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Molecule synthesis through machine learning is one of the fundamental problems in drug discovery. Current data-driven strategies employ one-step retrosynthesis models and search algorithms to predict synthetic routes in a top-bottom manner.…

Machine Learning · Computer Science 2024-06-05 Songtao Liu , Hanjun Dai , Yue Zhao , Peng Liu

Attempts at constraining theories of late time accelerated expansion often assume broad priors for the parameters in their phenomenological description. Focusing on shift-symmetric scalar-tensor theories with standard gravitational wave…

Cosmology and Nongalactic Astrophysics · Physics 2021-10-28 Dina Traykova , Emilio Bellini , Pedro G. Ferreira , Carlos García-García , Johannes Noller , Miguel Zumalacárregui

We propose to learn energy-based model (EBM) in the latent space of a generator model, so that the EBM serves as a prior model that stands on the top-down network of the generator model. Both the latent space EBM and the top-down network…

Machine Learning · Statistics 2020-10-30 Bo Pang , Tian Han , Erik Nijkamp , Song-Chun Zhu , Ying Nian Wu

We present an extensive comparison of models of structure formation with observations, based on linear and quasi-linear theory. We assume a critical matter density, and study both cold dark matter models and cold plus hot dark matter…

Astrophysics · Physics 2015-06-24 Andrew R Liddle , David H Lyth , R K Schaefer , Q Shafi , Pedro T P Viana

Constraints are a natural choice for prior information in Bayesian inference. In various applications, the parameters of interest lie on the boundary of the constraint set. In this paper, we use a method that implicitly defines a…

Statistics Theory · Mathematics 2022-09-27 Jasper Marijn Everink , Yiqiu Dong , Martin Skovgaard Andersen

In statistical applications, it is common to encounter parameters supported on a varying or unknown dimensional space. Examples include the fused lasso regression, the matrix recovery under an unknown low rank, etc. Despite the ease of…

Methodology · Statistics 2022-10-04 Maoran Xu , Hua Zhou , Yujie Hu , Leo L. Duan

The estimation of rare event probabilities plays a pivotal role in diverse fields. Our aim is to determine the probability of a hazard or system failure occurring when a quantity of interest exceeds a critical value. In our approach, the…

Methodology · Statistics 2025-04-11 Lea Friedli , David Ginsbourger , Arnaud Doucet , Niklas Linde

We investigate cosmological parameter inference and model selection from a Bayesian perspective. Type Ia supernova data from the Dark Energy Survey (DES-SN5YR) are used to test the $\Lambda$CDM, $w$CDM, and CPL cosmological models.…

Applications · Statistics 2025-12-12 Nikoloz Gigiberia

The main challenge in Bayesian models is to determine the posterior for the model parameters. Already, in models with only one or few parameters, the analytical posterior can only be determined in special settings. In Bayesian neural…

Machine Learning · Statistics 2021-06-02 Sefan Hörtling , Daniel Dold , Oliver Dürr , Beate Sick

This article addresses the issue of estimating observation parameters (response and error parameters) in inverse problems. The focus is on cases where regularization is introduced in a Bayesian framework and the prior is modeled by a…

Machine Learning · Statistics 2026-02-13 Jean-François Giovannelli

This chapter presents key concepts and theoretical results for analyzing estimation and inference in high-dimensional models. High-dimensional models are characterized by having a number of unknown parameters that is not vanishingly small…

Statistics Theory · Mathematics 2018-06-12 Alexandre Belloni , Victor Chernozhukov , Denis Chetverikov , Christian Hansen , Kengo Kato

We consider the problem of inference for parameters selected to report only after some algorithm, the canonical example being inference for model parameters after a model selection procedure. The conditional correction for selection…

Methodology · Statistics 2019-01-30 Jelena Markovic , Jonathan Taylor , Jeremy Taylor

We present a general Bayesian formalism for the definition of Figures of Merit (FoMs) quantifying the scientific return of a future experiment. We introduce two new FoMs for future experiments based on their model selection capabilities,…

Cosmology and Nongalactic Astrophysics · Physics 2015-05-20 R. Trotta , M. Kunz , A. R. Liddle

In designed experiments and surveys, known laws or design feat ures provide checks on the most relevant aspects of a model and identify the target parameters. In contrast, in most observational studies in the health and social sciences, the…

Methodology · Statistics 2010-01-18 Sander Greenland

Several problems in neuroimaging and beyond require inference on the parameters of multi-task sparse hierarchical regression models. Examples include M/EEG inverse problems, neural encoding models for task-based fMRI analyses, and climate…

Most applications of Bayesian Inference for parameter estimation and model selection in astrophysics involve the use of Monte Carlo techniques such as Markov Chain Monte Carlo (MCMC) and nested sampling. However, these techniques are time…

Instrumentation and Methods for Astrophysics · Physics 2022-01-26 Geetakrishnasai Gunapati , Anirudh Jain , P. K. Srijith , Shantanu Desai

We introduce efficient MCMC algorithms for Bayesian inference for single-factor models with correlated residuals where the residuals' distribution is a Gaussian graphical model. We call this family of models single-factor graphical models.…

Methodology · Statistics 2025-10-17 David Marcano , Adrian Dobra

We use rescaled Gaussian processes as prior models for functional parameters in nonparametric statistical models. We show how the rate of contraction of the posterior distributions depends on the scaling factor. In particular, we exhibit…

Statistics Theory · Mathematics 2009-09-29 Aad van der Vaart , Harry van Zanten

The start of LHC has motivated an effort to determine the relative probability of the different regions of the MSSM parameter space, taking into account the present, theoretical and experimental, wisdom about the model. Since the present…

High Energy Physics - Phenomenology · Physics 2014-11-18 M. E. Cabrera , J. A. Casas , R. Ruiz de Austri

Prior specification for nonparametric Bayesian inference involves the difficult task of quantifying prior knowledge about a parameter of high, often infinite, dimension. Realistically, a statistician is unlikely to have informed opinions…

Methodology · Statistics 2012-05-01 David C. Kessler , Peter D. Hoff , David B. Dunson
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