The content introduces VoxMol, a new approach to generating 3D molecules by denoising voxel grids. The method involves training a neural network to map from noisy to real molecule distributions and then generating molecules through Langevin Markov chain Monte Carlo sampling and denoising. VoxMol outperforms diffusion models in capturing drug-like molecule distributions and is faster in sample generation.
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by Pedro O. Pin... at arxiv.org 03-12-2024
https://arxiv.org/pdf/2306.07473.pdfDeeper Inquiries