6 accepted papers
Estimating relative free energy differences between multiple thermodynamic states lies at the core of numerous problems in computational biochemistry. Traditional estimators, such as Free Energy Perturbation and its non-equilibrium counterpart based on the Jarzynski equality, rely on defining a swit…
Stochastic-gradient MCMC methods enable scalable Bayesian posterior sampling but often suffer from sensitivity to minibatch size and gradient noise. To address this, we propose Stochastic Gradient Lattice Random Walk (SGLRW), an extension of the Lattice Random Walk discretization. Unlike conventiona…
We consider the problem of sampling transition paths between two given metastable states of a molecular system, eg. a folded and unfolded protein or products and reactants of a chemical reaction. Due to the existence of high energy barriers separating the states, these transition paths are unlikely…
We focus on the problem of efficient sampling and learning of probability densities by incorporating symmetries in probabilistic models. We first introduce Equivariant Stein Variational Gradient Descent algorithm -- an equivariant sampling method based on Stein's identity for sampling from densities…
Methods for adversarial robustness certification aim to provide an upper bound on the test error of a classifier under adversarial manipulation of its input. Current certification methods are computationally expensive and limited to attacks that optimize the manipulation with respect to a norm. We o…
Abstract Neural networks are state-of-the-art classification approaches but are generally difficult to interpret. This issue can be partly alleviated by constructing a precise decision process within the neural network. In this work, a network architecture, denoted as Classification-By-Components ne…