TFG-Flow guides multimodal flow models at inference time by weighted Monte Carlo sampling for discrete atom types and gradient ascent for continuous coordinates, improving targeted molecular generation without extra training.
Equivariant diffusion for molecule generation in 3d
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TFG-Flow: Training-free Guidance in Multimodal Generative Flow
TFG-Flow guides multimodal flow models at inference time by weighted Monte Carlo sampling for discrete atom types and gradient ascent for continuous coordinates, improving targeted molecular generation without extra training.