{"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/explaining-deep-graph-networks-with-molecular","title":"Explaining Deep Graph Networks with Molecular Counterfactuals","arxiv_id":"2011.05134","date":"2020-11-09","proceeding":null,"authors":["Danilo Numeroso","Davide Bacciu"],"abstract":"We present a novel approach to tackle explainability of deep graph networks in the context of molecule property prediction tasks, named MEG (Molecular Explanation Generator). We generate informative counterfactual explanations for a specific prediction under the form of (valid) compounds with high structural similarity and different predicted properties. We discuss preliminary results showing how the model can convey non-ML experts with key insights into the learning model focus in the neighborhood of a molecule.","url_abs":"https://arxiv.org/abs/2011.05134v1","url_pdf":"https://arxiv.org/pdf/2011.05134v1.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":"explaining-deep-graph-networks-with-molecular","repo_url":"https://github.com/danilonumeroso/MEG","is_official":1,"mentioned_in_paper":0,"mentioned_in_github":1,"framework":"pytorch","reach":{"status":"ok","spdx":"Apache-2.0"}}],"tasks":[{"task_slug":"prediction","task_name":"Prediction"},{"task_slug":"property-prediction","task_name":"Property Prediction"},{"task_slug":null,"task_name":"counterfactual"},{"task_slug":null,"task_name":"valid"}],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"syntology_url":null,"atlas_url":null,"mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}