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

U
Unit 42
Microsoft Azure Blog
Microsoft Azure Blog
Engineering at Meta
Engineering at Meta
博客园 - 【当耐特】
人人都是产品经理
人人都是产品经理
Cyber Security Advisories - MS-ISAC
Cyber Security Advisories - MS-ISAC
WordPress大学
WordPress大学
有赞技术团队
有赞技术团队
Blog — PlanetScale
Blog — PlanetScale
酷 壳 – CoolShell
酷 壳 – CoolShell
aimingoo的专栏
aimingoo的专栏
Jina AI
Jina AI
小众软件
小众软件
博客园 - 叶小钗
MongoDB | Blog
MongoDB | Blog
大猫的无限游戏
大猫的无限游戏
博客园 - 聂微东
Y
Y Combinator Blog
云风的 BLOG
云风的 BLOG
I
InfoQ
OSCHINA 社区最新新闻
OSCHINA 社区最新新闻
Martin Fowler
Martin Fowler
P
Proofpoint News Feed
MyScale Blog
MyScale Blog

math.PR updates on arXiv.org

Visibility in the Boolean Model on Harmonic Manifolds Global estimates on the Brenier map Geodesics and Wandering Exponents in Brochette First-Passage Percolation State-dependent inverse-subordinator time changes of regenerative processes: Excursion structure and multiscale occupation-time limits Randomly twisted transfer operators and singular values statistics Generalized Bessel-Dunkl diffusions An almost sure invariance principle for the Takagi-van der Waerden class functions Central limit theorems for high dimensional lattice polytopes: cosmological polytopes Convergence rate estimates for semigroups and heat kernels associated with resistance forms Second-order Poincaré inequalities and localization on the Poisson space Maximum Probability of Independence in Transitive Matroids On global solutions to the semidiscrete stochastic heat equation The Poisson Tail Conjecture for primes in short intervals A Complete Spectral Analysis of the CEV Operator with Applications to Arbitrage Holographic functions and neural networks From Betting to Empirical Bernstein LIL Concentration of General Stochastic Approximation Under Heavy-Tailed Markovian Noise Pointwise Generalization in Deep Neural Networks Bayesian Latent Space Models for Graphs Are Misspecified: Toward Robust Inference via Generalized Posteriors Wasserstein bounds for denoising diffusion probabilistic models via the Föllmer process A note on connections between the Föllmer process and the denoising diffusion probabilistic model Simple Approximation and Derivative Free Inference-Time Scaling for Diffusion Models via Sequential Monte Carlo on Path Measures Diffusion-Based Stochastic Operator Networks for Uncertainty Quantification in Stochastic Partial Differential Equations A Fourier perspective on the learning dynamics of neural networks: from sample complexities to mechanistic insights Propagation of Chaos in Contextual Flow Maps Dimension-Uniform Discretization Analysis of Preconditioned Annealed Langevin Dynamics for Multimodal Gaussian Mixtures $α$-TCAV: A Unified Framework for Testing with Concept Activation Vectors Scaling Laws from Sequential Feature Recovery: A Solvable Hierarchical Model On the Limits of Latent Reuse in Diffusion Models State-of-art minibatches via novel DPP kernels: discretization, wavelets, and rough objectives
Coarse-graining Molecular Systems by Spectral Matching
Feliks Nüske, Lorenzo Boninsegna, Cecilia Clementi · 2019-04-16 · via math.PR updates on arXiv.org

Coarse-graining has become an area of tremendous importance within many different research fields. For molecular simulation, coarse-graining bears the promise of finding simplified models such that long-time simulations of large-scale systems become computationally tractable. While significant progress has been made in tuning thermodynamic properties of reduced models, it remains a key challenge to ensure that relevant kinetic properties are retained by coarse-grained dynamical systems. In this study, we focus on data-driven methods to preserve the rare-event kinetics of the original system, and make use of their close connection to the low-lying spectrum of the system's generator. Building on work by Crommelin and Vanden-Eijnden, SIAM Multiscale Model. Simul. (2011), we present a general framework, called spectral matching, which directly targets the generator's leading eigenvalue equations when learning parameters for coarse-grained models. We discuss different parametric models for effective dynamics and derive the resulting data-based regression problems. We show that spectral matching can be used to learn effective potentials which retain the slow dynamics, but also to correct the dynamics induced by existing techniques, such as force matching.