{"doi":"10.1038/s41524-024-01493-2","title":"DPA-2: a large atomic model as a multi-task learner","abstract":"The rapid advancements in artificial intelligence (AI) are catalyzing transformative changes in atomic modeling, simulation, and design. AI-driven potential energy models have demonstrated the capability to conduct large-scale, long-duration simulations with the accuracy of ab initio electronic structure methods. However, the model generation process remains a bottleneck for large-scale applications. We propose a shift towards a model-centric ecosystem, wherein a large atomic model (LAM), pre-trained across multiple disciplines, can be efficiently fine-tuned and distilled for various downstream tasks, thereby establishing a new framework for molecular modeling. In this study, we introduce the DPA-2 architecture as a prototype for LAMs. Pre-trained on a diverse array of chemical and materials systems using a multi-task approach, DPA-2 demonstrates superior generalization capabilities across multiple downstream tasks compared to the traditional single-task pre-training and fine-tuning methodologies. Our approach sets the stage for the development and broad application of LAMs in molecular and materials simulation research.","journal":"npj Computational Materials","year":2024,"id":416551,"datarank":0.0,"base_score":0.0,"endowment":0.0,"self_citation_contribution":0.0,"citation_network_contribution":0.0,"self_endowment_contribution":0.0,"citer_contribution":0.0,"corpus_percentile":null,"corpus_rank":null,"citation_count":124,"citer_count":0,"citers_with_citation_signal":0,"citers_with_endowment":0,"datacite_reuse_total":0,"is_dataset":false,"is_dataset_confidence":0.9548,"is_data_producer":false,"deposit_databanks":null,"is_oa":true,"file_count":0,"downloads":0,"has_version_chain":false,"published_date":"2024-01-01","fair_score":null,"fair_percentile":null,"algorithm_id":"datarank_citation_only_1hop_v6","ranking_scope":"data_only","authors":[{"id":1163466,"name":"Xinzijian Liu","orcid":"0000-0003-2242-6881","position":1,"is_corresponding":false},{"id":1163467,"name":"Xiangyu Zhang","orcid":"0000-0003-0876-6783","position":2,"is_corresponding":false},{"id":1104120,"name":"Chengqian Zhang","orcid":"0000-0001-7829-0587","position":3,"is_corresponding":false},{"id":1013953,"name":"Chun Cai","orcid":"0000-0001-6242-0439","position":4,"is_corresponding":false},{"id":1163917,"name":"Hangrui Bi","orcid":null,"position":5,"is_corresponding":false},{"id":1163918,"name":"Yiming Du","orcid":null,"position":6,"is_corresponding":false},{"id":1200940,"name":"Xuejian Qin","orcid":"0009-0003-0386-4226","position":7,"is_corresponding":false},{"id":371785,"name":"Anyang Peng","orcid":"0000-0002-0630-2187","position":8,"is_corresponding":false},{"id":1013947,"name":"Jiameng Huang","orcid":"0009-0002-9701-8145","position":9,"is_corresponding":false},{"id":1200941,"name":"Bowen Li","orcid":"0000-0001-5133-931X","position":10,"is_corresponding":false},{"id":1163469,"name":"Yifan Shan","orcid":"0009-0002-5457-8783","position":11,"is_corresponding":false},{"id":635959,"name":"Jinzhe Zeng","orcid":"0000-0002-1515-8172","position":12,"is_corresponding":false},{"id":1013959,"name":"Yuzhi Zhang","orcid":"0000-0002-5841-1107","position":13,"is_corresponding":false},{"id":1200942,"name":"Siyuan Liu","orcid":"0000-0002-1318-6540","position":14,"is_corresponding":false},{"id":1013942,"name":"Yifan Li","orcid":"0000-0003-3217-0592","position":15,"is_corresponding":false},{"id":1013950,"name":"Junhan Chang","orcid":"0000-0003-3195-0773","position":16,"is_corresponding":false},{"id":753396,"name":"Xinyan Wang","orcid":"0000-0002-3690-2335","position":17,"is_corresponding":false},{"id":1200943,"name":"Shuo Zhou","orcid":"0009-0004-3588-3955","position":18,"is_corresponding":false},{"id":1163472,"name":"Jianchuan Liu","orcid":"0000-0001-9507-9732","position":19,"is_corresponding":false},{"id":1200944,"name":"Xiaoshan Luo","orcid":"0000-0001-5873-4347","position":20,"is_corresponding":false},{"id":1200945,"name":"Zhenyu Wang","orcid":"0000-0002-9368-1954","position":21,"is_corresponding":false},{"id":1163474,"name":"Wanrun Jiang","orcid":"0000-0001-7833-9862","position":22,"is_corresponding":false},{"id":1200946,"name":"Jing Wu","orcid":"0000-0002-1358-950X","position":23,"is_corresponding":false},{"id":1163475,"name":"Yudi Yang","orcid":"0009-0003-7354-6899","position":24,"is_corresponding":false},{"id":1200947,"name":"Jiyuan Yang","orcid":"0009-0001-1931-1533","position":25,"is_corresponding":false},{"id":1163476,"name":"Manyi Yang","orcid":"0000-0001-9791-093X","position":26,"is_corresponding":false},{"id":1163477,"name":"Fu‐Qiang Gong","orcid":"0009-0008-7688-0901","position":27,"is_corresponding":false},{"id":1163921,"name":"Linshuang Zhang","orcid":null,"position":28,"is_corresponding":false},{"id":1163478,"name":"Mengchao Shi","orcid":"0000-0002-5676-2739","position":29,"is_corresponding":false},{"id":1163479,"name":"Fu‐Zhi Dai","orcid":"0000-0003-3115-4363","position":30,"is_corresponding":false},{"id":61660,"name":"Darrin M. 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