Time step rescaling recovers continuous-time dynamical properties for discrete-time Langevin integration of nonequilibrium systems

When simulating molecular systems using deterministic equations of motion (e.g., Newtonian dynamics), such equations are generally numerically integrated according to a well-developed set of algorithms that share commonly agreed-upon desirable properties. However, for stochastic equations of motion (e.g., Langevin dynamics), there is still broad disagreement over which integration algorithms are most appropriate. While multiple desiderata have been proposed throughout the literature, consensus on which criteria are important is absent, and no published integration scheme satisfies all desiderata simultaneously. Additional nontrivial complications stem from simulating systems driven out of equilibrium using existing stochastic integration schemes in conjunction with recently-developed nonequilibrium fluctuation theorems. Here, we examine a family of discrete time integration schemes for Langevin dynamics, assessing how each member satisfies a variety of desiderata that have been enumerated in prior efforts to construct suitable Langevin integrators. We show that the incorporation of a novel time step rescaling in the deterministic updates of position and velocity can correct a number of dynamical defects in these integrators. Finally, we identify a particular splitting that has essentially universally appropriate properties for the simulation of Langevin dynamics for molecular systems in equilibrium, nonequilibrium, and path sampling contexts.Comment: 15 pages, 2 figures, and 2 table

A New Perspective and Extension of the Gaussian Filter

The Gaussian Filter (GF) is one of the most widely used filtering algorithms; instances are the Extended Kalman Filter, the Unscented Kalman Filter and the Divided Difference Filter. GFs represent the belief of the current state by a Gaussian with the mean being an affine function of the measurement. We show that this representation can be too restrictive to accurately capture the dependences in systems with nonlinear observation models, and we investigate how the GF can be generalized to alleviate this problem. To this end, we view the GF from a variational-inference perspective. We analyse how restrictions on the form of the belief can be relaxed while maintaining simplicity and efficiency. This analysis provides a basis for generalizations of the GF. We propose one such generalization which coincides with a GF using a virtual measurement, obtained by applying a nonlinear function to the actual measurement. Numerical experiments show that the proposed Feature Gaussian Filter (FGF) can have a substantial performance advantage over the standard GF for systems with nonlinear observation models.Comment: Will appear in Robotics: Science and Systems (R:SS) 201

Inapproximability of Truthful Mechanisms via Generalizations of the VC Dimension

Algorithmic mechanism design (AMD) studies the delicate interplay between computational efficiency, truthfulness, and optimality. We focus on AMD's paradigmatic problem: combinatorial auctions. We present a new generalization of the VC dimension to multivalued collections of functions, which encompasses the classical VC dimension, Natarajan dimension, and Steele dimension. We present a corresponding generalization of the Sauer-Shelah Lemma and harness this VC machinery to establish inapproximability results for deterministic truthful mechanisms. Our results essentially unify all inapproximability results for deterministic truthful mechanisms for combinatorial auctions to date and establish new separation gaps between truthful and non-truthful algorithms

Making AI Meaningful Again

Artificial intelligence (AI) research enjoyed an initial period of enthusiasm in the 1970s and 80s. But this enthusiasm was tempered by a long interlude of frustration when genuinely useful AI applications failed to be forthcoming. Today, we are experiencing once again a period of enthusiasm, fired above all by the successes of the technology of deep neural networks or deep machine learning. In this paper we draw attention to what we take to be serious problems underlying current views of artificial intelligence encouraged by these successes, especially in the domain of language processing. We then show an alternative approach to language-centric AI, in which we identify a role for philosophy