Molecular Design beyond Training Data with Novel Extended Objective Functionals of Generative AI Models Driven by Quantum Annealing Computer

Generated molecules from the quantum or fully-classical generative models in our paper Molecular Design beyond Training Data with Novel Extended Objective Functionals of Generative AI Models Driven by Quantum Annealing Computer. Generated molecules from fully-classical, Gumbel-Softmax model: generated_from_MCMC_GumbelSoftmax.csv Generated molecules from qunantum, Gumbel-Softmax model: generated_from_QPU_GumbelSoftmax.csv Generated molecules from qunantum, Neural Hash Function model: generated_from_QPU_NHF.csv