{"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/scalable-geometric-deep-learning-on-molecular-1","title":"Scalable Geometric Deep Learning on Molecular Graphs","arxiv_id":"2112.03364","date":"2021-12-06","proceeding":"NeurIPS Workshop AI4Scien 2021 12","authors":["Nathan C. Frey","Siddharth Samsi","Joseph McDonald","Lin Li","Connor W. Coley","Vijay Gadepally"],"abstract":"Deep learning in molecular and materials sciences is limited by the lack of integration between applied science, artificial intelligence, and high-performance computing. Bottlenecks with respect to the amount of training data, the size and complexity of model architectures, and the scale of the compute infrastructure are all key factors limiting the scaling of deep learning for molecules and materials. Here, we present $\\textit{LitMatter}$, a lightweight framework for scaling molecular deep learning methods. We train four graph neural network architectures on over 400 GPUs and investigate the scaling behavior of these methods. Depending on the model architecture, training time speedups up to $60\\times$ are seen. Empirical neural scaling relations quantify the model-dependent scaling and enable optimal compute resource allocation and the identification of scalable molecular geometric deep learning model implementations.","url_abs":"https://arxiv.org/abs/2112.03364v1","url_pdf":"https://arxiv.org/pdf/2112.03364v1.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":"scalable-geometric-deep-learning-on-molecular-1","repo_url":"https://github.com/ncfrey/litmatter","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":1,"framework":"pytorch","reach":null}],"tasks":[{"task_slug":"deep-learning","task_name":"Deep Learning"},{"task_slug":"graph-neural-network","task_name":"Graph Neural Network"}],"methods":[{"method_slug":"graph-neural-network","method_name":"Graph Neural Network"}],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"syntology_url":null,"atlas_url":"https://app.syntology.ai/?focus=2112.03364","mcp":{"get_harvested_code_for_paper":{"arxiv_id":"2112.03364"}},"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. Samples come from repositories linked to the paper, official or community; repo_kind says which.","repos":[{"provenance":"external:paperswithcode_snapshot_2025-07-28","url":"https://github.com/ncfrey/litmatter","reach":null}],"summary":{"unverified":1},"by_repo_kind":{"official":{"samples":1,"ran":0,"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":"2dff73d6c12ad3ea","entry":"LitDimeNet","repo":"ncfrey/litmatter","repo_kind":"official","path":"lit_models/models.py","file_url":"https://github.com/ncfrey/litmatter/blob/HEAD/lit_models/models.py","link_basis":"first_harvest_node","language":"python","status":"unverified","verification_level":0,"contract_check":null,"metamorphic_tier":null,"behaviour_fingerprint":false,"licence":"MIT","inline_ok":true,"mcp_get_code":{"code_sha256":"2dff73d6c12ad3ea"}}]},"arxiv_metadata":null,"syntology_extracted_results":null}