{"about":{"site":"https://codewithpapers.app","non_affiliation":"Code with Papers and Syntology are not affiliated with, endorsed by, or sponsored by Papers with Code, Meta, or the pwc-archive mirror.","licence":"CC BY-SA 4.0","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","attribution":"https://codewithpapers.app/attribution","modified":"archive material modified by Syntology; see the attribution page"},"url":"/paper/3d-molecule-generation-by-denoising-voxel","title":"3D molecule generation by denoising voxel grids","arxiv_id":"2306.07473","date":"2023-06-13","proceeding":"NeurIPS 2023 11","authors":["Pedro O. Pinheiro","Joshua Rackers","Joseph Kleinhenz","Michael Maser","Omar Mahmood","Andrew Martin Watkins","Stephen Ra","Vishnu Sresht","Saeed Saremi"],"abstract":"We propose a new score-based approach to generate 3D molecules represented as atomic densities on regular grids. First, we train a denoising neural network that learns to map from a smooth distribution of noisy molecules to the distribution of real molecules. Then, we follow the neural empirical Bayes framework (Saremi and Hyvarinen, 19) and generate molecules in two steps: (i) sample noisy density grids from a smooth distribution via underdamped Langevin Markov chain Monte Carlo, and (ii) recover the \"clean\" molecule by denoising the noisy grid with a single step. Our method, VoxMol, generates molecules in a fundamentally different way than the current state of the art (ie, diffusion models applied to atom point clouds). It differs in terms of the data representation, the noise model, the network architecture and the generative modeling algorithm. Our experiments show that VoxMol captures the distribution of drug-like molecules better than state of the art, while being faster to generate samples.","url_abs":"https://arxiv.org/abs/2306.07473v2","url_pdf":"https://arxiv.org/pdf/2306.07473v2.pdf","source":{"archive":"pwc-archive (Hugging Face), CC BY-SA 4.0","snapshot":"2025-07-28","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","row_kind":"abstracts"},"code_links":[{"paper_slug":"3d-molecule-generation-by-denoising-voxel","repo_url":"https://github.com/genentech/voxmol","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":1,"framework":"pytorch","reach":{"status":"ok","spdx":"Apache-2.0"}}],"tasks":[{"task_slug":"3d-molecule-generation","task_name":"3D Molecule Generation"},{"task_slug":"denoising","task_name":"Denoising"}],"methods":[{"method_slug":"diffusion","method_name":"Diffusion"}],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"atlas_url":"https://app.syntology.ai/?focus=2306.07473","mcp":{"get_harvested_code_for_paper":{"arxiv_id":"2306.07473"}},"developers":"https://syntology.ai/developers","read_at":"2026-09-24T18:15:14+00:00","read_at_is":"when the build read Syntology's graph, not when any sample ran","claim":"Per-sample execution status on synthesized fixtures; not a correctness claim about the paper. 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