{"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/impact-of-data-bias-on-machine-learning-for","title":"Impact of Data Bias on Machine Learning for Crystal Compound Synthesizability Predictions","arxiv_id":"2406.17956","date":"2024-06-25","proceeding":null,"authors":["Ali Davariashtiyani","Busheng Wang","Samad Hajinazar","Eva Zurek","Sara Kadkhodaei"],"abstract":"Machine learning models are susceptible to being misled by biases in training data that emphasize incidental correlations over the intended learning task. In this study, we demonstrate the impact of data bias on the performance of a machine learning model designed to predict the synthesizability likelihood of crystal compounds. The model performs a binary classification on labeled crystal samples. Despite using the same architecture for the machine learning model, we showcase how the model's learning and prediction behavior differs once trained on distinct data. We use two data sets for illustration: a mixed-source data set that integrates experimental and computational crystal samples and a single-source data set consisting of data exclusively from one computational database. We present simple procedures to detect data bias and to evaluate its effect on the model's performance and generalization. This study reveals how inconsistent, unbalanced data can propagate bias, undermining real-world applicability even for advanced machine learning techniques.","url_abs":"https://arxiv.org/abs/2406.17956v1","url_pdf":"https://arxiv.org/pdf/2406.17956v1.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":"impact-of-data-bias-on-machine-learning-for","repo_url":"https://github.com/kadkhodaei-research-group/XIE-SPP","is_official":1,"mentioned_in_paper":0,"mentioned_in_github":0,"framework":"tf","reach":{"status":"ok","spdx":"NOASSERTION"}}],"tasks":[],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"syntology_url":"https://syntology.ai/paper/2406.17956","atlas_url":"https://app.syntology.ai/?focus=2406.17956","mcp":{"get_harvested_code_for_paper":{"arxiv_id":"2406.17956"}},"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/kadkhodaei-research-group/XIE-SPP","reach":{"status":"ok","spdx":"NOASSERTION"}}],"summary":{"ran":5,"unverified":4},"by_repo_kind":{"official":{"samples":9,"ran":5,"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":9,"samples":[{"code_sha256_prefix":"70422a361a34436c","entry":"convolutional_block","repo":"kadkhodaei-research-group/XIE-SPP","repo_kind":"official","path":"xiespp/formation_energy/model.py","file_url":"https://github.com/kadkhodaei-research-group/XIE-SPP/blob/HEAD/xiespp/formation_energy/model.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":"70422a361a34436c"}},{"code_sha256_prefix":"2a4fbd27390e087c","entry":"pick_the_column_name","repo":"kadkhodaei-research-group/XIE-SPP","repo_kind":"official","path":"xiespp/CVR/image_processor.py","file_url":"https://github.com/kadkhodaei-research-group/XIE-SPP/blob/HEAD/xiespp/CVR/image_processor.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":"2a4fbd27390e087c"}},{"code_sha256_prefix":"b2eae37ff88d8ed1","entry":"predict","repo":"kadkhodaei-research-group/XIE-SPP","repo_kind":"official","path":"xiespp/CVR/keras_tools.py","file_url":"https://github.com/kadkhodaei-research-group/XIE-SPP/blob/HEAD/xiespp/CVR/keras_tools.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":"b2eae37ff88d8ed1"}},{"code_sha256_prefix":"2b0b2906a516891d","entry":"prepare_df","repo":"kadkhodaei-research-group/XIE-SPP","repo_kind":"official","path":"xiespp/CVR/image_processor.py","file_url":"https://github.com/kadkhodaei-research-group/XIE-SPP/blob/HEAD/xiespp/CVR/image_processor.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":"2b0b2906a516891d"}},{"code_sha256_prefix":"d03dd259ec101136","entry":"residual_block","repo":"kadkhodaei-research-group/XIE-SPP","repo_kind":"official","path":"xiespp/formation_energy/model.py","file_url":"https://github.com/kadkhodaei-research-group/XIE-SPP/blob/HEAD/xiespp/formation_energy/model.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":"d03dd259ec101136"}},{"code_sha256_prefix":"d836962ba2d6a294","entry":"create_color_map","repo":"kadkhodaei-research-group/XIE-SPP","repo_kind":"official","path":"xiespp/CVR/o3d_visualization.py","file_url":"https://github.com/kadkhodaei-research-group/XIE-SPP/blob/HEAD/xiespp/CVR/o3d_visualization.py","link_basis":"first_harvest_node","language":"python","status":"unverified","verification_level":0,"contract_check":null,"metamorphic_tier":null,"behaviour_fingerprint":false,"licence":"NOASSERTION","inline_ok":false,"mcp_get_code":{"code_sha256":"d836962ba2d6a294"}},{"code_sha256_prefix":"e20f8cc58316ba1c","entry":"get_cnn_model","repo":"kadkhodaei-research-group/XIE-SPP","repo_kind":"official","path":"xiespp/synthesizability_2/model.py","file_url":"https://github.com/kadkhodaei-research-group/XIE-SPP/blob/HEAD/xiespp/synthesizability_2/model.py","link_basis":"first_harvest_node","language":"python","status":"unverified","verification_level":0,"contract_check":null,"metamorphic_tier":null,"behaviour_fingerprint":false,"licence":"NOASSERTION","inline_ok":false,"mcp_get_code":{"code_sha256":"e20f8cc58316ba1c"}},{"code_sha256_prefix":"286487cfb86dc8b9","entry":"get_model","repo":"kadkhodaei-research-group/XIE-SPP","repo_kind":"official","path":"xiespp/formation_energy/model.py","file_url":"https://github.com/kadkhodaei-research-group/XIE-SPP/blob/HEAD/xiespp/formation_energy/model.py","link_basis":"first_harvest_node","language":"python","status":"unverified","verification_level":0,"contract_check":null,"metamorphic_tier":null,"behaviour_fingerprint":false,"licence":"NOASSERTION","inline_ok":false,"mcp_get_code":{"code_sha256":"286487cfb86dc8b9"}},{"code_sha256_prefix":"a0ec38fa696d0086","entry":"get_unit_cell_corner_points","repo":"kadkhodaei-research-group/XIE-SPP","repo_kind":"official","path":"xiespp/CVR/crystal_image_tools.py","file_url":"https://github.com/kadkhodaei-research-group/XIE-SPP/blob/HEAD/xiespp/CVR/crystal_image_tools.py","link_basis":"first_harvest_node","language":"python","status":"unverified","verification_level":0,"contract_check":null,"metamorphic_tier":null,"behaviour_fingerprint":false,"licence":"NOASSERTION","inline_ok":false,"mcp_get_code":{"code_sha256":"a0ec38fa696d0086"}}]},"arxiv_metadata":null,"syntology_extracted_results":null}