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Iterative Solvers for Empirical Partial Atomic Charges: Breaking the Curse of Cubic Numerical Complexity.
Arslan R. Shaimardanov
Dmitry Shulga
Vladimir A. Palyulin
Published in:
J. Chem. Inf. Model. (2019)
Keyphrases
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machine learning
sensitivity analysis
data sets
theoretical analysis
genetic algorithm
computational complexity
evolutionary algorithm
computational cost
worst case
dimensionality reduction
orders of magnitude
b spline
numerical analysis
finite difference
constraint solver
numerically stable