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Probabilistic programming (PP) allows flexible specification of Bayesian statistical models in code. PyMC3 is a new, open-source PP framework with an intutive and readable, yet powerful, syntax that is close to the natural syntax…
The multiscale Monte-Carlo algorithm outlined in Bai and Brandt[1] is applied to a simple model of the polypeptide backbone. Effective coarse level Hamiltonians are derived by a fast Newtonian iterative scheme. The coarse Hamiltonian…
The Partially Observable Markov Decision Process has long been recognized as a rich framework for real-world planning and control problems, especially in robotics. However exact solutions in this framework are typically computationally…
Determining the vanishing points (VPs) in a Manhattan world, as a fundamental task in many 3D vision applications, consists of jointly inferring the line-VP association and locating each VP. Existing methods are, however, either sub-optimal…
Multi-period mean-variance optimization is a long-standing problem, caused by the failure of dynamic programming principle. This paper studies the mean-variance optimization in a setting of finite-horizon discrete-time Markov decision…
In this work we present a method, based on the use of Bernstein polynomials, for the numerical resolution of some boundary values problems. The computations have not need of particular approximations of derivatives, such as finite…
The calculation of one-loop Wilson coefficients for general Beyond the Standard Model (BSM) scenarios is a technical challenge often addressed by doing long and error prone analytical calculations by hand. Several software programs already…
Inversion and PDE-constrained optimization problems often rely on solving the adjoint problem to calculate the gradient of the objec- tive function. This requires storing large amounts of intermediate data, setting a limit to the largest…
We describe a simple and efficient Python code to perform Bayesian forecasting for gravitational waves (GW) produced by Extreme-Mass-Ratio-Inspiral systems (EMRIs). The code runs on GPUs for an efficient parallelised computation of…
Minimum-weight perfect matching (MWPM) has been been the primary classical algorithm for error correction in the surface code, since it is of low runtime complexity and achieves relatively low logical error rates [Phys. Rev. Lett. 108,…
Sometimes only some digits of a numerical product or some terms of a polynomial or series product are required. Frequently these constitute the most significant or least significant part of the value, for example when computing initial…
Dynamic optimization of mean and variance in Markov decision processes (MDPs) is a long-standing challenge caused by the failure of dynamic programming. In this paper, we propose a new approach to find the globally optimal policy for…
This paper is devoted to find the numerical solutions of one dimensional general nonlinear system of third-order boundary value problems (BVPs) for the pair of functions using Galerkin weighted residual method. We derive mathematical…
The determination of quartic force fields for use in vibrational second-order perturbation (VPT2) calculations, currently available in numerous electronic structure packages, becomes very expensive as the size of the molecule increases,…
Tunneling ionization is at the core of strong-field and attosecond science. In this paper, we present PyStructureFactor - a general Python code towards the calculation of the structure factor in the tunneling ionization rate of common…
We present a computer assisted method for generating existence proofs and a posteriori error bounds for solutions to two point boundary value problems (BVPs). All truncation errors are accounted for and, if combined with interval arithmetic…
Software packages usually report the results of statistical tests using p-values. Users often interpret these by comparing them to standard thresholds, e.g. 0.1%, 1% and 5%, which is sometimes reinforced by a star rating (***, **, *). We…
We present an open source Python 3 library aimed at practitioners of molecular simulation, especially Monte Carlo simulation. The aims of the library are to facilitate the generation of simulation data for a wide range of problems; and to…
Multi-degree Tchebycheffian splines are splines with pieces drawn from extended (complete) Tchebycheff spaces, which may differ from interval to interval, and possibly of different dimensions. These are a natural extension of multi-degree…
New selected values of odd random simplex volumetric moments (moments of the volume of a random simplex picked from a given body) are derived in an exact form in various bodies in dimensions three, four, five, and six. In three dimensions,…