Searcharxiv⌕ Search

arXiv subjects

Ole Winther

Publications and source records attributed to Ole Winther.

75 records · Page 5Linked to original sources

Predictive Active Set Selection Methods for Gaussian Processes

We propose an active set selection framework for Gaussian process classification for cases when the dataset is large enough to render its inference prohibitive. Our scheme consists of a two step alternating procedure of active set update rules and hyperparameter optimization based upon marginal likelihood maximization. The active set update rules rely on the ability of the predictive distributions of a Gaussian process classifier to estimate the relative contribution of a datapoint when being either included or removed from the model. This means that we can use it to include points with potentially high impact to the classifier decision process while removing those that are less relevant. We introduce two active set rules based on different criteria, the first one prefers a model with interpretable active set parameters whereas the second puts computational complexity first, thus a model with active set parameters that directly control its complexity. We also provide both theoretical and empirical support for our active set selection strategy being a good approximation of a full Gaussian process classifier. Our extensive experiments show that our approach can compete with state-of-the-art classification techniques with reasonable time complexity. Source code publicly available at http://cogsys.imm.dtu.dk/passgp.

stat.ML↗

Teaching computers to fold proteins

A new general algorithm for optimization of potential functions for protein folding is introduced. It is based upon gradient optimization of the thermodynamic stability of native folds of a training set of proteins with known structure. The iterative update rule contains two thermodynamic averages which are estimated by (generalized ensemble) Monte Carlo. We test the learning algorithm on a Lennard-Jones (LJ) force field with a torsional angle degrees-of-freedom and a single-atom side-chain. In a test with 24 peptides of known structure, none folded correctly with the initial potential functions, but two-thirds came within 3Å to their native fold after optimizing the potential functions.

cond-mat↗

Tractable approximations for probabilistic models: The adaptive TAP mean field approach

We develop an advanced mean field method for approximating averages in probabilistic data models that is based on the TAP approach of disorder physics. In contrast to conventional TAP, where the knowledge of the distribution of couplings between the random variables is required, our method adapts to the concrete couplings. We demonstrate the validity of our approach, which is sofar restricted to models with non-glassy behaviour, by replica calculations for a wide class of models as well as by simulations for a real data set.

cond-mat.dis-nn↗