Multi-Objective Molecular Generation with Frequency-Controlled Evolutionary Dynamics
Represents molecules in a Fourier basis and evolves them with a multi-objective evolutionary algorithm. Separates coarse scaffold changes from fine local tweaks in a clean way. If you care about drug discovery or interpretable molecule search, this offers a training-free alternative to diffusion models. ([arxiv.org](https://arxiv.org/list/cs.NE/new))
Elia Colleoni, Paolo Guida