Bayesian protein superposition using Hamiltonian Monte Carlo

Publikation: Bidrag til bog/antologi/rapportKonferencebidrag i proceedingsForskningfagfællebedømt

Optimally superimposing protein structures is essential to study their structure, function, dynamics and evolution. We present THESEUS NUTS (No U-Turn Sampler), a Bayesian version of the THESEUS model [1] -[3] which relies on maximum likelihood estimation. The probabilistic model interprets each protein as a rotated and translated noisy observation of a latent mean structure. Unlike conventional methods [4], THESEUS takes into account the differences in correlations between the atoms in the structure. This paper extends the previous THESEUS MAP (Maximum A Posteriori) model, [5] to full Bayesian inference by making use of the iterative NUTS [6], a Hamiltonian Monte Carlo method. The model delivers consistent results and is computationally efficient thanks to its implementation in the probabilistic programming language NumpPyro [7], [8] which in turn relies upon JAX [9], a system for high-performance machine learning.

OriginalsprogEngelsk
TitelProceedings - IEEE 20th International Conference on Bioinformatics and Bioengineering, BIBE 2020
ForlagIEEE
Publikationsdatookt. 2020
Sider1-11
Artikelnummer9288019
ISBN (Elektronisk)9781728195742
DOI
StatusUdgivet - okt. 2020
Begivenhed20th IEEE International Conference on Bioinformatics and Bioengineering, BIBE 2020 - Virtual, Cincinnati, USA
Varighed: 26 okt. 202028 okt. 2020

Konference

Konference20th IEEE International Conference on Bioinformatics and Bioengineering, BIBE 2020
LandUSA
ByVirtual, Cincinnati
Periode26/10/202028/10/2020

ID: 255836764