{"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/uni-qsar-an-auto-ml-tool-for-molecular","title":"Uni-QSAR: an Auto-ML Tool for Molecular Property Prediction","arxiv_id":"2304.12239","date":"2023-04-24","proceeding":null,"authors":["Zhifeng Gao","Xiaohong Ji","Guojiang Zhao","Hongshuai Wang","Hang Zheng","Guolin Ke","Linfeng Zhang"],"abstract":"Recently deep learning based quantitative structure-activity relationship (QSAR) models has shown surpassing performance than traditional methods for property prediction tasks in drug discovery. However, most DL based QSAR models are restricted to limited labeled data to achieve better performance, and also are sensitive to model scale and hyper-parameters. In this paper, we propose Uni-QSAR, a powerful Auto-ML tool for molecule property prediction tasks. Uni-QSAR combines molecular representation learning (MRL) of 1D sequential tokens, 2D topology graphs, and 3D conformers with pretraining models to leverage rich representation from large-scale unlabeled data. Without any manual fine-tuning or model selection, Uni-QSAR outperforms SOTA in 21/22 tasks of the Therapeutic Data Commons (TDC) benchmark under designed parallel workflow, with an average performance improvement of 6.09\\%. Furthermore, we demonstrate the practical usefulness of Uni-QSAR in drug discovery domains.","url_abs":"https://arxiv.org/abs/2304.12239v1","url_pdf":"https://arxiv.org/pdf/2304.12239v1.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":"uni-qsar-an-auto-ml-tool-for-molecular","repo_url":"https://github.com/deepmodeling/Uni-Mol","is_official":0,"mentioned_in_paper":0,"mentioned_in_github":1,"framework":"pytorch","reach":null},{"paper_slug":"uni-qsar-an-auto-ml-tool-for-molecular","repo_url":"https://github.com/dptech-corp/Uni-Mol","is_official":0,"mentioned_in_paper":0,"mentioned_in_github":1,"framework":"pytorch","reach":{"status":"ok","spdx":"MIT"}}],"tasks":[{"task_slug":"drug-discovery","task_name":"Drug Discovery"},{"task_slug":"model-selection","task_name":"Model Selection"},{"task_slug":"molecular-property-prediction","task_name":"Molecular Property Prediction"},{"task_slug":"property-prediction","task_name":"Property Prediction"},{"task_slug":"representation-learning","task_name":"Representation Learning"},{"task_slug":"molecular-representation","task_name":"molecular representation"}],"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}