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

腾讯CDC
Microsoft Azure Blog
Microsoft Azure Blog
B
Blog
S
SegmentFault 最新的问题
WordPress大学
WordPress大学
P
Proofpoint News Feed
Hugging Face - Blog
Hugging Face - Blog
MyScale Blog
MyScale Blog
A
About on SuperTechFans
雷峰网
雷峰网
奇客Solidot–传递最新科技情报
奇客Solidot–传递最新科技情报
T
The Blog of Author Tim Ferriss
MongoDB | Blog
MongoDB | Blog
博客园 - 【当耐特】
The Cloudflare Blog
F
Fortinet All Blogs
小众软件
小众软件
博客园 - 三生石上(FineUI控件)
宝玉的分享
宝玉的分享
罗磊的独立博客
量子位
有赞技术团队
有赞技术团队
V
V2EX
Engineering at Meta
Engineering at Meta

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
Materials Discovery using Max K-Armed Bandit
Nobuaki Kikkawa, Hiroshi Ohno · 2022-12-16 · via stat.ML updates on arXiv.org

Search algorithms for the bandit problems are applicable in materials discovery. However, the objectives of the conventional bandit problem are different from those of materials discovery. The conventional bandit problem aims to maximize the total rewards, whereas materials discovery aims to achieve breakthroughs in material properties. The max K-armed bandit (MKB) problem, which aims to acquire the single best reward, matches with the discovery tasks better than the conventional bandit. Thus, here, we propose a search algorithm for materials discovery based on the MKB problem using a pseudo-value of the upper confidence bound of expected improvement of the best reward. This approach is pseudo-guaranteed to be asymptotic oracles that do not depends on the time horizon. In addition, compared with other MKB algorithms, the proposed algorithm has only one hyperparameter, which is advantageous in materials discovery. We applied the proposed algorithm to synthetic problems and molecular-design demonstrations using a Monte Carlo tree search. According to the results, the proposed algorithm stably outperformed other bandit algorithms in the late stage of the search process when the optimal arm of the MKB could not be determined based on its expectation reward.