{"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/through-the-eyes-of-a-descriptor-constructing","title":"Through the eyes of a descriptor: Constructing complete, invertible descriptions of atomic environments","arxiv_id":"2104.09319","date":"2021-04-19","proceeding":null,"authors":["Martin Uhrin"],"abstract":"In this work we apply methods for describing 3D images to the problem of encoding atomic environments in a way that is invariant to rotations, translations, and permutations of the atoms and, crucially, can be decoded back into the original environment modulo global orientation without the need for training a model. From the point of view of decoding, the descriptor is optimally complete and can be extended to arbitrary order, allowing for a systematic convergence of the fidelity of the description. In experiments on molecules ranging from 3 to 29 atoms in size, we demonstrate that positions can be decoded with a 97% success rate and positions plus species with a 70% rate of success, rising to 95% if a second fingerprint is used. In all cases, consistent recovery is observed for molecules with 17 or fewer atoms. Additionally, we evaluate the descriptor's performance in predicting the energies and forces of bulk Ni, Cu, Li, Mo, Si and Ge by means of a neural network model trained on DFT data. When comparing to six machine learning interaction potential methods that use various descriptors and regression schemes our descriptor is found be to competitive, in several cases outperforming well established methods. The combined ability to both decode and make property predictions from a representation that does not need to be learned lays the foundations for a novel way of building generative models that are tasked with solving the inverse problem of predicting atomic arrangements that are statistically likely to have certain desired properties.","url_abs":"https://arxiv.org/abs/2104.09319v3","url_pdf":"https://arxiv.org/pdf/2104.09319v3.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":"links_only","authors_date_abstract":"arXiv metadata, CC0 1.0 (https://info.arxiv.org/help/license), from the Kaggle arXiv metadata snapshot of 2026-09-12"},"code_links":[{"paper_slug":"through-the-eyes-of-a-descriptor-constructing","repo_url":"https://github.com/muhrin/milad","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":1,"framework":"none","reach":null},{"paper_slug":"through-the-eyes-of-a-descriptor-constructing","repo_url":"https://github.com/muhrin/milad-paper-2021","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":1,"framework":"none","reach":{"status":"ok"}}],"tasks":[],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"syntology_url":"https://syntology.ai/paper/2104.09319","atlas_url":"https://app.syntology.ai/?focus=2104.09319","mcp":{"get_harvested_code_for_paper":{"arxiv_id":"2104.09319"}},"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":"external:paperswithcode_snapshot_2025-07-28","url":"https://github.com/muhrin/milad-paper-2021","reach":{"status":"ok"}},{"provenance":"external:paperswithcode_snapshot_2025-07-28","url":"https://github.com/muhrin/milad","reach":null}],"summary":{"ran_draft_wrong":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":"7aa4ec4785607afc","entry":"create_array","repo":"muhrin/milad","repo_kind":"official","path":"milad/analytic.py","file_url":"https://github.com/muhrin/milad/blob/HEAD/milad/analytic.py","link_basis":"first_harvest_node","language":"python","status":"ran_draft_wrong","verification_level":1,"contract_check":"MISDECLARED","metamorphic_tier":"deterministic","behaviour_fingerprint":false,"licence":"NONE","inline_ok":false,"mcp_get_code":{"code_sha256":"7aa4ec4785607afc"}}]},"arxiv_metadata":null,"syntology_extracted_results":null}