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Atomistic modelling of phase transitions, chemical reactions, or other rare events that involve overcoming high free energy barriers usually entails prohibitively long simulation times. Introducing a bias potential as a function of an…

Computational Physics · Physics 2019-11-06 Federico Giberti , Bingqing Cheng , Gareth Aneurin Tribello , Michele Ceriotti

Simulated annealing - moving from a tractable distribution to a distribution of interest via a sequence of intermediate distributions - has traditionally been used as an inexact method of handling isolated modes in Markov chain samplers.…

Computational Physics · Physics 2007-05-23 Radford M. Neal

Random forests are one of the most popular machine learning methods due to their accuracy and variable importance assessment. However, random forests only provide variable importance in a global sense. There is an increasing need for such…

Methodology · Statistics 2021-03-25 Joshua Daniel Loyal , Ruoqing Zhu , Yifan Cui , Xin Zhang

We propose a novel adaptive importance sampling algorithm which incorporates Stein variational gradient decent algorithm (SVGD) with importance sampling (IS). Our algorithm leverages the nonparametric transforms in SVGD to iteratively…

Machine Learning · Statistics 2017-07-26 Jun Han , Qiang Liu

Composite likelihood estimation has an important role in the analysis of multivariate data for which the full likelihood function is intractable. An important issue in composite likelihood inference is the choice of the weights associated…

Methodology · Statistics 2015-12-15 Davide Ferrari , Chao Zheng

Training neural samplers directly from unnormalized densities without access to target distribution samples presents a significant challenge. A critical desideratum in these settings is achieving comprehensive mode coverage, ensuring the…

Machine Learning · Computer Science 2025-05-27 Chenguang Wang , Xiaoyu Zhang , Kaiyuan Cui , Weichen Zhao , Yongtao Guan , Tianshu Yu

Uniform sampling of training data has been commonly used in traditional stochastic optimization algorithms such as Proximal Stochastic Gradient Descent (prox-SGD) and Proximal Stochastic Dual Coordinate Ascent (prox-SDCA). Although uniform…

Machine Learning · Statistics 2015-01-05 Peilin Zhao , Tong Zhang

We propose an empirical measure of the approximate accuracy of feature importance estimates in deep neural networks. Our results across several large-scale image classification datasets show that many popular interpretability methods…

Machine Learning · Computer Science 2019-11-06 Sara Hooker , Dumitru Erhan , Pieter-Jan Kindermans , Been Kim

We present a complete framework for determining the asymptotic (or logarithmic) efficiency of estimators of large deviation probabilities and rate functions based on importance sampling. The framework relies on the idea that importance…

Statistical Mechanics · Physics 2021-10-26 Arnaud Guyader , Hugo Touchette

Generative Adversarial Networks (GAN) training process, in most cases, apply Uniform or Gaussian sampling methods in the latent space, which probably spends most of the computation on examples that can be properly handled and easy to…

Machine Learning · Computer Science 2022-12-19 Shiyu Yi , Donglin Zhan , Wenqing Zhang , Denglin Jiang , Kang An , Hao Wang

A data set sampled from a certain population is biased if the subgroups of the population are sampled at proportions that are significantly different from their underlying proportions. Training machine learning models on biased data sets…

Machine Learning · Computer Science 2021-08-30 Jing An , Lexing Ying , Yuhua Zhu

The basic idea of importance sampling is to use independent samples from a proposal measure in order to approximate expectations with respect to a target measure. It is key to understand how many samples are required in order to guarantee…

Computation · Statistics 2017-01-17 S. Agapiou , O. Papaspiliopoulos , D. Sanz-Alonso , A. M. Stuart

Data assimilation algorithms estimate the state of a dynamical system from partial observations, where the successful performance of these algorithms hinges on costly parameter tuning and on employing an accurate model for the dynamics.…

Machine Learning · Statistics 2026-03-24 Melissa Adrian , Daniel Sanz-Alonso , Rebecca Willett

Modern deep neural networks can easily overfit to biased training data containing corrupted labels or class imbalance. Sample re-weighting methods are popularly used to alleviate this data bias issue. Most current methods, however, require…

Machine Learning · Computer Science 2023-05-02 Jun Shu , Xiang Yuan , Deyu Meng , Zongben Xu

We introduce data structures for solving robust regression through stochastic gradient descent (SGD) by sampling gradients with probability proportional to their norm, i.e., importance sampling. Although SGD is widely used for large scale…

Machine Learning · Computer Science 2022-07-19 Sepideh Mahabadi , David P. Woodruff , Samson Zhou

In the context of unsupervised learning, effective clustering plays a vital role in revealing patterns and insights from unlabeled data. However, the success of clustering algorithms often depends on the relevance and contribution of…

Machine Learning · Computer Science 2025-03-18 Fabian Galis , Darian Onchis

In the study of natural and artificial complex systems, responses that are not completely determined by the considered decision variables are commonly modelled probabilistically, resulting in response distributions varying across decision…

Methodology · Statistics 2021-10-07 Athénaïs Gautier , David Ginsbourger , Guillaume Pirot

The density of states of continuous models is known to span many orders of magnitudes at different energies due to the small volume of phase space near the ground state. Consequently, the traditional Wang-Landau sampling which uses the same…

Statistical Mechanics · Physics 2013-11-20 Yang Wei Koh , Hwee Kuan Lee , Yutaka Okabe

We propose a general and scalable approximate sampling strategy for probabilistic models with discrete variables. Our approach uses gradients of the likelihood function with respect to its discrete inputs to propose updates in a…

Machine Learning · Computer Science 2021-06-08 Will Grathwohl , Kevin Swersky , Milad Hashemi , David Duvenaud , Chris J. Maddison

We present an importance sampling algorithm that can produce realisations of Markovian epidemic models that exactly match observations, taken to be the number of a single event type over a period of time. The importance sampling can be used…

Populations and Evolution · Quantitative Biology 2018-08-16 Andrew J. Black