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We present GridFF, an efficient method for simulating molecules on rigid substrates, derived from techniques used in protein-ligand docking in biochemistry. By projecting molecule-substrate interactions onto precomputed spatial grids with…
We consider fast deterministic algorithms to identify the "best" linearly independent terms in multivariate mixtures and use them to compute, up to a user-selected accuracy, an equivalent representation with fewer terms. One algorithm…
We give an approximation algorithm for packing and covering linear programs (linear programs with non-negative coefficients). Given a constraint matrix with n non-zeros, r rows, and c columns, the algorithm computes feasible primal and dual…
We develop an algorithm that combines model-based and model-free methods for solving a nonlinear optimal control problem with a quadratic cost in which the system model is given by a linear state-space model with a small additive nonlinear…
Despite there being significant work on developing spectral, and metric embedding based approximation algorithms for hypergraph generalizations of conductance, little is known regarding the approximability of hypergraph partitioning…
A novel and highly efficient computational framework for reconstructing binary-type images suitable for models of various complexity seen in diverse biomedical applications is developed and validated. Efficiency in computational speed and…
Background: Scatterometry is a fast, indirect and non-destructive optical method for quality control in the production of lithography masks. To solve the inverse problem in compliance with the upcoming need for improved accuracy, a…
Nonlinear optimisation techniques are commonly employed to minimise complex cost functions, with their effectiveness determined largely by the structure of the underlying error landscape. These methods require initial parameter values, and…
Accurate separation of signal from background is one of the main challenges for precision measurements across high-energy and nuclear physics. Conventional supervised learning methods are insufficient here because the required paired signal…
A recursive approach for shrinking coefficients of an atomic decomposition is proposed. The corresponding algorithm evolves so as to provide at each iteration a) the orthogonal projection of a signal onto a reduced subspace and b) the index…
Precise knowledge of X-ray diffraction profile shape is crucial in the investigation of the properties of matter in crystals powder. Line-broadening analysis is a pre-processing step in most of the full powder pattern fitting softwares.…
We present a complexity reduction algorithm for a family of parameter-dependent linear systems when the system parameters belong to a compact semi-algebraic set. This algorithm potentially describes the underlying dynamical system with…
We develop, discuss, and compare several inference techniques to constrain theory parameters in collider experiments. By harnessing the latent-space structure of particle physics processes, we extract extra information from the simulator.…
Fingerprint recognition requires a minimal effort from the user, does not capture other information than strictly necessary for the recognition process, and provides relatively good performance. A critical step in fingerprint identification…
We propose a novel framework for fast integral operations by uncovering hidden geometries in the row and column structures of the underlying operators. This is accomplished through the \texttt{Questionnaire} algorithm, an iterative…
High-fidelity physics simulations are powerful tools in the design and optimization of charged particle accelerators. However, the computational burden of these simulations often limits their use in practice for design optimization and…
Background subtraction is a fundamental low-level processing task in numerous computer vision applications. The vast majority of algorithms process images on a pixel-by-pixel basis, where an independent decision is made for each pixel. A…
We present a statistical method to remove background and estimate a unit height of atomic steps of an image obtained using a scanning probe microscope. We adopt a mixture model consisting of multiple statistical distributions to describe an…
We propose a systematic approach to reduce the memory consumption of deep neural network training. Specifically, we design an algorithm that costs O(sqrt(n)) memory to train a n layer network, with only the computational cost of an extra…
We present the first near-linear work and poly-logarithmic depth algorithm for computing a minimum cut in a graph, while previous parallel algorithms with poly-logarithmic depth required at least quadratic work in the number of vertices. In…