{"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/dgl-lifesci-an-open-source-toolkit-for-deep","title":"DGL-LifeSci: An Open-Source Toolkit for Deep Learning on Graphs in Life Science","arxiv_id":"2106.14232","date":"2021-06-27","proceeding":null,"authors":["Mufei Li","Jinjing Zhou","Jiajing Hu","Wenxuan Fan","Yangkang Zhang","Yaxin Gu","George Karypis"],"abstract":"Graph neural networks (GNNs) constitute a class of deep learning methods for graph data. They have wide applications in chemistry and biology, such as molecular property prediction, reaction prediction and drug-target interaction prediction. Despite the interest, GNN-based modeling is challenging as it requires graph data pre-processing and modeling in addition to programming and deep learning. Here we present DGL-LifeSci, an open-source package for deep learning on graphs in life science. DGL-LifeSci is a python toolkit based on RDKit, PyTorch and Deep Graph Library (DGL). DGL-LifeSci allows GNN-based modeling on custom datasets for molecular property prediction, reaction prediction and molecule generation. With its command-line interfaces, users can perform modeling without any background in programming and deep learning. We test the command-line interfaces using standard benchmarks MoleculeNet, USPTO, and ZINC. Compared with previous implementations, DGL-LifeSci achieves a speed up by up to 6x. For modeling flexibility, DGL-LifeSci provides well-optimized modules for various stages of the modeling pipeline. In addition, DGL-LifeSci provides pre-trained models for reproducing the test experiment results and applying models without training. The code is distributed under an Apache-2.0 License and is freely accessible at https://github.com/awslabs/dgl-lifesci.","url_abs":"https://arxiv.org/abs/2106.14232v1","url_pdf":"https://arxiv.org/pdf/2106.14232v1.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":"dgl-lifesci-an-open-source-toolkit-for-deep","repo_url":"https://github.com/awslabs/dgl-lifesci","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":0,"framework":"pytorch","reach":{"status":"ok","spdx":"Apache-2.0"}}],"tasks":[{"task_slug":"deep-learning","task_name":"Deep Learning"},{"task_slug":"molecular-property-prediction","task_name":"Molecular Property Prediction"},{"task_slug":"prediction","task_name":"Prediction"},{"task_slug":"property-prediction","task_name":"Property Prediction"}],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"syntology_url":"https://syntology.ai/paper/2106.14232","atlas_url":"https://app.syntology.ai/?focus=2106.14232","mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}