{"id":268229,"date":"2025-09-02T15:13:10","date_gmt":"2025-09-02T07:13:10","guid":{"rendered":"http:\/\/www.cailiaoniu.com\/?p=268229"},"modified":"2025-09-02T15:13:10","modified_gmt":"2025-09-02T07:13:10","slug":"apl-machine-learning%ef%bc%9a%e4%b8%80%e7%a7%8d%e5%9f%ba%e4%ba%8e%e5%9b%be%e7%a5%9e%e7%bb%8f%e7%bd%91%e7%bb%9c%ef%bc%88mpnn%ef%bc%89%e7%9a%84%e6%9d%90%e6%96%99%e5%9b%be%e8%b0%b1%e6%9e%84%e5%bb%ba","status":"publish","type":"post","link":"http:\/\/www.cailiaoniu.com\/?p=268229","title":{"rendered":"APL Machine Learning\uff1a\u4e00\u79cd\u57fa\u4e8e\u56fe\u795e\u7ecf\u7f51\u7edc\uff08MPNN\uff09\u7684\u6750\u6599\u56fe\u8c31\u6784\u5efa\u65b9\u6cd5"},"content":{"rendered":"\n<p>\u6750\u6599\u4fe1\u606f\u5b66\uff08MI\uff09\u6e90\u4e8e\u6750\u6599\u79d1\u5b66\u4e0e\u6570\u636e\u79d1\u5b66\u7684\u878d\u5408\uff0c\u5177\u6709\u6781\u5927\u5730\u52a0\u901f\u6750\u6599\u5f00\u53d1\u548c\u53d1\u73b0\u8fc7\u7a0b\u7684\u6f5c\u529b\u3002\u5c3d\u7ba1MI\u4f9d\u8d56\u4e8e\u8ba1\u7b97\u7814\u7a76\u548c\u5b9e\u9a8c\u7814\u7a76\u7684\u6570\u636e\uff0c\u4f46\u4e24\u8005\u7684\u6574\u5408\u4ecd\u7136\u5177\u6709\u6311\u6218\u6027\u3002\u65e5\u672cTohoku University\u5927\u5b66<strong>T. Tomai<\/strong>\u56e2\u961f\u5f00\u53d1\u4e86\u4e00\u79cd\u57fa\u4e8e\u56fe\u795e\u7ecf\u7f51\u7edc\uff08MPNN\uff09\u7684\u6750\u6599\u56fe\u8c31\u6784\u5efa\u65b9\u6cd5\uff0c\u901a\u8fc7\u6574\u5408\u8ba1\u7b97\u6570\u636e\u5e93\uff08Materials Project\uff09\u4e0e\u5b9e\u9a8c\u6570\u636e\u5e93\uff08StarryData2\uff09\u4e2d\u7684\u70ed\u7535\u6750\u6599\u6570\u636e\uff0c\u5c06\u9ad8\u7ef4\u7ed3\u6784\u7279\u5f81\u964d\u7ef4\u81f3\u4e8c\u7ef4\u53ef\u89c6\u5316\u7a7a\u95f4\uff0c\u751f\u6210\u80fd\u591f\u53cd\u6620\u6750\u6599\u7ed3\u6784\u76f8\u4f3c\u6027\u4e0e\u6027\u80fd\u5206\u5e03\uff08\u5982zT\u503c\uff09\u7684\u6750\u6599\u56fe\u8c31\u3002\u8be5\u56fe\u8c31\u4e0d\u4ec5\u80fd\u6709\u6548\u6355\u6349\u6750\u6599\u7684\u7ed3\u6784\u590d\u6742\u6027\uff0c\u8bc6\u522b\u9ad8\u6027\u80fd\u6750\u6599\u533a\u57df\uff0c\u8fd8\u53ef\u901a\u8fc7\u4ea4\u4e92\u5f0f\u5de5\u5177\u6307\u5bfc\u5b9e\u9a8c\u7814\u7a76\u8005\u9009\u62e9\u53ef\u5408\u6210\u76ee\u6807\u6750\u6599\u3001\u63a8\u8350\u5408\u6210\u8def\u5f84\uff0c\u4ece\u800c\u663e\u8457\u52a0\u901f\u6750\u6599\u53d1\u73b0\u8fc7\u7a0b\uff0c\u4e3a\u5f25\u5408\u8ba1\u7b97\u8bbe\u8ba1\u4e0e\u5b9e\u9a8c\u7814\u7a76\u4e4b\u95f4\u7684\u5dee\u8ddd\u63d0\u4f9b\u4e86\u65b0\u8303\u5f0f\u3002\u7814\u7a76\u6210\u679c\u4ee5A materials map integrating experimental and computational data via graph-based machine learning for enhanced materials discovery\u4e3a\u9898\u53d1\u8868\u4e8eAPL Machine Learning\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"862\" height=\"310\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2025\/09\/wechat_2025-09-02_144446_090.png\" alt=\"\" class=\"wp-image-268230\"\/><\/figure>\n\n\n\n<h3 class=\"wp-block-heading\">\u4e00\u3001<strong>\u6570\u636e\u6574\u5408\u65b9\u6cd5\u7684\u521b\u65b0<\/strong><\/h3>\n\n\n\n<p><strong>\u5b9e\u9a8c\u4e0e\u8ba1\u7b97\u6570\u636e\u7684\u878d\u5408<\/strong>\uff1a\u63d0\u51fa\u4e86\u4e00\u79cd\u5c06\u5b9e\u9a8c\u6570\u636e\uff08\u6765\u81eaStarryData2\uff09\u4e0e\u8ba1\u7b97\u6570\u636e\uff08\u6765\u81eaMaterials Project\uff09\u6574\u5408\u7684\u65b9\u6cd5\u3002\u901a\u8fc7\u8bad\u7ec3\u673a\u5668\u5b66\u4e60\u6a21\u578b\u9884\u6d4b\u5b9e\u9a8czT\u503c\uff0c\u5e76\u5c06\u5176\u5e94\u7528\u4e8e\u8ba1\u7b97\u6570\u636e\u5e93\u4e2d\u7684\u6750\u6599\uff0c\u6784\u5efa\u4e86\u4e00\u4e2a\u7edf\u4e00\u7684\u6570\u636e\u96c6\uff0c\u514b\u670d\u4e86\u4e24\u79cd\u6570\u636e\u6e90\u5728\u683c\u5f0f\u3001\u5185\u5bb9\u548c\u53ef\u9760\u6027\u4e0a\u7684\u5dee\u5f02\u3002<\/p>\n\n\n\n<h3 class=\"wp-block-heading\">\u4e8c\u3001<strong>\u56fe\u795e\u7ecf\u7f51\u7edc\u9a71\u52a8\u7684\u6750\u6599\u56fe\u8c31\u6784\u5efa<\/strong><\/h3>\n\n\n\n<p><strong>\u57fa\u4e8e\u56fe\u8868\u793a\u7684\u6750\u6599\u7ed3\u6784\u5efa\u6a21<\/strong>\uff1a\u4f7f\u7528MatDeepLearn (MDL) \u6846\u67b6\uff0c\u5c06\u6676\u4f53\u7ed3\u6784\u8868\u793a\u4e3a\u56fe\uff08\u8282\u70b9\u4e3a\u539f\u5b50\uff0c\u8fb9\u4e3a\u76f8\u4e92\u4f5c\u7528\uff09\uff0c\u5e76\u901a\u8fc7\u56fe\u5377\u79ef\u795e\u7ecf\u7f51\u7edc\uff08\u5982MPNN\u3001CGCNN\u7b49\uff09\u63d0\u53d6\u9ad8\u7ef4\u7ed3\u6784\u7279\u5f81\u3002<\/p>\n\n\n\n<p><strong>\u6750\u6599\u56fe\u8c31\u7684\u53ef\u89c6\u5316<\/strong>\uff1a\u5229\u7528t-SNE\u964d\u7ef4\u6280\u672f\u5c06\u9ad8\u7ef4\u7279\u5f81\u6620\u5c04\u5230\u4e8c\u7ef4\u7a7a\u95f4\uff0c\u751f\u6210\u6750\u6599\u56fe\u8c31\uff08materials map\uff09\uff0c\u76f4\u89c2\u5c55\u793a\u6750\u6599\u4e4b\u95f4\u7684\u7ed3\u6784\u76f8\u4f3c\u6027\u4e0e\u6027\u8d28\u5206\u5e03\u3002<\/p>\n\n\n\n<h3 class=\"wp-block-heading\">\u4e09\u3001<strong>\u7ed3\u6784\u590d\u6742\u6027\u7684\u6709\u6548\u6355\u6349<\/strong><\/h3>\n\n\n\n<p><strong>MPNN\u5728\u7ed3\u6784\u8868\u793a\u4e0a\u7684\u4f18\u52bf<\/strong>\uff1a\u7814\u7a76\u53d1\u73b0\uff0cMPNN\u67b6\u6784\u5728\u6355\u6349\u6750\u6599\u7ed3\u6784\u590d\u6742\u6027\u65b9\u9762\u8868\u73b0\u4f18\u5f02\uff0c\u80fd\u751f\u6210\u66f4\u5177\u7ed3\u6784\u533a\u5206\u5ea6\u7684\u6750\u6599\u56fe\u8c31\uff0c\u5c3d\u7ba1\u5176\u5728\u9884\u6d4b\u7cbe\u5ea6\u4e0a\u672a\u5fc5\u6700\u4f18\u3002<\/p>\n\n\n\n<p><strong>\u5206\u652f\u7ed3\u6784\u5206\u6790<\/strong>\uff1a\u56fe\u8c31\u4e2d\u8bc6\u522b\u51fa\u4e24\u4e2a\u660e\u663e\u5206\u652f\uff08BR1\u548cBR2\uff09\uff0c\u5206\u522b\u5bf9\u5e94\u9ad8\u590d\u6742\u5ea6\uff08\u5982Ga(Ag\u2083Se\u2082)\u2083\uff09\u548c\u4f4e\u590d\u6742\u5ea6\uff08\u5982Bi\u2082Te\u2083\uff09\u7ed3\u6784\uff0c\u5e76\u901a\u8fc7\u5143\u7d20\u7ec4\u6210\u3001\u539f\u5b50\u4f4d\u6570\u3001\u4f53\u79ef\u7b49\u5c5e\u6027\u8fdb\u884c\u9a8c\u8bc1\u3002<\/p>\n\n\n\n<h3 class=\"wp-block-heading\">\u56db\u3001<strong>\u6750\u6599\u56fe\u8c31\u7684\u5b9e\u7528\u6027\u4e0e\u53ef\u89e3\u91ca\u6027<\/strong><\/h3>\n\n\n\n<p><strong>\u805a\u7c7b\u5206\u6790\u4e0e\u5143\u7d20\u5206\u5e03<\/strong>\uff1a\u901a\u8fc7k-means\u805a\u7c7b\uff08k=10\uff09\u548c\u5143\u7d20\u9891\u7387\u5206\u6790\uff0c\u63ed\u793a\u4e86\u4e0d\u540c\u533a\u57df\u6750\u6599\u7684\u7ec4\u6210\u89c4\u5f8b\uff0c\u5e2e\u52a9\u8bc6\u522b\u9ad8\u6027\u80fd\u6750\u6599\u533a\u57df\u3002<\/p>\n\n\n\n<p><strong>\u4ea4\u4e92\u5f0f\u63a2\u7d22\u5de5\u5177<\/strong>\uff1a\u63d0\u4f9b\u57fa\u4e8ePlotly\u7684\u4ea4\u4e92\u5f0f\u56fe\u8c31\uff0c\u652f\u6301\u591a\u7ef4\u5ea6\u6570\u636e\u63a2\u7d22\uff08\u6210\u5206\u3001\u7ed3\u6784\u3001\u6027\u8d28\u7b49\uff09\uff0c\u589e\u5f3a\u7528\u6237\u4f53\u9a8c\u4e0e\u5b9e\u7528\u6027\u3002<\/p>\n\n\n\n<p><strong>\u5408\u6210\u8def\u5f84\u5efa\u8bae<\/strong>\uff1a\u901a\u8fc7\u7ed3\u6784\u76f8\u4f3c\u6027\u63a8\u8350\u5408\u6210\u8def\u5f84\uff08\u5982Ge\u2083(Te\u2084As)\u2082\u4e0eSn(SbTe\u2082)\u2082\u7ed3\u6784\u76f8\u4f3c\uff0c\u53ef\u501f\u9274\u5176\u5408\u6210\u65b9\u6cd5\uff09\uff0c\u52a0\u901f\u5b9e\u9a8c\u9a8c\u8bc1\u3002<\/p>\n\n\n\n<h3 class=\"wp-block-heading\">\u4e94\u3001<strong>\u7cfb\u7edf\u6027\u7684\u6a21\u578b\u6bd4\u8f83\u4e0e\u5206\u6790<\/strong><\/h3>\n\n\n\n<p><strong>\u591a\u79cd\u56fe\u795e\u7ecf\u7f51\u7edc\u7684\u5bf9\u6bd4<\/strong>\uff1a\u7cfb\u7edf\u8bc4\u4f30\u4e86MPNN\u3001CGCNN\u3001MEGNet\u3001GCN\u3001SchNet\u7b49\u6a21\u578b\u5728zT\u9884\u6d4b\u548c\u56fe\u8c31\u751f\u6210\u4e0a\u7684\u8868\u73b0\uff0c\u660e\u786eMPNN\u5728\u7ed3\u6784\u8868\u793a\u4e0a\u7684\u4f18\u52bf\u3002<\/p>\n\n\n\n<p><strong>\u8bad\u7ec3\u673a\u5236\u5206\u6790<\/strong>\uff1a\u901a\u8fc7\u63a7\u5236NN\u548cGRU\u6a21\u5757\u7684\u5f00\u5173\uff0c\u9a8c\u8bc1\u4e86\u5404\u7ec4\u4ef6\u5bf9\u56fe\u8c31\u7ed3\u6784\u7ec4\u7ec7\u7684\u91cd\u8981\u6027\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-full is-resized\"><img loading=\"lazy\" decoding=\"async\" width=\"504\" height=\"227\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2025\/09\/1.png\" alt=\"\" class=\"wp-image-268232\" style=\"width:840px;height:auto\"\/><\/figure>\n\n\n\n<p>\u56fe1\uff1a\u672c\u7814\u7a76\u4e2d\u91c7\u7528\u7684\u6570\u636e\u6d41\u548c\u6570\u636e\u5206\u6790\u6d41\u7a0b\u793a\u610f\u56fe<\/p>\n\n\n\n<figure class=\"wp-block-image size-full is-resized\"><img loading=\"lazy\" decoding=\"async\" width=\"340\" height=\"272\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2025\/09\/2.png\" alt=\"\" class=\"wp-image-268233\" style=\"width:840px;height:auto\"\/><\/figure>\n\n\n\n<p>\u56fe2\uff1a\u7531MDL\u4f7f\u7528MPNN\u67b6\u6784\u751f\u6210\u7684\u6750\u6599\u56fe\u8c31\uff0c\u7528\u4e8e\u57fa\u4e8e\u56fe\u8bba\u7684\u6750\u6599\u5c5e\u6027\u5efa\u6a21\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-full is-resized\"><img loading=\"lazy\" decoding=\"async\" width=\"597\" height=\"456\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2025\/09\/3.png\" alt=\"\" class=\"wp-image-268235\" style=\"width:840px;height:auto\"\/><\/figure>\n\n\n\n<p>\u56fe3\uff1a\u57fa\u4e8e\u56fe2\u4e2d\u4f7f\u7528\u7684\u76f8\u540c\u6570\u636e\u751f\u6210\u7684\u6750\u8d28\u56fe<\/p>\n\n\n\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"520\" height=\"897\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2025\/09\/0000.jpeg\" alt=\"\" class=\"wp-image-268236\"\/><\/figure>\n\n\n\n<p>\u56fe4\uff1a(a) \u901a\u8fc7k-means\u805a\u7c7b\uff08k=10\uff09\u5f97\u5230\u7684\u6309\u805a\u7c7b\u7f16\u53f7\u7740\u8272\u7684\u6750\u6599\u56fe\u3002(b-k) \u6bcf\u4e2a\u805a\u7c7b\u4e2d\u5305\u542b\u7684\u6750\u6599\u7684\u5143\u7d20\u7ec4\u6210\u5206\u6790\u7ed3\u679c\u3002<\/p>\n\n\n\n<p>\u8bba\u6587\u5730\u5740\uff1a<a href=\"https:\/\/pubs.aip.org\/aip\/aml\/article\/3\/3\/036104\/3355901\/A-materials-map-integrating-experimental-and\">https:\/\/pubs.aip.org\/aip\/aml\/article\/3\/3\/036104\/3355901\/A-materials-map-integrating-experimental-and<\/a><\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u6750\u6599\u4fe1\u606f\u5b66\uff08MI\uff09\u6e90\u4e8e\u6750\u6599\u79d1\u5b66\u4e0e\u6570\u636e\u79d1\u5b66\u7684\u878d\u5408\uff0c\u5177\u6709\u6781\u5927\u5730\u52a0\u901f\u6750\u6599\u5f00\u53d1\u548c\u53d1\u73b0\u8fc7\u7a0b\u7684\u6f5c\u529b\u3002\u5c3d\u7ba1MI\u4f9d\u8d56\u4e8e\u8ba1\u7b97\u7814\u7a76\u548c\u5b9e\u9a8c\u7814\u7a76\u7684\u6570\u636e\uff0c\u4f46\u4e24\u8005\u7684\u6574\u5408\u4ecd\u7136\u5177\u6709\u6311\u6218\u6027\u3002\u65e5\u672c&#8230;<\/p>\n","protected":false},"author":2,"featured_media":0,"comment_status":"open","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[2],"tags":[],"class_list":["post-268229","post","type-post","status-publish","format-standard","hentry","category-keji"],"_links":{"self":[{"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts\/268229"}],"collection":[{"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/users\/2"}],"replies":[{"embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=268229"}],"version-history":[{"count":3,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts\/268229\/revisions"}],"predecessor-version":[{"id":268237,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts\/268229\/revisions\/268237"}],"wp:attachment":[{"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=268229"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=268229"},{"taxonomy":"post_tag","embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=268229"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}