{"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/mol-cyclegan-a-generative-model-for-molecular","title":"Mol-CycleGAN - a generative model for molecular optimization","arxiv_id":"1902.02119","date":"2019-02-06","proceeding":"ICLR 2019 5","authors":["Łukasz Maziarka","Agnieszka Pocha","Jan Kaczmarczyk","Krzysztof Rataj","Michał Warchoł"],"abstract":"Designing a molecule with desired properties is one of the biggest challenges\nin drug development, as it requires optimization of chemical compound\nstructures with respect to many complex properties. To augment the compound\ndesign process we introduce Mol-CycleGAN - a CycleGAN-based model that\ngenerates optimized compounds with high structural similarity to the original\nones. Namely, given a molecule our model generates a structurally similar one\nwith an optimized value of the considered property. We evaluate the performance\nof the model on selected optimization objectives related to structural\nproperties (presence of halogen groups, number of aromatic rings) and to a\nphysicochemical property (penalized logP). In the task of optimization of\npenalized logP of drug-like molecules our model significantly outperforms\nprevious results.","url_abs":"http://arxiv.org/abs/1902.02119v1","url_pdf":"http://arxiv.org/pdf/1902.02119v1.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":"mol-cyclegan-a-generative-model-for-molecular","repo_url":"https://github.com/ardigen/mol-cycle-gan","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":0,"framework":"none","reach":null}],"tasks":[],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"atlas_url":"https://app.syntology.ai/?focus=1902.02119","mcp":{"get_harvested_code_for_paper":{"arxiv_id":"1902.02119"}},"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/ardigen/mol-cycle-gan","reach":null}],"summary":{"ran_fixture":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":"21878cd63b42bfec","entry":"decode_from_jtvae","repo":"ardigen/mol-cycle-gan","repo_kind":"official","path":"decode.py","file_url":"https://github.com/ardigen/mol-cycle-gan/blob/HEAD/decode.py","link_basis":"first_harvest_node","language":"python","status":"ran_fixture","verification_level":1,"contract_check":"RAISES","metamorphic_tier":null,"behaviour_fingerprint":false,"licence":"MIT","inline_ok":true,"mcp_get_code":{"code_sha256":"21878cd63b42bfec"}}]},"arxiv_metadata":null,"syntology_extracted_results":null}