{"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/symphony-symmetry-equivariant-point-centered","title":"Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for 3D Molecule Generation","arxiv_id":"2311.16199","date":"2023-11-27","proceeding":null,"authors":["Ameya Daigavane","Song Kim","Mario Geiger","Tess Smidt"],"abstract":"We present Symphony, an $E(3)$-equivariant autoregressive generative model for 3D molecular geometries that iteratively builds a molecule from molecular fragments. Existing autoregressive models such as G-SchNet and G-SphereNet for molecules utilize rotationally invariant features to respect the 3D symmetries of molecules. In contrast, Symphony uses message-passing with higher-degree $E(3)$-equivariant features. This allows a novel representation of probability distributions via spherical harmonic signals to efficiently model the 3D geometry of molecules. We show that Symphony is able to accurately generate small molecules from the QM9 dataset, outperforming existing autoregressive models and approaching the performance of diffusion models.","url_abs":"https://arxiv.org/abs/2311.16199v3","url_pdf":"https://arxiv.org/pdf/2311.16199v3.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":"symphony-symmetry-equivariant-point-centered","repo_url":"https://github.com/atomicarchitects/symphony","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":0,"framework":"jax","reach":{"status":"ok","spdx":"MIT"}}],"tasks":[{"task_slug":"3d-molecule-generation","task_name":"3D Molecule Generation"},{"task_slug":"3d-geometry","task_name":"3D geometry"},{"task_slug":"unconditional-molecule-generation","task_name":"Unconditional Molecule Generation"}],"methods":[{"method_slug":"diffusion","method_name":"Diffusion"}],"datasets_introduced":[],"methods_introduced":[],"results":[{"leaderboard":"/sota/unconditional-molecule-generation-on-qm9","task":"Unconditional Molecule Generation","dataset":"QM9","model":"Symphony","rank_in_archive_order":4,"of":4,"metrics":{"PoseBusters Internal Energy":"95.65","Validity":"83.50"},"uses_additional_data":false}],"syntology":{"syntology_url":"https://syntology.ai/paper/2311.16199","atlas_url":"https://app.syntology.ai/?focus=2311.16199","mcp":{"get_harvested_code_for_paper":{"arxiv_id":"2311.16199"}},"developers":"https://syntology.ai/developers","read_at":"2026-09-25T09:33:49+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. Samples come from repositories linked to the paper, official or community; repo_kind says which.","repos":[{"provenance":"deterministic:regex_extraction","url":"https://github.com/atomicarchitects/symphony","reach":{"status":"ok","spdx":"MIT"}}],"summary":{"ran":1},"by_repo_kind":{"official":{"samples":1,"ran":1,"repositories":1}},"repo_kind_vocabulary":{"official":"The archive marks this repository official for the paper","named_in_paper":"The archive records that the paper mentions this repository; it is not marked official","listed":"In the archive's code links for this paper, not marked official and not recorded as mentioned in the paper","found_in_text":"Syntology found this repository in the paper's own text; whether it is the authors' implementation is not asserted","community":"Not in the archive's code links for this paper; a community repository Syntology harvested"},"n_pointer_only_for_licence":0,"samples":[{"code_sha256_prefix":"47674b0516e2a33f","entry":"add_prefix_to_keys","repo":"atomicarchitects/symphony","repo_kind":"official","path":"symphony/hooks.py","file_url":"https://github.com/atomicarchitects/symphony/blob/HEAD/symphony/hooks.py","link_basis":"first_harvest_node","language":"python","status":"ran","verification_level":1,"contract_check":null,"metamorphic_tier":null,"behaviour_fingerprint":false,"licence":"MIT","inline_ok":true,"mcp_get_code":{"code_sha256":"47674b0516e2a33f"}}]},"arxiv_metadata":null,"syntology_extracted_results":null}