I think the first insight to pursue LK-99 by the researchers was from the deceased scholar from their graduate school (department chair I believe?). The material was already found in 1999, but they need to try different synthesis methods over 1,000 times for slightly different chemical compositions. I am not sure if there are simulation methods to do that, but it was definitely theoretical insight that first convinced their teacher to start, and the work made the pupils to believe in what they are pursing as far as apparent background stories are concerned.