{"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/mixup-augmented-meta-learning-for-sample","title":"Mixup-Augmented Meta-Learning for Sample-Efficient Fine-Tuning of Protein Simulators","arxiv_id":"2308.15116","date":"2023-08-29","proceeding":null,"authors":["Jingbang Chen","Yian Wang","Xingwei Qu","Shuangjia Zheng","Yaodong Yang","Hao Dong","Jie Fu"],"abstract":"Molecular dynamics simulations have emerged as a fundamental instrument for studying biomolecules. At the same time, it is desirable to perform simulations of a collection of particles under various conditions in which the molecules can fluctuate. In this paper, we explore and adapt the soft prompt-based learning method to molecular dynamics tasks. Our model can remarkably generalize to unseen and out-of-distribution scenarios with limited training data. While our work focuses on temperature as a test case, the versatility of our approach allows for efficient simulation through any continuous dynamic conditions, such as pressure and volumes. Our framework has two stages: 1) Pre-trains with data mixing technique, augments molecular structure data and temperature prompts, then applies a curriculum learning method by increasing the ratio of them smoothly. 2) Meta-learning-based fine-tuning framework improves sample-efficiency of fine-tuning process and gives the soft prompt-tuning better initialization points. Comprehensive experiments reveal that our framework excels in accuracy for in-domain data and demonstrates strong generalization capabilities for unseen and out-of-distribution samples.","url_abs":"https://arxiv.org/abs/2308.15116v3","url_pdf":"https://arxiv.org/pdf/2308.15116v3.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":"mixup-augmented-meta-learning-for-sample","repo_url":"https://github.com/jingbang-chen/mixup-meta-protein-simulators","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":1,"framework":"pytorch","reach":null}],"tasks":[{"task_slug":"meta-learning","task_name":"Meta-Learning"}],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"atlas_url":null,"mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}