{"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/from-molecules-to-materials-pre-training","title":"From Molecules to Materials: Pre-training Large Generalizable Models for Atomic Property Prediction","arxiv_id":"2310.16802","date":"2023-10-25","proceeding":null,"authors":["Nima Shoghi","Adeesh Kolluru","John R. Kitchin","Zachary W. Ulissi","C. Lawrence Zitnick","Brandon M. Wood"],"abstract":"Foundation models have been transformational in machine learning fields such as natural language processing and computer vision. Similar success in atomic property prediction has been limited due to the challenges of training effective models across multiple chemical domains. To address this, we introduce Joint Multi-domain Pre-training (JMP), a supervised pre-training strategy that simultaneously trains on multiple datasets from different chemical domains, treating each dataset as a unique pre-training task within a multi-task framework. Our combined training dataset consists of $\\sim$120M systems from OC20, OC22, ANI-1x, and Transition-1x. We evaluate performance and generalization by fine-tuning over a diverse set of downstream tasks and datasets including: QM9, rMD17, MatBench, QMOF, SPICE, and MD22. JMP demonstrates an average improvement of 59% over training from scratch, and matches or sets state-of-the-art on 34 out of 40 tasks. Our work highlights the potential of pre-training strategies that utilize diverse data to advance property prediction across chemical domains, especially for low-data tasks. Please visit https://nima.sh/jmp for further information.","url_abs":"https://arxiv.org/abs/2310.16802v2","url_pdf":"https://arxiv.org/pdf/2310.16802v2.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":"from-molecules-to-materials-pre-training","repo_url":"https://github.com/facebookresearch/JMP","is_official":1,"mentioned_in_paper":0,"mentioned_in_github":0,"framework":"pytorch","reach":{"status":"ok","spdx":"NOASSERTION"}}],"tasks":[{"task_slug":"property-prediction","task_name":"Property Prediction"}],"methods":[{"method_slug":"set","method_name":"SET"}],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"atlas_url":"https://app.syntology.ai/?focus=2310.16802","mcp":{"get_harvested_code_for_paper":{"arxiv_id":"2310.16802"}},"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/facebookresearch/JMP","reach":{"status":"ok","spdx":"NOASSERTION"}}],"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":1,"samples":[{"code_sha256_prefix":"6331fa6b3252f6e8","entry":"get_metadata","repo":"facebookresearch/JMP","repo_kind":"official","path":"src/jmp/modules/metadata.py","file_url":"https://github.com/facebookresearch/JMP/blob/HEAD/src/jmp/modules/metadata.py","link_basis":"first_harvest_node","language":"python","status":"ran","verification_level":1,"contract_check":null,"metamorphic_tier":null,"behaviour_fingerprint":false,"licence":"NOASSERTION","inline_ok":false,"mcp_get_code":{"code_sha256":"6331fa6b3252f6e8"}}]},"arxiv_metadata":null,"syntology_extracted_results":null}