{"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/phase-mapper-an-ai-platform-to-accelerate","title":"Phase-Mapper: An AI Platform to Accelerate High Throughput Materials Discovery","arxiv_id":"1610.00689","date":"2016-10-03","proceeding":null,"authors":["Yexiang Xue","Junwen Bai","Ronan Le Bras","Brendan Rappazzo","Richard Bernstein","Johan Bjorck","Liane Longpre","Santosh K. Suram","Robert B. van Dover","John Gregoire","Carla P. Gomes"],"abstract":"High-Throughput materials discovery involves the rapid synthesis,\nmeasurement, and characterization of many different but structurally-related\nmaterials. A key problem in materials discovery, the phase map identification\nproblem, involves the determination of the crystal phase diagram from the\nmaterials' composition and structural characterization data. We present\nPhase-Mapper, a novel AI platform to solve the phase map identification problem\nthat allows humans to interact with both the data and products of AI\nalgorithms, including the incorporation of human feedback to constrain or\ninitialize solutions. Phase-Mapper affords incorporation of any spectral\ndemixing algorithm, including our novel solver, AgileFD, which is based on a\nconvolutive non-negative matrix factorization algorithm. AgileFD can\nincorporate constraints to capture the physics of the materials as well as\nhuman feedback. We compare three solver variants with previously proposed\nmethods in a large-scale experiment involving 20 synthetic systems,\ndemonstrating the efficacy of imposing physical constrains using AgileFD.\nPhase-Mapper has also been used by materials scientists to solve a wide variety\nof phase diagrams, including the previously unsolved Nb-Mn-V oxide system,\nwhich is provided here as an illustrative example.","url_abs":"http://arxiv.org/abs/1610.00689v2","url_pdf":"http://arxiv.org/pdf/1610.00689v2.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":"phase-mapper-an-ai-platform-to-accelerate","repo_url":"https://github.com/JunwenBai/AgileFD","is_official":0,"mentioned_in_paper":0,"mentioned_in_github":0,"framework":"none","reach":null}],"tasks":[{"task_slug":"high","task_name":"Vocal Bursts Intensity Prediction"}],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"atlas_url":null,"mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}