The authors introduce a multigrid training strategy to address the high computational costs and instability associated with modeling biochemical molecular systems at full resolution. This approach leverages low-resolution optimization to accelerate learning at higher resolutions by transferring parameters across different discretizations. For graph-based molecular representations, the method progressively transfers parameters from a coarse graph to increasingly finer graphs using biased random walk upsampling. In 3D molecular generation, structures are voxelized at multiple resolutions, allowing a coarse-resolution conditional Variational Autoencoder (CVAE) to be pretrained first. Shape-compatible convolutional parameters are then transferred from the coarse model to initialize a fine-resolution CVAE. Numerical experiments on receptor-conditioned 3D ligand generation demonstrate that this method accelerates convergence compared to training from scratch. Additionally, the study shows that multigrid training improves generalization capabilities for molecular generation tasks.
Multigrid Training for Molecular Generation using Graph Neural Networks
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