{"id":15800,"date":"2021-04-13T08:00:30","date_gmt":"2021-04-12T23:00:30","guid":{"rendered":"https:\/\/academist-cf.com\/journal\/?p=15800"},"modified":"2021-04-07T10:44:00","modified_gmt":"2021-04-07T01:44:00","slug":"%e9%87%8f%e5%ad%90%e5%8c%96%e5%ad%a6%e3%81%a8%e6%a9%9f%e6%a2%b0%e5%ad%a6%e7%bf%92%e3%81%ae%e8%9e%8d%e5%90%88-%e5%af%86%e5%ba%a6%e6%b1%8e%e9%96%a2%e6%95%b0%e6%b3%95%e3%81%ab%e5%9f%ba%e3%81%a5","status":"publish","type":"post","link":"https:\/\/academist-cf.com\/journal\/?p=15800","title":{"rendered":"\u91cf\u5b50\u5316\u5b66\u3068\u6a5f\u68b0\u5b66\u7fd2\u306e\u878d\u5408 – \u5bc6\u5ea6\u6c4e\u95a2\u6570\u6cd5\u306b\u57fa\u3065\u304f\u6df1\u5c64\u5b66\u7fd2\u3067\u7406\u8ad6\u8a08\u7b97\u306e\u9650\u754c\u306b\u6311\u3080"},"content":{"rendered":"

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\u3053\u3053\u304b\u3089\u306f\u3001\u91cf\u5b50\u5316\u5b66\u3068\u6a5f\u68b0\u5b66\u7fd2\u306e\u878d\u5408\u306b\u95a2\u3057\u3066\u3001\u79c1\u305f\u3061\u306e\u6700\u8fd1\u306e\u7814\u7a76\u30922\u3064\u7d39\u4ecb\u3057\u307e\u3059\u3002<\/p>\n

\u3072\u3068\u3064\u3081\u306e\u7814\u7a76\u3067\u306f\u3001\u5206\u5b50\u306e\u96fb\u5b50\u5bc6\u5ea6\u3092\u6349\u3048\u308b\u6df1\u5c64\u5b66\u7fd2\u30e2\u30c7\u30eb\u3068\u3057\u3066\u300cQuantum deep field (QDF) \u300d\u3092\u63d0\u6848\u3057\u307e\u3057\u305f\u3002QDF\u30e2\u30c7\u30eb\u306e\u6982\u7565\u3092\u4e0b\u56f3\u306b\u793a\u3057\u307e\u3059\u3002<\/p>\n

\"\"
Quantum deep field\uff08QDF\uff09\u30e2\u30c7\u30eb\u306e\u6982\u7565\u56f3<\/figcaption><\/figure>\n

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\u3053\u3053\u3067\u9375\u3068\u306a\u308b\u306e\u306f\u3001\u03c8\u304b\u3089\u5f97\u3089\u308c\u308b\u96fb\u5b50\u5bc6\u5ea6\u03c1\u3068\u5206\u5b50M\u304b\u3089\u5f97\u3089\u308c\u308b\u30dd\u30c6\u30f3\u30b7\u30e3\u30ebV\u3068\u304c\u4e00\u5bfe\u4e00\u5bfe\u5fdc\u3059\u308b\u3068\u3044\u3046\u3001\u5bc6\u5ea6\u6c4e\u95a2\u6570\u7406\u8ad6\u306b\u304a\u3051\u308b\u30db\u30fc\u30d8\u30f3\u30d9\u30eb\u30b0\u2013\u30b3\u30fc\u30f3\u306e\u5b9a\u7406\u3067\u3059\uff08\u4e0a\u56f3\u306e\u03c1\u2192V\uff09\u3002\u305d\u3057\u3066\u3001\u3053\u306e\u5bfe\u5fdc\u3082\u975e\u7dda\u5f62\u306a\u306e\u3067\u3001DNN\u3092\u7528\u3044\u3066\u5b66\u7fd2\u3059\u308b\u3053\u3068\u304c\u3067\u304d\u307e\u3059\u3002\u3053\u306e\u3088\u3046\u306b\u3001\u03c8\u2192E\u3068\u306f\u9006\u5411\u304d\u306e\u03c1\u2192V\u3068\u3044\u30462\u3064DNN\u3092\u4e00\u7dd2\u306b\u5b66\u7fd2\u3059\u308b\u3053\u3068\u3067\u3001\u03c8\u304c\u5bc6\u5ea6\u6c4e\u95a2\u6570\u7406\u8ad6\u306e\u89b3\u70b9\u304b\u3089\u610f\u5473\u3092\u6301\u3061\uff08\u3053\u308c\u3092\u30b3\u30fc\u30f3\u2013\u30b7\u30e3\u30e0\u8ecc\u9053\u3068\u3044\u3044\u307e\u3059\uff09\u3001LCAO\u306b\u304a\u3051\u308b\u6ce2\u52d5\u95a2\u6570\u306e\u7dda\u5f62\u91cd\u306d\u5408\u308f\u305b\u3082\u542b\u3081\u3001\u5168\u4f53\u3068\u3057\u3066\u9069\u5207\u306a\u7269\u7406\u5236\u7d04\u3092\u8ab2\u3057\u305f\u3046\u3048\u3067\u7269\u6027\u3092\u5b66\u7fd2\u3059\u308b\u6df1\u5c64\u5b66\u7fd2\u30e2\u30c7\u30eb\u304c\u3067\u304d\u3042\u304c\u308a\u307e\u3059\u3002<\/p>\n

\u79c1\u305f\u3061\u304c\u5f37\u8abf\u3057\u305f\u3044\u306e\u306f\u3001QDF\u30e2\u30c7\u30eb\u306b\u304a\u3051\u308b1\u3064\u3072\u3068\u3064\u306e\u8a08\u7b97\u304c\u91cf\u5b50\u5316\u5b66\u306e\u89b3\u70b9\u304b\u3089\u59a5\u5f53\u304b\u3064\u5168\u4f53\u3068\u3057\u3066\u5bc6\u5ea6\u6c4e\u95a2\u6570\u6cd5\u306e\u8003\u3048\u306b\u57fa\u3065\u304f\u3053\u3068\u3067\u3001\u5b66\u7fd2\u30e2\u30c7\u30eb\u304c\u5927\u898f\u6a21\u30c7\u30fc\u30bf\u304b\u3089\u7269\u8cea\u306e\u672c\u8cea\u3067\u3042\u308b\u6ce2\u52d5\u95a2\u6570\u3084\u96fb\u5b50\u5bc6\u5ea6\u3092\u6349\u3048\u3089\u308c\u308b\u3068\u3044\u3046\u70b9\u3067\u3059\u3002<\/p>\n

\u30b0\u30e9\u30d5\u30cb\u30e5\u30fc\u30e9\u30eb\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\u3068QDF\u306e\u4e88\u6e2c\u7cbe\u5ea6\u3092\u6bd4\u8f03<\/h3>\n

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\u79c1\u305f\u3061\u306f\u3001GNN\u304c\u524d\u8ff0\u306eLCAO\uff08\u6ce2\u52d5\u95a2\u6570\u306e\u91cd\u306d\u5408\u308f\u305b\uff09\u3068\u6839\u672c\u7684\u306b\u306f\u540c\u3058\u8a08\u7b97\u3067\u3042\u308b\u3053\u3068\u3092\u793a\u3057\u307e\u3057\u305f\uff08\u4e0b\u56f3\uff09\u3002\u91cd\u8981\u306a\u9055\u3044\u306f\u3001LCAO\u306f\u91cd\u306d\u5408\u308f\u305b\u304c\u7dda\u5f62\u306a\u306e\u306b\u5bfe\u3057\u3001GNN\u306f\u91cf\u5b50\u5316\u5b66\u306e\u89b3\u70b9\u304b\u3089\u975e\u5e38\u306b\u8ca7\u5f31\u306a\u6ce2\u52d5\u95a2\u6570\u3092\u591a\u5c64\u304b\u3064\u975e\u7dda\u5f62\u306b\u91cd\u306d\u5408\u308f\u305b\u3066\u5b66\u7fd2\u3057\u3066\u3044\u308b\u70b9\u3067\u3059\u3002\u591a\u5c64\u304b\u3064\u975e\u7dda\u5f62\u3067\u5927\u91cf\u306e\u30d1\u30e9\u30e1\u30fc\u30bf\u304c\u3042\u308c\u3070\u3001\u3082\u3061\u308d\u3093\u67d4\u8edf\u306a\u6ce2\u52d5\u95a2\u6570\u3092\u8868\u73fe\u3067\u304d\u308b\u304b\u3082\u3057\u308c\u307e\u305b\u3093\u304c\u3001LCAO\u3068\u6bd4\u8f03\u3057\u3066\u3053\u306e\u3088\u3046\u306b\u89e3\u91c8\u3067\u304d\u308bGNN\u306f\u679c\u305f\u3057\u3066\u91cf\u5b50\u5316\u5b66\u7684\u306b\u59a5\u5f53\u3067\u3057\u3087\u3046\u304b\uff1f<\/p>\n

\"\"
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\"\"
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\u6700\u5f8c\u306b\u3001\u03c8\u2192\u03c1\u3067\u5f97\u3089\u308c\u305f\u96fb\u5b50\u5bc6\u5ea6\u3092\u53ef\u8996\u5316\u3057\u305f\u7d50\u679c\u3092\u4ee5\u4e0b\u306b\u793a\u3057\u307e\u3059\u3002<\/p>\n

\"\"
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\u53c2\u8003\u6587\u732e<\/b>
\n\u30fbMasashi Tsubaki and Teruyasu Mizoguchi. “Quantum deep field: Data-driven wave function, electron density generation, and atomization energy prediction and extrapolation with machine learning” Phys. Rev. Lett.<\/em>, 125<\/b>, 206401, 2020.
\nDOI: https:\/\/doi.org\/10.1103\/PhysRevLett.125.206401<\/a><\/p>\n

\u30fbMasashi Tsubaki and Teruyasu Mizoguchi. “On the equivalence of molecular graph convolution and molecular wave function with poor basis set” Advances in Neural Information Processing Systems<\/em>, 33, 2020.<\/p>\n","protected":false},"excerpt":{"rendered":"

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