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

博客园 - 三生石上(FineUI控件)
博客园 - 叶小钗
博客园 - 聂微东
博客园 - 司徒正美
Hugging Face - Blog
Hugging Face - Blog
让小产品的独立变现更简单 - ezindie.com
让小产品的独立变现更简单 - ezindie.com
freeCodeCamp Programming Tutorials: Python, JavaScript, Git & More
Google DeepMind News
Google DeepMind News
Recent Announcements
Recent Announcements
IT之家
IT之家
J
Java Code Geeks
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
I
InfoQ
爱范儿
爱范儿
Vercel News
Vercel News
Apple Machine Learning Research
Apple Machine Learning Research
阮一峰的网络日志
阮一峰的网络日志
博客园 - Franky
U
Unit 42
酷 壳 – CoolShell
酷 壳 – CoolShell
腾讯CDC
F
Fortinet All Blogs
V
Visual Studio Blog
人人都是产品经理
人人都是产品经理

stat updates on arXiv.org

A Refined Generalization Analysis for Extreme Multi-class Supervised Contrastive Representation Learning Ensemble Distributionally Robust Bayesian Optimisation The Proxy Presumption: From Semantic Embeddings to Valid Social Measures Modulated learning for private and distributed regression with just a single sample per client device Query-efficient model evaluation using cached responses Functional-prior-based approaches to Bayesian PDE-constrained inversion using physics-informed neural networks Optimal Experiments for Partial Causal Effect Identification Order-Agnostic Autoregressive Modelling with Missing Data Grokking or Glitching? How Low-Precision Drives Slingshot Loss Spikes Tuning Derivatives for Causal Fairness in Machine Learning Spherical Flows for Sampling Categorical Data Bayesian Rain Field Reconstruction using Commercial Microwave Links and Diffusion Model Priors GRALIS: A Unified Canonical Framework for Linear Attribution Methods via Riesz Representation Sharp Capacity Thresholds in Linear Associative Memory: From Winner-Take-All to Listwise Retrieval Unified Framework of Distributional Regret in Multi-Armed Bandits and Reinforcement Learning Jacobian-Velocity Bounds for Deployment Risk Under Covariate Drift Self-Attention as Transport: Limits of Symmetric Spectral Diagnostics Perturbation is All You Need for Extrapolating Language Models Adapt or Forget: Provable Tradeoffs Between Adam and SGD in Nonstationary Optimization Realizable Bayes-Consistency for General Metric Losses Graph Convolutional Support Vector Regression for Robust Spatiotemporal Forecasting of Urban Air Pollution Segmenting Human-LLM Co-authored Text via Change Point Detection Stochastic Schrödinger Diffusion Models for Pure-State Ensemble Generation Understanding Self-Supervised Learning via Latent Distribution Matching The Geometric Mechanics of Contrastive Representation Learning: Alignment Potentials, Entropic Dispersion, and Cross-modal Divergence Imbalanced Classification under Capacity Constraints On the Spectral Structure and Objective Equivalence of Orthogonal Multilabel Fisher Discriminants Partially Observed Structural Causal Models First-Order Efficiency for Probabilistic Value Estimation via A Statistical Viewpoint Robust and Fast Training via Per-Sample Clipping
Consensus-based adaptive sampling and approximation for h...
Liyao Lyu, Huan Lei · 2023-11-09 · via stat updates on arXiv.org

We present a consensus-based framework that unifies phase space exploration with posterior-residual-based adaptive sampling for surrogate construction in high-dimensional energy landscapes. Unlike standard approximation tasks where sampling points can be freely queried, physical systems with complex energy landscapes such as molecular dynamics (MD) do not have direct access to arbitrary sampling regions due to the physical constraints and energy barriers; the surrogate construction further relies on the dynamical exploration of phase space, posing a significant numerical challenge. We formulate the problem as a minimax optimization that jointly adapts both the surrogate approximation and residual-enhanced sampling. The construction of free energy surfaces (FESs) for high-dimensional collective variables (CVs) of MD systems is used as a motivating example to illustrate the essential idea. Specifically, the maximization step establishes a stochastic interacting particle system to impose adaptive sampling through both exploitation of a Laplace approximation of the max-residual region and exploration of uncharted phase space via temperature control. The minimization step updates the FES surrogate with the new sample set. Numerical results demonstrate the effectiveness of the present approach for biomolecular systems with up to 30 CVs. While we focus on the FES construction, the developed framework is general for efficient surrogate construction for complex systems with high-dimensional energy landscapes.