flow-based-model

Packora is a flow-based generative model for molecular crystal structure prediction that jointly predicts atomic coordinates and lattice from molecular graphs, outperforming baselines in generation and ranking benchmarks.

Signed Rectified Flow (Signed RF) generalizes Rectified Flow to incorporate negative information and exclusion constraints, enabling generative models to promote desired distributions while suppressing undesirable ones, with applications in safety, alignment, and fidelity-diversity trade-offs.