A rectified-flow generative model for structure-based drug design reports SOTA Vina Dock (-8.50) but its bond loss equation is constant in the model parameters and hyperparameters are tuned on the test set.
Neuron 99(6), 1129–1143 (2018) 3
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Rectified Flow For Structure Based Drug Design
A rectified-flow generative model for structure-based drug design reports SOTA Vina Dock (-8.50) but its bond loss equation is constant in the model parameters and hyperparameters are tuned on the test set.