{"id":38167,"date":"2020-05-27T00:00:31","date_gmt":"2020-05-26T16:00:31","guid":{"rendered":"https:\/\/case.ntu.edu.tw\/blog\/?p=38167"},"modified":"2021-12-28T01:35:21","modified_gmt":"2021-12-27T17:35:21","slug":"%e6%96%b0%e5%9e%8b%e6%8a%97%e7%94%9f%e7%b4%a0%e9%96%8b%e7%99%bc%ef%bc%8c%e6%a9%9f%e5%99%a8%e5%ad%b8%e7%bf%92%e7%ab%8b%e5%a4%a7%e5%8a%9f","status":"publish","type":"post","link":"https:\/\/case.ntu.edu.tw\/blog\/?p=38167","title":{"rendered":"\u65b0\u578b\u6297\u751f\u7d20\u958b\u767c\uff0c\u6a5f\u5668\u5b78\u7fd2\u7acb\u5927\u529f"},"content":{"rendered":"
\n
\"\u65b0\u578b\u6297\u751f\u7d20\u958b\u767c\uff0c\u6a5f\u5668\u5b78\u7fd2\u7acb\u5927\u529f\"<\/div>\n<\/div>\n
\n
\n

\u7de8\u8b6f\uff0f\u8a31\u5b88\u5091<\/strong><\/p>\n

\u7814\u767c\u65b0\u578b\u6297\u751f\u7d20\u7684\u56b4\u5cfb\u6311\u6230<\/strong><\/p>\n

\u9577\u4e45\u4ee5\u4f86\uff0c\u65b0\u578b\u6297\u751f\u7d20\u7684\u7814\u767c\u4e00\u76f4\u662f\u500b\u67af\u71e5\u5197\u9577\u7684\u904e\u7a0b\u3002\u751f\u7269\u5b78\u5bb6\u5fc5\u9808\u82b1\u4e0a\u7121\u6578\u5c0f\u6642\u5728\u571f\u58e4\u4e2d\u53cd\u8986\u7ffb\u627e\u80fd\u5920\u6bba\u6b7b\u6709\u5bb3\u7d30\u83cc\u7684\u5fae\u751f\u7269\uff0c\u4e26\u5206\u96e2\u51fa\u6709\u6548\u6210\u5206\u3002\u7136\u800c\u4f34\u96a8\u8457\u5177\u6709\u6297\u85e5\u6027\u7684\u8d85\u7d1a\u7d30\u83cc\u958b\u59cb\u5927\u5e45\u50b3\u64ad\u5f8c\uff0c\u5c0b\u627e\u672a\u53d7\u6c61\u67d3\u7684\u65b0\u7586\u571f\u8b8a\u5f97\u76ca\u767c\u56f0\u96e3\uff0c\u7814\u767c\u65b0\u578b\u6297\u751f\u7d20\u7684\u7a81\u7834\u6a5f\u6703\u4e5f\u8d8a\u4f86\u8d8a\u5c11\u3002\u6240\u5e78\u4eba\u5de5\u667a\u6167\u70ba\u751f\u7269\u5b78\u5bb6\u5011\u63d0\u4f9b\u4e86\u4e00\u500b\u7d55\u4f73\u7684\u6a5f\u6703\uff0c\u5c07\u641c\u5c0b\u5834\u6240\u7531\u91ce\u5916\u8f49\u79fb\u81f3\u5206\u5b50\u8cc7\u6599\u5eab\uff0c\u63a2\u7d22\u904e\u53bb\u4e0d\u66fe\u767c\u73fe\u7684\u6297\u751f\u7d20\u7d50\u69cb\u3002<\/p>\n

\u65e5\u524d\uff0c\u9ebb\u7701\u7406\u5de5\u5b78\u9662\u96fb\u8166\u79d1\u5b78\u548c\u4eba\u5de5\u667a\u6167\u6559\u6388Regina Barzilay\u8207\u751f\u7269\u5de5\u7a0b\u5b78\u6559\u6388James Collins\u5171\u540c\u5408\u4f5c\uff0c\u900f\u904e\u6a5f\u5668\u5b78\u7fd2\u627e\u51fa\u80fd\u5920\u62b5\u6297\u4e16\u754c\u4e0a\u6700\u9811\u5f37\u75c5\u539f\u9ad4\u7684\u6f5b\u529b\u5206\u5b50\u3002\u4ed6\u5011\u7684\u7814\u7a76\u4e3b\u8981\u662f\u4f7f\u7528\u4e00\u7a2e\u7a31\u70ba\u300c\u6d88\u606f\u50b3\u905e\u795e\u7d93\u7db2\u8def\u300d\uff08Message Passing Neural Network\uff0cMPNN\uff09\u7684\u6a21\u578b\uff0c\u4f7f\u7528\u7279\u5225\u7684\u8655\u7406\u5c64\u4f86\u5206\u6790\u5206\u5b50\u7d50\u69cb\u4ee5\u7be9\u9078\u51fa\u60f3\u8981\u7684\u5206\u5b50\u7279\u6027\u3002<\/p>\n

\u6d88\u606f\u50b3\u905e\u795e\u7d93\u7db2\u8def<\/strong><\/p>\n

\u9996\u5148\u5f9e\u6a5f\u5668\u5b78\u7fd2\u7684\u89d2\u5ea6\u4f86\u770b\uff0c\u5206\u5b50\u7d50\u69cb\u5176\u5be6\u5929\u751f\u5c31\u76f8\u7576\u9069\u5408\u7528\u4ee5\u8a13\u7df4\u6a21\u578b\uff1a\u4ee5\u539f\u5b50\u70ba\u7d50\u9ede\u3001\u5316\u5b78\u9375\u70ba\u9023\u7dda\uff0c\u5c0d\u65bc\u5716\u5f62\u6578\u64da\u800c\u8a00\uff0c\u9019\u7a2e\u5716\u5f62\u7684\u5c0d\u7a31\u4e0d\u8b8a\u6027\u662f\u6a5f\u5668\u5b78\u7fd2\u6a21\u578b\u4e00\u500b\u7279\u5225\u7406\u60f3\u7684\u5c6c\u6027\uff0c\u4e26\u4e14\u5728\u9019\u4e00\u9818\u57df\u4e5f\u6709\u8a31\u591a\u6709\u8da3\u7684\u7814\u7a76\u3002\u800cMPNN\u7684\u7279\u9ede\uff0c\u5c31\u5728\u65bc\u5b78\u7fd2\u5716\u7684\u8cc7\u8a0a\uff0c\u5c07\u5716\u4f5c\u70ba\u8f38\u5165\u5f8c\uff0c\u7d66\u51fa\u5c6c\u6027\u7684\u9810\u6e2c\u3002<\/p>\n

\u66f4\u8a73\u7d30\u5730\u4f86\u8aaa\uff0cMPNN\u7684\u7d50\u69cb\u5206\u70ba\u5169\u500b\u968e\u6bb5\uff1a\u6d88\u606f\u50b3\u905e\u968e\u6bb5\uff08Message passing phase\uff09\u4ee5\u53ca\u8b80\u51fa\u968e\u6bb5\uff08Readout phase\uff09\u3002\u6d88\u606f\u50b3\u905e\u968e\u6bb5\u6d88\u5316\u8f38\u5165\u7684\u5716\u4e26\u8490\u96c6\u5176\u7d50\u69cb\u7684\u8cc7\u8a0a\uff0c\u5efa\u7acb\u795e\u7d93\u8868\u5fb5\uff08neural representation\uff09\uff1b\u8b80\u51fa\u968e\u6bb5\u5247\u4f7f\u7528\u4e00\u500b\u8b80\u51fa\u51fd\u6578\u4f86\u8a08\u7b97\u51fa\u5c6c\u6027\u7684\u9810\u6e2c\u503c\u3002\u56de\u5230\u4e0a\u8ff0\u7684\u4f8b\u5b50\uff0c\u7814\u7a76\u4eba\u54e1\u6703\u5c07\u5206\u5b50\u7d50\u69cb\u8f49\u63db\u70ba\u539f\u5b50\u8207\u5316\u5b78\u9375\u7684\u5716\u7528\u4ee5\u8a13\u7df4MPNN\uff0c\u800c\u5f8c\u6a21\u578b\u8f38\u51fa\u5206\u5b50\u7684\u91cf\u5b50\u614b\uff0c\u8b93\u79d1\u5b78\u5bb6\u80fd\u627e\u5230\u611f\u8208\u8da3\u7684\u5206\u5b50\u7279\u6027\u3002<\/p>\n

\"\"<\/p>\n

\u6d88\u606f\u50b3\u905e\u795e\u7d93\u7db2\u8def\u7684\u6a21\u578b\u7d50\u69cb\u3002\uff08\u5716\u7247\u4f86\u6e90\uff1aM. Abdughani et al., 2019.\uff09<\/p>\n<\/div>\n

\u7d50\u679c\u8207\u6210\u6548<\/strong><\/p>\n

\u9019\u9805\u7814\u7a76\u4e2d\uff0c\u7814\u7a76\u4eba\u54e1\u6700\u7d42\u5728\u6a5f\u5668\u7684\u5354\u52a9\u4e0b\u767c\u73fe\u4e86\u4e00\u7a2e\u88ab\u7a31\u70bahalicin\u7684\u5206\u5b50\uff0c\u53ef\u4ee5\u6709\u6548\u6cbb\u7642\u80c3\u8178\u9053\u7684\u96e3\u6cbb\u68ad\u72c0\u82bd\u80de\u687f\u83cc\uff08Clostridium difficile<\/em>\uff09\u3002\u9664\u6b64\u4e4b\u5916\uff0c\u9084\u767c\u73fe\u4e86\u5176\u4ed6\u516b\u7a2e\u6297\u83cc\u5316\u5408\u7269\uff0c\u5b83\u5011\u7684\u7d50\u69cb\u8207\u5df2\u77e5\u7684\u6297\u751f\u7d20\u6709\u5f88\u5927\u7684\u5dee\u7570\u3002Collins\u8868\u793a\uff1a\u300c\u5229\u7528\u4eba\u5de5\u667a\u6167\u80fd\u5920\u975e\u5e38\u76f4\u63a5\u5730\u964d\u4f4e\u6297\u751f\u7d20\u958b\u767c\u968e\u6bb5\u7684\u6210\u672c\u3002\u6709\u4e86\u9019\u4e9b\u6a21\u578b\uff0c\u6211\u5011\u73fe\u5728\u53ef\u4ee5\u7528\u66f4\u77ed\u7684\u6642\u9593\u8207\u82b1\u66f4\u5c11\u7684\u9322\u4f86\u627e\u5230\u65b0\u7684\u5316\u5b78\u5206\u5b50\u3002\u300d<\/p>\n

\u53f2\u4e39\u798f\u5927\u5b78\u7684\u751f\u91ab\u8cc7\u8a0a\u5b78\u6559\u6388Nigam Shah\u4e5f\u8aaa\uff1a\u65b0\u65b9\u6cd5\u5c07\u5206\u5b50\u7684\u641c\u7d22\u7a7a\u9593\u64f4\u5c55\u5230\u4e86\u6211\u5011\u4ee5\u5f80\u6240\u4e0d\u77e5\u9053\u7684\u7dad\u5ea6\u3002\u96d6\u7136\u627e\u51fa\u6709\u5e0c\u671b\u7684\u5206\u5b50\u53ea\u662f\u6297\u751f\u7d20\u958b\u767c\u4e2d\u7684\u7b2c\u4e00\u6b65\uff0c\u4f46\u6a5f\u5668\u5b78\u7fd2\u7121\u7591\u5927\u5927\u5730\u52a0\u5feb\u4e86\u751f\u7269\u5b78\u5bb6\u81e8\u5e8a\u524d\u7f6e\u5de5\u4f5c\uff0c\u4e26\u4f7f\u7814\u7a76\u4eba\u54e1\u66f4\u6709\u4fe1\u5fc3\uff0c\u76f8\u4fe1\u4ed6\u5011\u6240\u627e\u5230\u7684\u5206\u5b50\u80fd\u901a\u904e\u5f8c\u7e8c\u66f4\u6602\u8cb4\u3001\u66f4\u56b4\u683c\u7684\u8003\u9a57\uff0c\u6210\u70ba\u5be6\u969b\u85e5\u54c1\u3002<\/p>\n

\u00a0<\/strong><\/p>\n

\u7de8\u8b6f\u4f86\u6e90<\/strong><\/p>\n

C. Ross,\u00a0\u201cAided by machine learning, scientists find a novel antibiotic able to kill superbugs in mice\u201d<\/a>,\u00a0STAT<\/em>, 2020<\/p>\n

\u53c3\u8003\u8cc7\u6599<\/strong><\/p>\n

    \n
  1. J. Gilmer et al.,\u00a0\u201cNeural Message Passing for Quantum Chemistry\u201d<\/a>,\u00a0arXiv.org<\/em>, 2017<\/li>\n
  2. G. Dahl et al.,\u00a0\u201cPredicting Properties of Molecules with Machine Learning\u201d<\/a>,\u00a0Google AI blog<\/em>, 2017<\/li>\n
  3. M. Abdughani et al.,\u00a0\u201cProbing stop pair production at the LHC with graph neural networks\u201d<\/a>,\u00a0Springer<\/em>, 2019<\/li>\n<\/ol>\n

    (\u672c\u6587\u7531\u6559\u80b2\u90e8\u88dc\u52a9\u300cAI\u5831\u5831\u2500AI\u79d1\u666e\u63a8\u5ee3\u8a08\u756b\u300d\u57f7\u884c\u5718\u968a\u7de8\u8b6f)<\/p>\n<\/div>\n<\/div>\n","protected":false},"excerpt":{"rendered":"

    \u6297\u751f\u7d20\u7684\u958b\u767c\u4e00\u76f4\u662f\u500b\u67af\u71e5\u3001\u5197\u9577\u7684\u904e\u7a0b\uff0c\u4eba\u5de5\u667a\u6167\u63d0\u4f9b\u751f\u7269\u5b78\u5bb6\u4e00\u500b\u7d55\u4f73\u7684\u6a5f\u6703\u80fd\u8fce\u982d\u8d95\u4e0a\u8d85\u7d1a\u7d30\u83cc\u7684\u50b3\u64ad\u901f\u5ea6\u3002<\/p>\n","protected":false},"author":21,"featured_media":38168,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[3772,3293],"tags":[35,155,5550,2773],"aioseo_notices":[],"jetpack_featured_media_url":"https:\/\/case.ntu.edu.tw\/blog\/wp-content\/uploads\/2021\/12\/E.-coli-bacteria.jpg","_links":{"self":[{"href":"https:\/\/case.ntu.edu.tw\/blog\/index.php?rest_route=\/wp\/v2\/posts\/38167"}],"collection":[{"href":"https:\/\/case.ntu.edu.tw\/blog\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/case.ntu.edu.tw\/blog\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/case.ntu.edu.tw\/blog\/index.php?rest_route=\/wp\/v2\/users\/21"}],"replies":[{"embeddable":true,"href":"https:\/\/case.ntu.edu.tw\/blog\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=38167"}],"version-history":[{"count":1,"href":"https:\/\/case.ntu.edu.tw\/blog\/index.php?rest_route=\/wp\/v2\/posts\/38167\/revisions"}],"predecessor-version":[{"id":38169,"href":"https:\/\/case.ntu.edu.tw\/blog\/index.php?rest_route=\/wp\/v2\/posts\/38167\/revisions\/38169"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/case.ntu.edu.tw\/blog\/index.php?rest_route=\/wp\/v2\/media\/38168"}],"wp:attachment":[{"href":"https:\/\/case.ntu.edu.tw\/blog\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=38167"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/case.ntu.edu.tw\/blog\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=38167"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/case.ntu.edu.tw\/blog\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=38167"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}