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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
Extrapolation to complete basis-set limit in density-func...
Daniel T. Speckhard, Christian Carbogno, Luca Ghiringhelli, Sven · 2023-03-26 · via stat.ML updates on arXiv.org

The numerical precision of density-functional-theory (DFT) calculations depends on a variety of computational parameters, one of the most critical being the basis-set size. The ultimate precision is reached with an infinitely large basis set, i.e., in the limit of a complete basis set (CBS). Our aim in this work is to find a machine-learning model that extrapolates finite basis-size calculations to the CBS limit. We start with a data set of 63 binary solids investigated with two all-electron DFT codes, exciting and FHI-aims, which employ very different types of basis sets. A quantile-random-forest model is used to estimate the total-energy correction with respect to a fully converged calculation as a function of the basis-set size. The random-forest model achieves a symmetric mean absolute percentage error of lower than 25% for both codes and outperforms previous approaches in the literature. Our approach also provides prediction intervals, which quantify the uncertainty of the models' predictions.