This dataset is structured as follows. It reports output files and raw simulation data collected during QEVO calculations.
Data are structured according to:
- first layer: cost function (logP or drug_design)
- second layer: type of simulation (reference space characterization or inverse design simulation)
- from third layer: simulation details / ansatz choice / initialization scheme
- each simulation is contained in a self-consistent subfolder. This contains the input files (.yaml files), with hyperparameter details as discussed in the related scientific paper, and an output folder. Each output folder contains three files:
	- QEVO_sim.out, which summarizes convergence and evolution of the algorithm.
	- QEVO_sim_gens.out, which records all new, unique molecules generated at each step.
	- QEVO_sim_params.out, which keep trace of quantum circuit's parameters at each step.
Some folders might contain extra files. In that case, a dedicated INFO.txt file is added for clarity.