Where Quantum Computing can help
Investigating molecular structures is an important pursuit in
computational chemistry, especially in fields likes biofuel formulation, material
innovation,
and pharmaceutical development where research acceleration is critical. The specific problem
considered here is significant across the energy industry, as molecule’s possible structures
directly determine many of its physical and chemical traits. However, the vast array of
possible
configurations and high computational requirements make it difficult for traditional methods
to
find low-energy conformations for certain molecules.
ORCA in Action
ORCA partnered has with bp to explore a hybrid quantum-classical approach using
generative adversarial network (GAN) algorithms. This approach aims to generate low-energy
conformations of small and medium size hydrocarbon molecules, offering a potential solution
to
the computational hurdles faced in molecular exploration.