惯性聚合 高效追踪和阅读你感兴趣的博客、新闻、科技资讯
阅读原文 在惯性聚合中打开

推荐订阅源

WordPress大学
WordPress大学
Jina AI
Jina AI
小众软件
小众软件
GbyAI
GbyAI
钛媒体:引领未来商业与生活新知
钛媒体:引领未来商业与生活新知
博客园 - 【当耐特】
D
DataBreaches.Net
腾讯CDC
V
Visual Studio Blog
博客园 - 叶小钗
B
Blog
Apple Machine Learning Research
Apple Machine Learning Research
T
The Blog of Author Tim Ferriss
S
SegmentFault 最新的问题
OSCHINA 社区最新新闻
OSCHINA 社区最新新闻
V
V2EX
博客园 - 三生石上(FineUI控件)
云风的 BLOG
云风的 BLOG
The Cloudflare Blog
MongoDB | Blog
MongoDB | Blog
有赞技术团队
有赞技术团队
U
Unit 42
博客园 - 司徒正美
博客园 - 聂微东

cs.DS updates on arXiv.org

PAC Learning with Bandit Feedback: Sharp Sample Complexity in the Realizable Setting Algorithms with Polynomially-Improved Approximation Factors for the $2 \rightarrow q$ Norm, and Applications A computational phase transition for learning-to-sample from Ising models Covering vertices by sequential stars Fermi-Dirac machines as quantizations of neurons A Comprehensive Evaluation of Vertex Elimination Algorithms for Algorithmic Differentiation A Tight Bound on Localization of Electrical Flows Optimal Dimension-Free Sampling for Regularized Classification Reducing the Randomness in Partition Oracles for Bounded Degree Minor-Free Graphs Beyond the Half-Approximation: Fair and Efficient Online Class Matching Efficient Uniform Sampling of Surjections via their Profiles Tractable Maximization of Budgeted Phylogenetic Diversity on Networks Utilizing Node Scanwidth Fairness in Aggregation: Optimal Top-$k$ and Improved Full Ranking Learning-Augmented Online Scheduling with Parsimonious Preemption Entropy Equivalence Testing Lumberjack: Better Differentially Private Random Forests through Heavy Hitter Detection in Trees The Secretary Problem with a Stochastic Precursor Polynomial-Time Robust Multiclass Linear Classification under Gaussian Marginals Efficient Banzhaf-Based Data Valuation for $k$-Nearest Neighbors Classification Block-Sphere Vector Quantization An Approximation Algorithm for Graph Label Selection Iterative Chow Filtering for Learning with Distribution Shift Complexity of Non-Log-Concave Sampling in Fisher Information Stochastic Matching via Local Sparsification Finite Sample Bounds for Learning with Score Matching What is Learnable in Valiant's Theory of the Learnable? Provable Quantization with Randomized Hadamard Transform Min-Max Optimization Requires Exponentially Many Queries Fast and Compact Graph Cuts for the Boykov-Kolmogorov Algorithm A proximal gradient algorithm for composite log-concave sampling
Maxent-Stress Optimization of 3D Biomolecular Models
Michael Wegner, Oskar Taubert, Alexander Schug, Henning Meyerhen · 2017-06-21 · via cs.DS updates on arXiv.org

Knowing a biomolecule's structure is inherently linked to and a prerequisite for any detailed understanding of its function. Significant effort has gone into developing technologies for structural characterization. These technologies do not directly provide 3D structures; instead they typically yield noisy and erroneous distance information between specific entities such as atoms or residues, which have to be translated into consistent 3D models. Here we present an approach for this translation process based on maxent-stress optimization. Our new approach extends the original graph drawing method for the new application's specifics by introducing additional constraints and confidence values as well as algorithmic components. Extensive experiments demonstrate that our approach infers structural models (i. e., sensible 3D coordinates for the molecule's atoms) that correspond well to the distance information, can handle noisy and error-prone data, and is considerably faster than established tools. Our results promise to allow domain scientists nearly-interactive structural modeling based on distance constraints.