We introduce a novel geometry-informed irreversible perturbation that accelerates convergence of the Langevin algorithm for Bayesian computation. It is well documented that there exist perturbations to the Langevin dynamics that preserve its invariant measure while accelerating its convergence. Irreversible perturbations and reversible perturbations (such as Riemannian manifold Langevin dynamics (RMLD)) have separately been shown to improve the performance of Langevin samplers. We consider these two perturbations simultaneously by presenting a novel form of irreversible perturbation for RMLD that is informed by the underlying geometry. Through numerical examples, we show that this new irreversible perturbation can improve estimation performance over irreversible perturbations that do not take the geometry into account. Moreover we demonstrate that irreversible perturbations generally can be implemented in conjunction with the stochastic gradient version of the Langevin algorithm. Lastly, while continuous-time irreversible perturbations cannot impair the performance of a Langevin estimator, the situation can sometimes be more complicated when discretization is considered. To this end, we describe a discrete-time example in which irreversibility increases both the bias and variance of the resulting estimator.
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http://dx.doi.org/10.1007/s11222-022-10147-6 | DOI Listing |
Adv Sci (Weinh)
December 2024
Department of Occupational Medical and Environmental Health, Key Laboratory of Modern Toxicology of Ministry of Education, Center for Global Health, School of Public Health, Nanjing Medical University, Nanjing, 211166, China.
Silicosis is a fatal occupational pulmonary disease that is characterized by irreversible replacement of lung parenchyma by aberrant Exracellular matrix (ECM). Metabolic reprogramming is a crucial mechanism for fibrosis. However, how the metabolic rewiring shifts the ECM homeostasis toward overaccumulation remains unclear.
View Article and Find Full Text PDFChemphyschem
December 2024
Clausius-Institut für Physikalische und Theoretische Chemie, Rheinische Friedrich-Wilhelms-Universität Bonn, Wegelerstrasse 12, 53115, Bonn.
Infrared probes are chemical moieties whose vibrational modes are used to obtain spectroscopic information about structural dynamics of complex systems; in particular, of biomacromolecules. Here, we explore the vibrational spectroscopy and dynamics of a reagent, 3-(4-azidophenyl)propiolonitrile (AzPPN), for selectively tagging thiols in protein environments with a multifunctional infrared probe containing both, an azide and a nitrile chromophore. The linear infrared spectrum of AzPPN is heavily perturbed in the antisymmetric azide stretching region as a result of accidental Fermi resonances.
View Article and Find Full Text PDFHum Mol Genet
November 2024
Gyroscope Therapeutics Limited, A Novartis Company, Rolling Stock Yard, 188 York Way, London, N7 9AS, United Kingdom.
Chem Sci
January 2025
Department of Chemistry, University at Albany, State University of New York Albany NY 12222 USA
Front Immunol
November 2024
Hexislab Limited, The Catalyst, Newcastle Upon Tyne, United Kingdom.
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