In this chapter, we investigate recently proposed nonlinear conjugate gradient (NCG) methods for shape optimization problems. We briefly introduce the as well corresponding theoretical background and their performance numerically. The obtained results confirm that NCG are efficient attractive solution algorithms

We study several approaches to orbital optimization in selected configuration interaction (SCI) plus perturbation theory methods and test them on the ground excited states of three molecules using semistochastic heat-bath method. discuss ways which problem SCI resembles differs from that complete active space self-consistent field. Starting natural orbitals, these divide into classes according ...

in this article, multiple-product pvrp with pickup and delivery that is used widely in goods distribution or other service companies, especially by railways, was introduced. a mathematical formulation was provided for this problem. each product had a set of vehicles which could carry the product and pickup and delivery could simultaneously occur. to solve the problem, two meta-heuristic methods...

Molecule optimization is an important problem in chemical discovery and has been approached using many techniques, including generative modeling, reinforcement learning, genetic algorithms, much more. Recent work also...