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

雷峰网
雷峰网
MongoDB | Blog
MongoDB | Blog
D
Docker
Martin Fowler
Martin Fowler
人人都是产品经理
人人都是产品经理
GbyAI
GbyAI
Jina AI
Jina AI
酷 壳 – CoolShell
酷 壳 – CoolShell
M
MIT News - Artificial intelligence
腾讯CDC
阮一峰的网络日志
阮一峰的网络日志
H
Hackread – Cybersecurity News, Data Breaches, AI and More
N
Netflix TechBlog - Medium
B
Blog RSS Feed
云风的 BLOG
云风的 BLOG
Blog — PlanetScale
Blog — PlanetScale
Vercel News
Vercel News
The Cloudflare Blog
freeCodeCamp Programming Tutorials: Python, JavaScript, Git & More
有赞技术团队
有赞技术团队
G
Google Developers Blog
Stack Overflow Blog
Stack Overflow Blog
I
InfoQ
U
Unit 42

stat.ML updates on arXiv.org

Adaptive multi-fidelity optimization with fast learning rates Enhancing AI and Dynamical Subseasonal Forecasts with Probabilistic Bias Correction Sample Complexity Bounds for Stochastic Shortest Path with a Generative Model The Harder Path: Last Iterate Convergence for Uncoupled Learning in Zero-Sum Games with Bandit Feedback Stylistic-STORM (ST-STORM) : Perceiving the Semantic Nature of Appearance Collective Kernel EFT for Pre-activation ResNets PRIM-cipal components analysis One-Shot Generative Flows: Existence and Obstructions Structural interpretability in SVMs with truncated orthogonal polynomial kernels Amortized Optimal Transport from Sliced Potentials MinShap: A Modified Shapley Value Approach for Feature Selection Unsupervised feature selection using Bayesian Tucker decomposition Multi-User mmWave Beam and Rate Adaptation via Combinatorial Satisficing Bandits Best of both worlds: Stochastic & adversarial best-arm identification Scalable Model-Based Clustering with Sequential Monte Carlo Expert-Guided Class-Conditional Goodness-of-Fit Scores for Interpretable Classification with Informative Missingness: An Application to Seismic Monitoring Lightweight Geometric Adaptation for Training Physics-Informed Neural Networks Gating Enables Curvature: A Geometric Expressivity Gap in Attention Zeroth-Order Optimization at the Edge of Stability Differentially Private Conformal Prediction CLion: Efficient Cautious Lion Optimizer with Enhanced Generalization Generative Augmented Inference Improving Machine Learning Performance with Synthetic Augmentation PAC-MCTS: Bias-Aware Pruning for Robust LLM-Guided Search and Planning Path-Sampled Integrated Gradients Heat and Matérn Kernels on Matchings Doubly Outlier-Robust Online Infinite Hidden Markov Model Momentum Further Constrains Sharpness at the Edge of Stochastic Stability Multistage Conditional Compositional Optimization BOAT: Navigating the Sea of In Silico Predictors for Antibody Design via Multi-Objective Bayesian Optimization
Generative methods for sampling transition paths in molec...
Tony Lelièvre, Geneviève Robin, Inass Sekkat, Gabriel Stoltz, Ga · 2022-05-06 · via stat.ML updates on arXiv.org

Molecular systems often remain trapped for long times around some local minimum of the potential energy function, before switching to another one -- a behavior known as metastability. Simulating transition paths linking one metastable state to another one is difficult by direct numerical methods. In view of the promises of machine learning techniques, we explore in this work two approaches to more efficiently generate transition paths: sampling methods based on generative models such as variational autoencoders, and importance sampling methods based on reinforcement learning.