{"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/adsorbml-accelerating-adsorption-energy","title":"AdsorbML: A Leap in Efficiency for Adsorption Energy Calculations using Generalizable Machine Learning Potentials","arxiv_id":"2211.16486","date":"2022-11-29","proceeding":null,"authors":["Janice Lan","Aini Palizhati","Muhammed Shuaibi","Brandon M. Wood","Brook Wander","Abhishek Das","Matt Uyttendaele","C. Lawrence Zitnick","Zachary W. Ulissi"],"abstract":"Computational catalysis is playing an increasingly significant role in the design of catalysts across a wide range of applications. A common task for many computational methods is the need to accurately compute the adsorption energy for an adsorbate and a catalyst surface of interest. Traditionally, the identification of low energy adsorbate-surface configurations relies on heuristic methods and researcher intuition. As the desire to perform high-throughput screening increases, it becomes challenging to use heuristics and intuition alone. In this paper, we demonstrate machine learning potentials can be leveraged to identify low energy adsorbate-surface configurations more accurately and efficiently. Our algorithm provides a spectrum of trade-offs between accuracy and efficiency, with one balanced option finding the lowest energy configuration 87.36% of the time, while achieving a 2000x speedup in computation. To standardize benchmarking, we introduce the Open Catalyst Dense dataset containing nearly 1,000 diverse surfaces and 100,000 unique configurations.","url_abs":"https://arxiv.org/abs/2211.16486v3","url_pdf":"https://arxiv.org/pdf/2211.16486v3.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":"adsorbml-accelerating-adsorption-energy","repo_url":"https://github.com/open-catalyst-project/adsorbml","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":1,"framework":"none","reach":null}],"tasks":[{"task_slug":"benchmarking","task_name":"Benchmarking"}],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"syntology_url":null,"atlas_url":"https://app.syntology.ai/?focus=2211.16486","mcp":{"get_harvested_code_for_paper":{"arxiv_id":"2211.16486"}},"developers":"https://syntology.ai/developers","read_at":"2026-09-24T18:15:14+00:00","read_at_is":"when the build read Syntology's graph, not when any sample ran","claim":"Per-sample execution status on synthesized fixtures; not a correctness claim about the paper. 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