Foundation Models for Discovery and Exploration in Chemical Space
化学空间发现与探索中的基础模型
机构 * Department of Mechanical Engineering, University of Michigan(密歇根大学机械工程系) ; Department of Chemical Engineering, University of Michigan(密歇根大学化学工程系) ; Department of Electrical and Computer Engineering, University of Illinois at Urbana-Champaign(伊利诺伊大学厄巴纳-香槟分校电子与计算机工程系) ; The Santa Fe Institute(圣菲研究所) ; International Computer Science Institute(国际计算机科学研究所) ; Department of Statistics, University of California, Berkeley(加州大学伯克利分校统计学系) ; Department of Computer Science, University of Chicago(芝加哥大学计算机科学系) ; Argonne National Laboratory(阿贡国家实验室) ; Idaho National Laboratory(爱达荷国家实验室) ; NVIDIA Corporation(英伟达公司) ; Osmo Labs, PBC ; AI Innovation Institute, Stony Brook University(石溪大学AI创新研究所) ; Brookhaven National Laboratory(布鲁赫斯研究所) ; Deep Forest Sciences, Palo Alto, CA(帕洛阿尔托的Deep Forest Sciences) ; Department of Aerospace Engineering, University of Michigan(密歇根大学航空航天工程系) ; Lawrence Berkeley National Laboratory(伯克利劳伦斯国家实验室)
AI总结 本文提出MIST模型,通过大规模无标签数据训练,实现对化学空间中多种分子性质的预测,展示了其在多目标电解质溶剂筛选和立体化学推理中的应用,以及在超参数感知贝叶斯神经缩放定律下的高效训练能力。
Comments Main manuscript: 30 pages (including references), 7 tables and 5 figures. Supplementary information: 158 pages (including references), 15 tables and 128 figures