10 papers · ranked by Valyu relevance
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We present a vector-based method to balance chemical reactions. The algorithm builds candidates in a deterministic way, removes duplicates, and always prints coefficients in the lowest whole-number form. For redox cases, electrons and protons/hydroxide are treated explicitly, so both mass and charge are balanced. We…
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Automated chemistry platforms hold the potential to enable large-scale organic synthesis campaigns, such as producing a library of compounds for biological evaluation. The efficiency of such platforms will depend on the schedule according to which the synthesis operations are executed. In this work, we study the…
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Experimental design plays an important role in efficiently acquiring informative data for system characterization and deriving robust conclusions under resource limitations. Recent advancements in high-throughput experimentation coupled with machine learning have notably improved experimental procedures. While Bayesian…
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…
Lionel Zoubritzky, François-Xavier Coudert
We present here an open-source Julia library for the topological identification of crystalline materials, with algorithmic and computational improvements over the previously available software in the field, resulting in a speed increase of one order of magnitude. This new algorithm and implementation can therefore be…
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Genetic Algorithms are a powerful method to solve optimization problems with complex cost functions over vast search spaces that rely in particular on recombining parts of previous solutions. Crossover operators play a crucial role in this context. Here, we describe a large class of these operators designed for…
Meng Jia, Troy Sorensen, Dorit Hammerling
We propose a generic, modular framework to optimize the placement of continuous monitoring sensors on oil and gas sites aiming to maximize the methane emissions detection efficiency. Our proposed framework substantially expands the problem scale compared to previous related studies and can be adapted for different…
Liwei Cao, Danilo Russo, Vassilios S. Vassiliadis, Alexei Lapkin
A mixed-integer nonlinear programming (MINLP) formulation for symbolic regression was proposed to identify physical models from noisy experimental data. The formulation was tested using numerical models and was found to be more efficient than the previous literature example with respect to the number of predictor…
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Chemical reactions are regarded as transformations of chemical structures, and the question of which atoms in the reactants correspond to which atoms in the products has attracted chemists for a long time. Atom-to-atom mapping (AAM) is a procedure that establishes such correspondence(s) between the atoms of reactants…
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Traditional electron-configuration notation (e.g. 1s^2 2s^2 2p^6) compresses multi-electron quantum information into integer occupancies that convey allowed maxima and most-probable arrangements but obscure the underlying probabilistic distribution and the spread of possible measurement outcomes. We present a…