9 papers · ranked by Valyu relevance
Denis Kleverov, Ekaterina Aladyeva, Alexey Serdyukov, Maxim N. Artyomov
Non-negative matrix factorization (NMF) is one of the most powerful linear algebra tools, which has found application in various areas of data analysis, including computational biology. Despite numerous optimization methods devised for NMF, our comprehension of the inherent topological structure within factorizable…
Colin Lynch, Kaitlin Baudier, Douglas Montgomery, Meghan Barrett
Animal nutritionists seek to understand how animals regulate the intake and balance of multiple nutrients, yet the design and analysis of such experiments are often limited by how nutrient spaces are represented. The geometric framework for nutrition (GFN) provides a powerful means to visualize nutrient interactions…
Michael Hutcheon, Andrew Teale
Algorithms are presented for performing a topological analysis of an arbitrary function, evaluated on an arbitrary grid of points. These algorithms work strictly by post-processing the data and require no additional function evaluations. This is achieved by connecting the grid points with a neighbourhood graph…
Qianxiang Ai, Joshua Schrier
In a recent paper in this journal (Chem. Mater. 2022, 34, 2545-2552), Twyman et al. studied the environmental stability of crystals by introducing a greedy heuristic algorithm for determining possible oxidation reactions. We show how the problem can be solved exactly, with less code and comparable computational time by…
Michael W. Reimann, Daniela Egas-Santander
Neuronal connectivity has been characterized at various scales and with respect to various structural aspects. In models of connectivity, it has so far remained difficult to match all of them at once, in particular the higher-order structure appears to be elusive. Here we introduce a new type of graph model that…
Eric Hermes, Khachik Sargsyan, Habib Najm, Judit Zádor
We present a new algorithm for the optimization of molecular structures to saddle points on the potential energy surface using a redundant internal coordinate system. This algorithm automates the procedure of defining the internal coordinate system, including the handling of linear bending angles, e.g. through the…
Prasad U. Bandodkar, Razeen R. Shaikh, Gregory T. Reeves
Model development is essential to gain a mathematical understanding of the underlying phenomena in systems biology. In most models, it is typically hard to estimate the values of the biophysical/phenomenological parameters that characterize the model. The parameters are estimated by minimizing a function that reduces a…
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Identifying synthesis routes from knowledge graphs poses challenges beyond retrosynthesis, including path–finding artifacts and data issues. We introduce “SynGPS”, a novel algorithm that overcomes these limitations by identifying viable routes even with common artifacts. SynGPS can resolve nonsensical cycles…
Changin Oh, Kathleen P. Wilkie
We present the Toroidal Search Algorithm (TSA), a novel population-based metaheuristic optimization method inspired by the topology of a torus. Conventional metaheuristics frequently suffer from boundary stagnation, a phenomenon that severely degrades performance in bounded and high-dimensional search spaces. TSA…