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| Format: | Preprint |
| Published: |
2023
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| Online Access: | https://arxiv.org/abs/2307.08423 |
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| _version_ | 1866911075384950784 |
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| author | Zhang, Xuan Wang, Limei Helwig, Jacob Luo, Youzhi Fu, Cong Xie, Yaochen Liu, Meng Lin, Yuchao Xu, Zhao Yan, Keqiang Adams, Keir Weiler, Maurice Li, Xiner Fu, Tianfan Wang, Yucheng Strasser, Alex Yu, Haiyang Xie, YuQing Fu, Xiang Xu, Shenglong Liu, Yi Du, Yuanqi Saxton, Alexandra Ling, Hongyi Lawrence, Hannah Stärk, Hannes Gui, Shurui Edwards, Carl Gao, Nicholas Ladera, Adriana Wu, Tailin Hofgard, Elyssa F. Tehrani, Aria Mansouri Wang, Rui Daigavane, Ameya Bohde, Montgomery Kurtin, Jerry Huang, Qian Phung, Tuong Xu, Minkai Joshi, Chaitanya K. Mathis, Simon V. Azizzadenesheli, Kamyar Fang, Ada Aspuru-Guzik, Alán Bekkers, Erik Bronstein, Michael Zitnik, Marinka Anandkumar, Anima Ermon, Stefano Liò, Pietro Yu, Rose Günnemann, Stephan Leskovec, Jure Ji, Heng Sun, Jimeng Barzilay, Regina Jaakkola, Tommi Coley, Connor W. Qian, Xiaoning Qian, Xiaofeng Smidt, Tess Ji, Shuiwang |
| author_facet | Zhang, Xuan Wang, Limei Helwig, Jacob Luo, Youzhi Fu, Cong Xie, Yaochen Liu, Meng Lin, Yuchao Xu, Zhao Yan, Keqiang Adams, Keir Weiler, Maurice Li, Xiner Fu, Tianfan Wang, Yucheng Strasser, Alex Yu, Haiyang Xie, YuQing Fu, Xiang Xu, Shenglong Liu, Yi Du, Yuanqi Saxton, Alexandra Ling, Hongyi Lawrence, Hannah Stärk, Hannes Gui, Shurui Edwards, Carl Gao, Nicholas Ladera, Adriana Wu, Tailin Hofgard, Elyssa F. Tehrani, Aria Mansouri Wang, Rui Daigavane, Ameya Bohde, Montgomery Kurtin, Jerry Huang, Qian Phung, Tuong Xu, Minkai Joshi, Chaitanya K. Mathis, Simon V. Azizzadenesheli, Kamyar Fang, Ada Aspuru-Guzik, Alán Bekkers, Erik Bronstein, Michael Zitnik, Marinka Anandkumar, Anima Ermon, Stefano Liò, Pietro Yu, Rose Günnemann, Stephan Leskovec, Jure Ji, Heng Sun, Jimeng Barzilay, Regina Jaakkola, Tommi Coley, Connor W. Qian, Xiaoning Qian, Xiaofeng Smidt, Tess Ji, Shuiwang |
| contents | Advances in artificial intelligence (AI) are fueling a new paradigm of discoveries in natural sciences. Today, AI has started to advance natural sciences by improving, accelerating, and enabling our understanding of natural phenomena at a wide range of spatial and temporal scales, giving rise to a new area of research known as AI for science (AI4Science). Being an emerging research paradigm, AI4Science is unique in that it is an enormous and highly interdisciplinary area. Thus, a unified and technical treatment of this field is needed yet challenging. This work aims to provide a technically thorough account of a subarea of AI4Science; namely, AI for quantum, atomistic, and continuum systems. These areas aim at understanding the physical world from the subatomic (wavefunctions and electron density), atomic (molecules, proteins, materials, and interactions), to macro (fluids, climate, and subsurface) scales and form an important subarea of AI4Science. A unique advantage of focusing on these areas is that they largely share a common set of challenges, thereby allowing a unified and foundational treatment. A key common challenge is how to capture physics first principles, especially symmetries, in natural systems by deep learning methods. We provide an in-depth yet intuitive account of techniques to achieve equivariance to symmetry transformations. We also discuss other common technical challenges, including explainability, out-of-distribution generalization, knowledge transfer with foundation and large language models, and uncertainty quantification. To facilitate learning and education, we provide categorized lists of resources that we found to be useful. We strive to be thorough and unified and hope this initial effort may trigger more community interests and efforts to further advance AI4Science. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2307_08423 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems Zhang, Xuan Wang, Limei Helwig, Jacob Luo, Youzhi Fu, Cong Xie, Yaochen Liu, Meng Lin, Yuchao Xu, Zhao Yan, Keqiang Adams, Keir Weiler, Maurice Li, Xiner Fu, Tianfan Wang, Yucheng Strasser, Alex Yu, Haiyang Xie, YuQing Fu, Xiang Xu, Shenglong Liu, Yi Du, Yuanqi Saxton, Alexandra Ling, Hongyi Lawrence, Hannah Stärk, Hannes Gui, Shurui Edwards, Carl Gao, Nicholas Ladera, Adriana Wu, Tailin Hofgard, Elyssa F. Tehrani, Aria Mansouri Wang, Rui Daigavane, Ameya Bohde, Montgomery Kurtin, Jerry Huang, Qian Phung, Tuong Xu, Minkai Joshi, Chaitanya K. Mathis, Simon V. Azizzadenesheli, Kamyar Fang, Ada Aspuru-Guzik, Alán Bekkers, Erik Bronstein, Michael Zitnik, Marinka Anandkumar, Anima Ermon, Stefano Liò, Pietro Yu, Rose Günnemann, Stephan Leskovec, Jure Ji, Heng Sun, Jimeng Barzilay, Regina Jaakkola, Tommi Coley, Connor W. Qian, Xiaoning Qian, Xiaofeng Smidt, Tess Ji, Shuiwang Machine Learning Computational Physics Advances in artificial intelligence (AI) are fueling a new paradigm of discoveries in natural sciences. Today, AI has started to advance natural sciences by improving, accelerating, and enabling our understanding of natural phenomena at a wide range of spatial and temporal scales, giving rise to a new area of research known as AI for science (AI4Science). Being an emerging research paradigm, AI4Science is unique in that it is an enormous and highly interdisciplinary area. Thus, a unified and technical treatment of this field is needed yet challenging. This work aims to provide a technically thorough account of a subarea of AI4Science; namely, AI for quantum, atomistic, and continuum systems. These areas aim at understanding the physical world from the subatomic (wavefunctions and electron density), atomic (molecules, proteins, materials, and interactions), to macro (fluids, climate, and subsurface) scales and form an important subarea of AI4Science. A unique advantage of focusing on these areas is that they largely share a common set of challenges, thereby allowing a unified and foundational treatment. A key common challenge is how to capture physics first principles, especially symmetries, in natural systems by deep learning methods. We provide an in-depth yet intuitive account of techniques to achieve equivariance to symmetry transformations. We also discuss other common technical challenges, including explainability, out-of-distribution generalization, knowledge transfer with foundation and large language models, and uncertainty quantification. To facilitate learning and education, we provide categorized lists of resources that we found to be useful. We strive to be thorough and unified and hope this initial effort may trigger more community interests and efforts to further advance AI4Science. |
| title | Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems |
| topic | Machine Learning Computational Physics |
| url | https://arxiv.org/abs/2307.08423 |