{"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/bayesian-flow-is-all-you-need-to-sample-out","title":"Bayesian Flow Is All You Need to Sample Out-of-Distribution Chemical Spaces","arxiv_id":"2412.11439","date":"2024-12-16","proceeding":null,"authors":["Nianze Tao"],"abstract":"Generating novel molecules with higher properties than the training space, namely the out-of-distribution generation, is important for ${de~novo}$ drug design. However, it is not easy for distribution learning-based models, for example diffusion models, to solve this challenge as these methods are designed to fit the distribution of training data as close as possible. In this paper, we show that Bayesian flow network is capable of effortlessly generating high quality out-of-distribution samples that meet several scenarios. We introduce a semi-autoregressive training/sampling method that helps to enhance the model performance and surpass the state-of-the-art models.","url_abs":"https://arxiv.org/abs/2412.11439v4","url_pdf":"https://arxiv.org/pdf/2412.11439v4.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":"bayesian-flow-is-all-you-need-to-sample-out","repo_url":"https://github.com/Augus1999/bayesian-flow-network-for-chemistry","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":1,"framework":"pytorch","reach":null}],"tasks":[{"task_slug":"all","task_name":"All"},{"task_slug":"drug-design","task_name":"Drug Design"},{"task_slug":"text-based-de-novo-molecule-generation","task_name":"Text-based de novo Molecule Generation"}],"methods":[{"method_slug":"diffusion","method_name":"Diffusion"}],"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}