$ recognition and recovery of macromolecular
structures captured by Cryo-ET are very challenging due to the structural
complexity and imaging limits. Even macromolecules with identical structures
have various appearances due to different orientations and imaging limits, such
as noise and the missing wedge effect. Explicitly disentangling the semantic
features of macromolecules is crucial for performing several downstream
analyses on the macromolecules. This paper has addressed the problem by
proposing a 3D Spatial Variational Autoencoder that explicitly disentangle the
structure, orientation, and shift of macromolecules. Extensive experiments on
both synthesized and real cryo-ET datasets and cross-domain evaluations
demonstrate the efficacy of our method.
Related papers
- GraphXForm: Graph transformer for computer-aided molecular design with application to extraction [73.1842164721868]
We present GraphXForm, a decoder-only graph transformer architecture, which is pretrained on existing compounds and then fine-tuned.
We evaluate it on two solvent design tasks for liquid-liquid extraction, showing that it outperforms four state-of-the-art molecular design techniques.
arXiv Detail & Related papers (2024-11-03T19:45:15Z) - CryoBench: Diverse and challenging datasets for the heterogeneity problem in cryo-EM [3.424647356090208]
Cryo-electron microscopy (cryo-EM) is a powerful technique for determining high-resolution 3D biomolecular structures from imaging data.
CryoBench is a suite of datasets, metrics, and performance benchmarks for heterogeneous reconstruction in cryo-EM.
arXiv Detail & Related papers (2024-08-10T11:48:14Z) - UniIF: Unified Molecule Inverse Folding [67.60267592514381]
We propose a unified model UniIF for inverse folding of all molecules.
Our proposed method surpasses state-of-the-art methods on all tasks.
arXiv Detail & Related papers (2024-05-29T10:26:16Z) - Tracing and segmentation of molecular patterns in 3-dimensional cryo-et/em density maps through algorithmic image processing and deep learning-based techniques [0.0]
dissertation focuses on developing sophisticated computational techniques for tracing actin filaments.
Three novel methodologies have been developed: BundleTrac, for tracing bundle-like actin filaments found in Stereocilium, Spaghetti Tracer, for tracing filaments that move individually with loosely cohesive movements, and Struwwel Tracer, for tracing randomly orientated actin filaments in the actin network.
The second component of the dissertation introduces a convolutional neural network (CNN) based segmentation model to determine the location of protein secondary structures, such as helices and beta-sheets, in medium-resolution (5-10 Angstrom) 3-dimensional cryo-electron microscopy
arXiv Detail & Related papers (2024-03-26T00:41:54Z) - CryoChains: Heterogeneous Reconstruction of Molecular Assembly of
Semi-flexible Chains from Cryo-EM Images [3.0828074702828623]
We propose CryoChains that encodes large deformations of biomolecules via rigid body transformation of their chains.
Our data experiments on the human GABAtextsubscriptB and heat shock protein show that CryoChains gives a biophysically-grounded quantification of the heterogeneous conformations of biomolecules.
arXiv Detail & Related papers (2023-06-12T17:57:12Z) - Functional-Group-Based Diffusion for Pocket-Specific Molecule Generation and Elaboration [63.23362798102195]
We propose D3FG, a functional-group-based diffusion model for pocket-specific molecule generation and elaboration.
D3FG decomposes molecules into two categories of components: functional groups defined as rigid bodies and linkers as mass points.
In the experiments, our method can generate molecules with more realistic 3D structures, competitive affinities toward the protein targets, and better drug properties.
arXiv Detail & Related papers (2023-05-30T06:41:20Z) - MUDiff: Unified Diffusion for Complete Molecule Generation [104.7021929437504]
We present a new model for generating a comprehensive representation of molecules, including atom features, 2D discrete molecule structures, and 3D continuous molecule coordinates.
We propose a novel graph transformer architecture to denoise the diffusion process.
Our model is a promising approach for designing stable and diverse molecules and can be applied to a wide range of tasks in molecular modeling.
arXiv Detail & Related papers (2023-04-28T04:25:57Z) - An Equivariant Generative Framework for Molecular Graph-Structure
Co-Design [54.92529253182004]
We present MolCode, a machine learning-based generative framework for underlineMolecular graph-structure underlineCo-design.
In MolCode, 3D geometric information empowers the molecular 2D graph generation, which in turn helps guide the prediction of molecular 3D structure.
Our investigation reveals that the 2D topology and 3D geometry contain intrinsically complementary information in molecule design.
arXiv Detail & Related papers (2023-04-12T13:34:22Z) - Heterogeneous reconstruction of deformable atomic models in Cryo-EM [30.864688165021054]
We describe a heterogeneous reconstruction method based on an atomistic representation whose deformation is reduced to a handful of collective motions.
We show for each distribution that our approach is able to recapitulate the intermediate atomic models with atomic-level accuracy.
arXiv Detail & Related papers (2022-09-29T22:35:35Z) - Scalable Fragment-Based 3D Molecular Design with Reinforcement Learning [68.8204255655161]
We introduce a novel framework for scalable 3D design that uses a hierarchical agent to build molecules.
In a variety of experiments, we show that our agent, guided only by energy considerations, can efficiently learn to produce molecules with over 100 atoms.
arXiv Detail & Related papers (2022-02-01T18:54:24Z) - Deep learning based mixed-dimensional GMM for characterizing variability
in CryoEM [0.0]
CryoEM provides direct visualization of individual macromolecules in different conformational and compositional states.
We present a machine learning algorithm to determine a conformational landscape for proteins or complexes.
We demonstrate this method on several different biomolecular systems to explore compositional and conformational changes at a range of scales.
arXiv Detail & Related papers (2021-01-25T19:05:23Z)
This list is automatically generated from the titles and abstracts of the papers in this site.
This site does not guarantee the quality of this site (including all information) and is not responsible for any consequences.