On the Complexity of the Interlace Polynomial

We consider the two-variable interlace polynomial introduced by Arratia, Bollobas and Sorkin (2004). We develop graph transformations which allow us to derive point-to-point reductions for the interlace polynomial. Exploiting these reductions we obtain new results concerning the computational complexity of evaluating the interlace polynomial at a fixed point. Regarding exact evaluation, we prove that the interlace polynomial is #P-hard to evaluate at every point of the plane, except on one line, where it is trivially polynomial time computable, and four lines, where the complexity is still open. This solves a problem posed by Arratia, Bollobas and Sorkin (2004). In particular, three specializations of the two-variable interlace polynomial, the vertex-nullity interlace polynomial, the vertex-rank interlace polynomial and the independent set polynomial, are almost everywhere #P-hard to evaluate, too. For the independent set polynomial, our reductions allow us to prove that it is even hard to approximate at any point except at 0.Comment: 18 pages, 1 figure; new graph transformation (adding cycles) solves some unknown points, error in the statement of the inapproximability result fixed; a previous version has appeared in the proceedings of STACS 200

On Approximate Nonlinear Gaussian Message Passing On Factor Graphs

Factor graphs have recently gained increasing attention as a unified framework for representing and constructing algorithms for signal processing, estimation, and control. One capability that does not seem to be well explored within the factor graph tool kit is the ability to handle deterministic nonlinear transformations, such as those occurring in nonlinear filtering and smoothing problems, using tabulated message passing rules. In this contribution, we provide general forward (filtering) and backward (smoothing) approximate Gaussian message passing rules for deterministic nonlinear transformation nodes in arbitrary factor graphs fulfilling a Markov property, based on numerical quadrature procedures for the forward pass and a Rauch-Tung-Striebel-type approximation of the backward pass. These message passing rules can be employed for deriving many algorithms for solving nonlinear problems using factor graphs, as is illustrated by the proposition of a nonlinear modified Bryson-Frazier (MBF) smoother based on the presented message passing rules

On the Complexity of the Interlace Polynomial

We consider the two-variable interlace polynomial introduced by Arratia, Bollob`as and Sorkin (2004). We develop two graph transformations which allow us to derive point-to-point reductions for the interlace polynomial. Exploiting these reductions we obtain new results concerning the computational complexity of evaluating the interlace polynomial at a fixed point. Regarding exact evaluation, we prove that the interlace polynomial is #P-hard to evaluate at every point of the plane, except at one line, where it is trivially polynomial time computable, and four lines and two points, where the complexity mostly is still open. This solves a problem posed by Arratia, Bollob`as and Sorkin (2004). In particular, we observe that three specializations of the two-variable interlace polynomial, the vertex-nullity interlace polynomial, the vertex-rank interlace polynomial and the independent set polynomial, are almost everywhere #P-hard to evaluate, too. For the independent set polynomial, our reductions allow us to prove that it is even hard to approximate at every point except at $-1$ and~$0$

Controlled exploration of chemical space by machine learning of coarse-grained representations

The size of chemical compound space is too large to be probed exhaustively. This leads high-throughput protocols to drastically subsample and results in sparse and non-uniform datasets. Rather than arbitrarily selecting compounds, we systematically explore chemical space according to the target property of interest. We first perform importance sampling by introducing a Markov chain Monte Carlo scheme across compounds. We then train an ML model on the sampled data to expand the region of chemical space probed. Our boosting procedure enhances the number of compounds by a factor 2 to 10, enabled by the ML model's coarse-grained representation, which both simplifies the structure-property relationship and reduces the size of chemical space. The ML model correctly recovers linear relationships between transfer free energies. These linear relationships correspond to features that are global to the dataset, marking the region of chemical space up to which predictions are reliable---a more robust alternative to the predictive variance. Bridging coarse-grained simulations with ML gives rise to an unprecedented database of drug-membrane insertion free energies for 1.3 million compounds.Comment: 9 pages, 5 figure

Wormholes Immersed in Rotating Matter

We demonstrate that rotating matter sets the throat of an Ellis wormhole into rotation, allowing for wormholes which possess full reflection symmetry with respect to the two asymptotically flat spacetime regions. We analyze the properties of this new type of rotating wormholes and show that the wormhole geometry can change from a single throat to a double throat configuration. We further discuss the ergoregions and the lightring structure of these wormholes.Comment: 8 pages, 5 figue