A spacetime not characterised by its invariants is of aligned type II

By using invariant theory we show that a (higher-dimensional) Lorentzian metric that is not characterised by its invariants must be of aligned type II; i.e., there exists a frame such that all the curvature tensors are simultaneously of type II. This implies, using the boost-weight decomposition, that for such a metric there exists a frame such that all positive boost-weight components are zero. Indeed, we show a more general result, namely that any set of tensors which is not characterised by its invariants, must be of aligned type II. This result enables us to prove a number of related results, among them the algebraic VSI conjecture.Comment: 14pages, CQG to appea

Metrics With Vanishing Quantum Corrections

We investigate solutions of the classical Einstein or supergravity equations that solve any set of quantum corrected Einstein equations in which the Einstein tensor plus a multiple of the metric is equated to a symmetric conserved tensor $T_{\mu \nu}$ constructed from sums of terms the involving contractions of the metric and powers of arbitrary covariant derivatives of the curvature tensor. A classical solution, such as an Einstein metric, is called {\it universal} if, when evaluated on that Einstein metric, $T_{\mu \nu}$ is a multiple of the metric. A Ricci flat classical solution is called {\it strongly universal} if, when evaluated on that Ricci flat metric, $T_{\mu \nu}$ vanishes. It is well known that pp-waves in four spacetime dimensions are strongly universal. We focus attention on a natural generalisation; Einstein metrics with holonomy ${\rm Sim} (n-2)$ in which all scalar invariants are zero or constant. In four dimensions we demonstrate that the generalised Ghanam-Thompson metric is weakly universal and that the Goldberg-Kerr metric is strongly universal; indeed, we show that universality extends to all 4-dimensional ${\rm Sim}(2)$ Einstein metrics. We also discuss generalizations to higher dimensions.Comment: 23 page

Late-time behaviour of the tilted Bianchi type VI−1/9_{-1/9} models

We study tilted perfect fluid cosmological models with a constant equation of state parameter in spatially homogeneous models of Bianchi type VI$_{-1/9}$ using dynamical systems methods and numerical simulations. We study models with and without vorticity, with an emphasis on their future asymptotic evolution. We show that for models with vorticity there exists, in a small region of parameter space, a closed curve acting as the attractor.Comment: 13 pages, 1 figure, v2: typos fixed, minor changes, matches published versio

Properties of kinematic singularities

The locally rotationally symmetric tilted perfect fluid Bianchi type V cosmological model provides examples of future geodesically complete spacetimes that admit a `kinematic singularity' at which the fluid congruence is inextendible but all frame components of the Weyl and Ricci tensors remain bounded. We show that for any positive integer n there are examples of Bianchi type V spacetimes admitting a kinematic singularity such that the covariant derivatives of the Weyl and Ricci tensors up to the n-th order also stay bounded. We briefly discuss singularities in classical spacetimes.Comment: 13 pages. Published version. One sentence from version 2 correcte

An algorithmic framework for synthetic cost-aware decision making in molecular design

Small molecules exhibiting desirable property profiles are often discovered through an iterative process of designing, synthesizing, and testing sets of molecules. The selection of molecules to synthesize from all possible candidates is a complex decision-making process that typically relies on expert chemist intuition. We propose a quantitative decision-making framework, SPARROW, that prioritizes molecules for evaluation by balancing expected information gain and synthetic cost. SPARROW integrates molecular design, property prediction, and retrosynthetic planning to balance the utility of testing a molecule with the cost of batch synthesis. We demonstrate through three case studies that the developed algorithm captures the non-additive costs inherent to batch synthesis, leverages common reaction steps and intermediates, and scales to hundreds of molecules. SPARROW is open source and can be found at http://github.com/coleygroup/sparrow

Computer-Aided Multi-Objective Optimization in Small Molecule Discovery

Molecular discovery is a multi-objective optimization problem that requires identifying a molecule or set of molecules that balance multiple, often competing, properties. Multi-objective molecular design is commonly addressed by combining properties of interest into a single objective function using scalarization, which imposes assumptions about relative importance and uncovers little about the trade-offs between objectives. In contrast to scalarization, Pareto optimization does not require knowledge of relative importance and reveals the trade-offs between objectives. However, it introduces additional considerations in algorithm design. In this review, we describe pool-based and de novo generative approaches to multi-objective molecular discovery with a focus on Pareto optimization algorithms. We show how pool-based molecular discovery is a relatively direct extension of multi-objective Bayesian optimization and how the plethora of different generative models extend from single-objective to multi-objective optimization in similar ways using non-dominated sorting in the reward function (reinforcement learning) or to select molecules for retraining (distribution learning) or propagation (genetic algorithms). Finally, we discuss some remaining challenges and opportunities in the field, emphasizing the opportunity to adopt Bayesian optimization techniques into multi-objective de novo design

On Scaling Solutions with a Dissipative Fluid

We study the asymptotic behaviour of scaling solutions with a dissipative fluid and we show that, contrary to recent claims, the existence of stable accelerating attractor solution which solves the `energy' coincidence problem depends crucially on the chosen equations of state for the thermodynamical variables. We discuss two types of equations of state, one which contradicts this claim, and one which supports it.Comment: 8 pages and 5 figures; to appear in Class. Quantum Gra

Qualitative Analysis of Causal Anisotropic Viscous Fluid Cosmological Models

The truncated Israel-Stewart theory of irreversible thermodynamics is used to describe the bulk viscous pressure and the anisotropic stress in a class of spatially homogeneous viscous fluid cosmological models. The governing system of differential equations is written in terms of dimensionless variables and a set of dimensionless equations of state is utilized to complete the system. The resulting dynamical system is then analyzed using standard geometric techniques. It is found that the presence of anisotropic stress plays a dominant role in the evolution of the anisotropic models. In particular, in the case of the Bianchi type I models it is found that anisotropic stress leads to models that violate the weak energy condition and to the creation of a periodic orbit in some instances. The stability of the isotropic singular points is analyzed in the case with zero heat conduction; it is found that there are ranges of parameter values such that there exists an attracting isotropic Friedmann-Robertson-Walker model. In the case of zero anisotropic stress but with non-zero heat conduction the stability of the singular points is found to be the same as in the corresponding case with zero heat conduction; hence the presence of heat conduction does not apparently affect the global dynamics of the model.Comment: 35 pages, REVTeX, 3 Encapsulated PostScript Figure