RLPF applies PPO-style reinforcement learning with DFT or xTB force-field rewards to fine-tune equivariant diffusion models, improving molecule and atom stability on QM9 and GEOM-drug beyond prior generative baselines.
Tensor field networks: Rotation-and translation-equivariant neural networks for 3d point clouds
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Guiding Diffusion Models with Reinforcement Learning for Stable Molecule Generation
RLPF applies PPO-style reinforcement learning with DFT or xTB force-field rewards to fine-tune equivariant diffusion models, improving molecule and atom stability on QM9 and GEOM-drug beyond prior generative baselines.