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De novo molecule generation can suffer from data inefficiency; requiring large amounts of training data or many sampled data points to conduct objective optimization. The latter is a particular disadvantage when combining deep generative…

Computational Engineering, Finance, and Science · Computer Science 2025-10-30 Morgan Thomas , Noel M. O'Boyle , Andreas Bender , Chris De Graaf

Functional mixed models are widely useful for regression analysis with dependent functional data, including longitudinal functional data with scalar predictors. However, existing algorithms for Bayesian inference with these models only…

Methodology · Statistics 2023-06-14 Thomas Y. Sun , Daniel R. Kowal

Markov chain Monte Carlo (MCMC) sampling is an important and commonly used tool for the analysis of hierarchical models. Nevertheless, practitioners generally have two options for MCMC: utilize existing software that generates a black-box…

The rapid development of computing power and efficient Markov Chain Monte Carlo (MCMC) simulation algorithms have revolutionized Bayesian statistics, making it a highly practical inference method in applied work. However, MCMC algorithms…

Methodology · Statistics 2018-09-21 Matias Quiroz , Mattias Villani , Robert Kohn , Minh-Ngoc Tran , Khue-Dung Dang

Markov-chain Monte Carlo sampling has become a standard technique for exploring the posterior distribution of cosmological parameters constrained by observations of CMB anisotropies. Given an infinite amount of time, any MCMC sampler will…

Astrophysics · Physics 2007-05-23 Anze Slosar , Michael Hobson

Sampling-based Model Predictive Control (MPC) is a flexible control framework that can reason about non-smooth dynamics and cost functions. Recently, significant work has focused on the use of machine learning to improve the performance of…

Robotics · Computer Science 2022-12-07 Jacob Sacks , Byron Boots

Markov chain Monte Carlo (MCMC) methods are ubiquitous tools for simulation-based inference in many fields but designing and identifying good MCMC samplers is still an open question. This paper introduces a novel MCMC algorithm, namely,…

In this paper, we present MCBench, a benchmark suite designed to assess the quality of Monte Carlo (MC) samples. The benchmark suite enables quantitative comparisons of samples by applying different metrics, including basic statistical…

Despite the recent progress in hyperparameter optimization (HPO), available benchmarks that resemble real-world scenarios consist of a few and very large problem instances that are expensive to solve. This blocks researchers and…

Machine Learning · Computer Science 2019-11-26 Aaron Klein , Zhenwen Dai , Frank Hutter , Neil Lawrence , Javier Gonzalez

Markov chain Monte Carlo (MCMC) is a sampling-based method for estimating features of probability distributions. MCMC methods produce a serially correlated, yet representative, sample from the desired distribution. As such it can be…

Computation · Statistics 2019-12-10 Dootika Vats , Nathan Robertson , James M Flegal , Galin L Jones

Recent advances in probabilistic modelling have led to a large number of simulation-based inference algorithms which do not require numerical evaluation of likelihoods. However, a public benchmark with appropriate performance metrics for…

Machine Learning · Statistics 2021-04-12 Jan-Matthis Lueckmann , Jan Boelts , David S. Greenberg , Pedro J. Gonçalves , Jakob H. Macke

Machine learning models $-$ now commonly developed to screen, diagnose, or predict health conditions $-$ are evaluated with a variety of performance metrics. An important first step in assessing the practical utility of a model is to…

Machine Learning · Statistics 2021-04-27 Andrew C. Miller , Leon A. Gatys , Joseph Futoma , Emily B. Fox

By facilitating the generation of samples from arbitrary probability distributions, Markov Chain Monte Carlo (MCMC) is, arguably, \emph{the} tool for the evaluation of Bayesian inference problems that yield non-standard posterior…

Computation · Statistics 2021-05-27 Peter L Green , Robert E Moore , Ryan J Jackson , Jinglai Li , Simon Maskell

In many real-world engineering systems, the performance or reliability of the system is characterised by a scalar parameter. The distribution of this performance parameter is important in many uncertainty quantification problems, ranging…

Methodology · Statistics 2022-10-03 Robert Millar , Jinglai Li , Hui Li

Markov Chain Monte Carlo (MCMC) methods for sampling probability density functions (combined with abundant computational resources) have transformed the sciences, especially in performing probabilistic inferences, or fitting models to data.…

Instrumentation and Methods for Astrophysics · Physics 2018-05-23 David W. Hogg , Daniel Foreman-Mackey

We propose a generic Markov Chain Monte Carlo (MCMC) algorithm to speed up computations for datasets with many observations. A key feature of our approach is the use of the highly efficient difference estimator from the survey sampling…

Methodology · Statistics 2017-08-03 Matias Quiroz , Mattias Villani , Robert Kohn

In this work, we empirically explore the question: how can we assess the quality of samples from some target distribution? We assume that the samples are provided by some valid Monte Carlo procedure, so we are guaranteed that the collection…

Machine Learning · Computer Science 2016-06-21 Arjumand Masood , Weiwei Pan , Finale Doshi-Velez

Reliable and robust evaluation methods are a necessary first step towards developing machine learning models that are themselves robust and reliable. Unfortunately, current evaluation protocols typically used to assess classifiers fail to…

Machine Learning · Computer Science 2025-05-26 Michael W. Spratling

Statistical samples, in order to be representative, have to be drawn from a population in a random and unbiased way. Nevertheless, it is common practice in the field of model-based diagnosis to make estimations from (biased) best-first…

Artificial Intelligence · Computer Science 2022-08-05 Patrick Rodler , Fatima Elichanova

Constrained decoding enables Language Models (LMs) to produce samples that provably satisfy hard constraints. However, existing constrained-decoding approaches often distort the underlying model distribution, a limitation that is especially…

Artificial Intelligence · Computer Science 2025-06-09 Emmanuel Anaya Gonzalez , Sairam Vaidya , Kanghee Park , Ruyi Ji , Taylor Berg-Kirkpatrick , Loris D'Antoni
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