In materials design and discovery processes, optimal experimental design (OED) algorithms are getting more popular. OED is often modeled ...

Heteroatom doping has endowed graphene with manifold aspects of material properties and boosted its applications. The atomic structure de...

Complex materials design is often represented as a black-box combinatorial optimization problem. In this paper, we present a novel python...

Materials design and discovery can be represented as selecting the optimal structure from a space of candidates that optimizes a target p...