{"id":246317,"date":"2023-01-29T20:53:34","date_gmt":"2023-01-29T12:53:34","guid":{"rendered":"\/\/m.iemloyee.com\/?p=246317"},"modified":"2023-01-29T20:53:34","modified_gmt":"2023-01-29T12:53:34","slug":"%e7%aa%81%e7%a0%b4%ef%bc%81%ef%bc%81%ef%bc%81nat-mach-intell%ef%bc%9a%e6%9c%ba%e5%99%a8%e6%99%ba%e8%83%bd%e5%ad%a6%e4%b9%a0%e6%96%b9%e6%b3%95%e5%8a%a9%e5%8a%9b%e5%8c%96%e5%ad%a6%e5%ae%b6%e7%b2%be","status":"publish","type":"post","link":"\/\/m.iemloyee.com\/?p=246317","title":{"rendered":"\u7a81\u7834\uff01\uff01\uff01Nat. Mach. Intell\uff1a\u673a\u5668\u667a\u80fd\u5b66\u4e60\u65b9\u6cd5\u52a9\u529b\u5316\u5b66\u5bb6\u7cbe\u51c6\u9884\u6d4b\u6709\u673a\u53cd\u5e94\u7ed3\u679c"},"content":{"rendered":"<p style=\"text-align: center;\"><strong><b>\u7a81\u7834\uff01\uff01\uff01<\/b><\/strong><strong><b>Nat. Mach. Intell<\/b><\/strong><strong><b>\uff1a\u673a\u5668\u667a\u80fd\u5b66\u4e60\u65b9\u6cd5\u52a9\u529b\u5316\u5b66\u5bb6\u7cbe\u51c6\u9884\u6d4b\u6709\u673a\u53cd\u5e94\u7ed3\u679c<\/b><\/strong><\/p>\n<p style=\"text-align: center;\"><strong><b>0<\/b><\/strong><strong><b>1<\/b><\/strong><strong><b>\u3001\u5bfc\u8bfb<\/b><\/strong><\/p>\n<p>\u5728\u5316\u5b66\u754c\u4e00\u4e2a\u516c\u8ba4\u7684\u4e8b\u5b9e\u5c31\u662f\uff0c\u51c6\u786e\u9884\u6d4b\u5316\u5b66\u53cd\u5e94\u7ed3\u679c\u5bf9\u4e8e\u5316\u5b66\u7814\u7a76\u81f3\u5173\u91cd\u8981\u3002\u73b0\u6709\u5b9e\u9a8c\u7814\u7a76\u867d\u7136\u5df2\u7ecf\u5408\u6210\u4e86\u8bf8\u591a\u65b0\u5206\u5b50\uff0c\u4e14\u4eba\u7c7b\u5728\u5176\u5e94\u7528\u9886\u57df\u7684\u63a2\u7d22\u70ed\u60c5\u9ad8\u6da8\uff0c\u4f46\u8fd9\u5f80\u5f80\u9700\u8981\u4e13\u4e1a\u7684\u5316\u5b66\u5bb6\u6765\u51c6\u786e\u9884\u6d4b\u5316\u5b66\u53cd\u5e94\u7684\u7ed3\u679c\u3002\u57fa\u4e8e\u6570\u5b57\u4fe1\u606f\u65f6\u4ee3\u81ea\u52a8\u5316\u7814\u7a76\u7684\u98de\u901f\u53d1\u5c55\uff0c\u91c7\u7528\u673a\u5668\u5b66\u4e60\u7684\u65b9\u6cd5\u6765\u9884\u6d4b\u6709\u673a\u53cd\u5e94\u7ed3\u679c\u5f15\u8d77\u4e86\u79d1\u7814\u754c\u7684\u5173\u6ce8\uff0c\u8fd9\u4e0d\u4ec5\u80fd\u591f\u8f85\u52a9\u5316\u5b66\u5bb6\u9884\u6d4b\u53cd\u5e94\u7ed3\u679c\uff0c\u8fd8\u5927\u5927\u63a8\u52a8\u4e86\u8bbe\u8ba1\u65b0\u5206\u5b50\u7684\u7814\u7a76\u3002<\/p>\n<p>\u5c3d\u7ba1\u73b0\u6709\u7684\u53cd\u5e94\u9884\u6d4b\u6a21\u578b\uff08\u57fa\u4e8e\u5e8f\u5217\u7684\u6a21\u578b\u6216\u57fa\u4e8e\u56fe\u7684\u6a21\u578b\uff09\u5728\u516c\u5171\u53cd\u5e94\u6570\u636e\u96c6\u4e0a\u8868\u73b0\u51fa\u4e0d\u9519\u7684\u51c6\u786e\u6027\uff0c\u4f46\u5b83\u4eec\u4ecd\u7136\u4ee5\u673a\u68b0\u65b9\u5f0f\u9884\u6d4b\u6709\u673a\u53cd\u5e94\u7ed3\u679c\uff0c\u8981\u4e48\u7ffb\u8bd1\u5316\u5b66\u8bed\u8a00\uff0c\u8981\u4e48\u6309\u987a\u5e8f\u7f16\u8f91\u5206\u5b50\u56fe\u3002\u800c\u4e0e\u4e4b\u5f62\u6210\u5bf9\u6bd4\u7684\u5316\u5b66\u5bb6\u4eec\u5219\u662f\u901a\u8fc7\u8bc6\u522b\u53cd\u5e94\u4e2d\u5fc3\u548c\u5206\u6790\u7535\u5b50\u8f6c\u79fb\u4ee5\u53ca\u6784\u578b\u53d8\u5316\u6765\u9884\u6d4b\u53cd\u5e94\u4ea7\u7269\u3002<\/p>\n<p style=\"text-align: center;\"><strong><b>0<\/b><\/strong><strong><b>2<\/b><\/strong><strong><b>\u3001\u6210\u679c\u63a0\u5f71<\/b><\/strong><\/p>\n<p>\u5728\u6b64\uff0c\u97e9\u56fd\u56fd\u9645\u79d1\u5b66\u6280\u672f\u9662\u5316\u5b66\u4e0e\u751f\u7269\u5206\u5b50\u5de5\u7a0b\u7cfbYousung Jung\u6559\u6388\u56e2\u961f\u8bbe\u8ba1\u4e86\u4e00\u79cd\u5e7f\u4e49\u53cd\u5e94\u6a21\u677f\uff08generalized reaction template, GRT\uff09\uff0c\u8fd9\u662f\u4e00\u79cd\u4ec5\u901a\u8fc7\u539f\u5b50\u6620\u5c04\u6cd5\u63cf\u8ff0\u53cd\u5e94\u524d\u540e\u539f\u5b50\u6784\u578b\u5c40\u90e8\u53d8\u5316\uff0c\u800c\u6ca1\u6709\u7279\u5b9a\u539f\u5b50\u7c7b\u578b\u6216\u5b98\u80fd\u56e2\u4fe1\u606f\u7684\u53cd\u5e94\u6a21\u677f\u3002\u57fa\u4e8e\u8be5\u6a21\u677f\uff0c\u7814\u7a76\u8bbe\u8ba1\u4e86\u4e00\u79cd\u5316\u5b66\u9a71\u52a8\u7684\u56fe\u795e\u7ecf\u7f51\u7edc\u673a\u5668\u667a\u80fd\u5e73\u53f0\u6765\u9884\u6d4b\u53cd\u5e94\u4ea7\u7269\uff0c\u7814\u7a76\u4eba\u5458\u5c06\u5176\u547d\u540d\u4e3aLocalTransform\u3002\u4e0e\u4e13\u4e1a\u5316\u5b66\u5bb6\u76f8\u4f3c\u7684\u662f\uff0cLocalTransform\u80fd\u591f\u901a\u8fc7\u8bc6\u522b\u53cd\u5e94\u4e2d\u5fc3\u6765\u9884\u6d4b\u53cd\u5e94\u7ed3\u679c\uff0c\u5e76\u6839\u636e\u5c40\u90e8\u5316\u5b66\u73af\u5883\u53d8\u5316\u7136\u540e\u901a\u8fc7\u5168\u5c40\u6ce8\u610f\u673a\u5236\u7684\u9009\u62e9\u6027\u6765\u8bc6\u522b\u53cd\u5e94\u539f\u5b50\u3002\u6700\u7ec8\u53cd\u5e94\u7ed3\u679c\u7531\u6a21\u677f\u5206\u7c7b\u5668\u8fdb\u884c\u9884\u6d4b\uff0c\u8be5\u5206\u7c7b\u5668\u53ef\u4e3a\u5316\u5b66\u53cd\u5e94\u4e2d\u5fc3\u63d0\u51fa\u6700\u53ef\u80fd\u7684\u6784\u578b\u53d8\u5316\uff0c\u7136\u540e\u5b9e\u73b0\u7cbe\u51c6\u7684\u7ed3\u679c\u9884\u6d4b\u3002\u6b64\u5916\uff0c\u7814\u7a76\u4eba\u5458\u8fd8\u603b\u7ed3\u4e86LocalTransform\u5728\u9884\u6d4b\u6709\u673a\u53cd\u5e94\u7ed3\u679c\u65b9\u9762\u7684\u4e09\u4e2a\u91cd\u8981\u7a81\u7834:<\/p>\n<p>1\u3001\u7814\u7a76\u63d0\u51fa\u7684\u57fa\u4e8eGRT\u6784\u5efa\u7684\u673a\u5668\u5b66\u4e60\u5e73\u53f0\u80fd\u591f\u51c6\u786e\u63cf\u8ff0\u6d4b\u8bd5\u53cd\u5e94\u4e2d99.7%\u7684\u5b9e\u9a8c\u7ed3\u679c\uff0c\u800c\u8fd9\u4e4b\u524d\u6700\u53d7\u6b22\u8fce\u7684\u524d100\u4e2a\u6a21\u677f\u4ec5\u80fd\u63cf\u8ff094.6%\uff0c\u4ece\u800c\u8bc1\u660e\u8be5\u7814\u7a76\u5728\u89e3\u51b3\u4f20\u7edf\u6a21\u677f\u8986\u76d6\u7387\u4f4e\u3001\u53ef\u6269\u5c55\u6027\u5dee\u7b49\u95ee\u9898\u65b9\u9762\u8d70\u51fa\u4e86\u5173\u952e\u4e00\u6b65\u3002<\/p>\n<p>2\u3001LocalTransform\u5bf9\u4e8eTop-K\u4ea7\u54c1\u7684\u9884\u6d4b\u7cbe\u5ea6\u76f8\u6bd4\u4e4b\u524d\u57fa\u4e8e\u56fe\u7684\u65b9\u6cd5\u6709\u4e86\u663e\u8457\u7684\u63d0\u5347\uff0cTop-K\u51c6\u786e\u7387\u662f\u7528\u6765\u8ba1\u7b97\u9884\u6d4b\u7ed3\u679c\u4e2d\u6982\u7387\u6700\u5927\u7684\u524dK\u4e2a\u7ed3\u679c\u5305\u542b\u6b63\u786e\u6807\u7b7e\u7684\u5360\u6bd4\u3002<\/p>\n<p>3\u3001\u8be5\u6a21\u578b\u662f\u4e00\u79cd\u57fa\u4e8e\u5206\u7c7b\u7684\u65b9\u6cd5\uff0c\u5b83\u5177\u6709\u5f88\u5f3a\u7684\u5206\u6570-\u51c6\u786e\u5ea6\u76f8\u5173\u6027\uff0c\u56e0\u6b64\u7528\u6237\u80fd\u591f\u7406\u89e3\u4e0d\u786e\u5b9a\u6027\u5e76\u4fe1\u4efb\u8be5\u673a\u5668\u9884\u6d4b\u3002<\/p>\n<p>\u76f8\u5173\u7814\u7a76\u6210\u679c\u4ee5\u201c<strong><em><b><i>A generalized-template-based graph neural network for accurate organic reactivity prediction<\/i><\/b><\/em><\/strong>\u201d\u4e3a\u9898\u53d1\u8868\u5728\u56fd\u9645\u8457\u540d\u671f\u520a<strong><em><b><i>Nature Machine Intelligence<\/i><\/b><\/em><\/strong>\u4e0a\u3002<\/p>\n<p style=\"text-align: center;\"><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-246318\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/\u56fe\u72471-24.png\" alt=\"\" width=\"1140\" height=\"397\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/\u56fe\u72471-24.png 1140w, \/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/\u56fe\u72471-24-300x104.png 300w, \/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/\u56fe\u72471-24-768x267.png 768w, \/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/\u56fe\u72471-24-1024x357.png 1024w\" sizes=\"(max-width: 1140px) 100vw, 1140px\" \/><\/p>\n<p style=\"text-align: center;\"><strong><b>0<\/b><\/strong><strong><b>3<\/b><\/strong><strong><b>\u3001\u6838\u5fc3\u521b\u65b0\u70b9<\/b><\/strong><\/p>\n<p>1\u3001\u7814\u7a76\u63d0\u4f9b\u4e86\u4e00\u79cd\u5e7f\u4e49\u53cd\u5e94\u6a21\u677f\uff08generalized reaction template, GRT\uff09\uff0c\u57fa\u4e8e\u8be5\u6a21\u677f\uff0c\u7814\u7a76\u8bbe\u8ba1\u4e86\u4e00\u79cd\u5316\u5b66\u9a71\u52a8\u7684\u56fe\u795e\u7ecf\u7f51\u7edc\u673a\u5668\u667a\u80fd\u5e73\u53f0\uff08LocalTransform\uff09\u6765\u9884\u6d4b\u53cd\u5e94\u4ea7\u7269\u3002<\/p>\n<p>2\u3001LocalTransform\u80fd\u591f\u901a\u8fc7\u8bc6\u522b\u5316\u5b66\u53cd\u5e94\u4e2d\u5fc3\u6765\u9884\u6d4b\u53cd\u5e94\u7ed3\u679c\uff0c\u5e76\u6839\u636e\u5c40\u90e8\u5316\u5b66\u73af\u5883\u53d8\u5316\u7136\u540e\u901a\u8fc7\u5168\u5c40\u6ce8\u610f\u673a\u5236\u7684\u9009\u62e9\u6027\u6765\u8bc6\u522b\u53cd\u5e94\u539f\u5b50\uff0c\u901a\u8fc7\u7cbe\u51c6\u7684\u6784\u578b\u9884\u6d4b\u5206\u6790\uff0c\u51c6\u786e\u63cf\u8ff0\u4e86\u6d4b\u8bd5\u53cd\u5e94\u4e2d99.7%\u7684\u5b9e\u9a8c\u7ed3\u679c\u3002<\/p>\n<p>3\u3001\u5728USPTO-480k\u6570\u636e\u96c6\u4e0a\u8bad\u7ec3\u548c\u8bc4\u4f30\u7684LocalTransform\u4ea7\u751f\u4e86\u826f\u597d\u7684Top-1\u548cTop-2\u7cbe\u786e\u5339\u914d\u51c6\u786e\u5ea6\u503c\uff0c\u5206\u522b\u4e3a90.8%\u548c94.8%\uff0c\u4f18\u4e8e\u4e13\u5bb6\u9884\u6d4b\u3002<\/p>\n<p style=\"text-align: center;\"><strong><b>04<\/b><\/strong><strong><b>\u3001\u6570\u636e\u6982\u89c8<\/b><\/strong><strong><b><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-246319\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/\u56fe\u72472-22.png\" alt=\"\" width=\"1158\" height=\"542\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/\u56fe\u72472-22.png 1158w, \/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/\u56fe\u72472-22-300x140.png 300w, \/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/\u56fe\u72472-22-768x359.png 768w, \/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/\u56fe\u72472-22-1024x479.png 1024w\" sizes=\"(max-width: 1158px) 100vw, 1158px\" \/><\/b><\/strong><\/p>\n<p style=\"text-align: center;\"><strong><b>\u56fe1 <\/b><\/strong><strong><b>GRT\u7684\u63d0\u53d6\u5de5\u827a\u53ca\u5b9e\u4f8b<\/b><\/strong><strong><b>\u00a0<\/b><\/strong><strong><b>\u00a9 2022 Springer Nature<\/b><\/strong><\/p>\n<p>\uff08a\uff09GRT\u63d0\u53d6\u7684\u6574\u4e2a\u8fc7\u7a0b\uff0c\u53cd\u5e94\u4e2d\u5fc3\u9996\u5148\u662f\u901a\u8fc7\u6bd4\u8f83\u53cd\u5e94\u524d\u540e\u6bcf\u4e2a\u539f\u5b50\u7535\u5b50\u6784\u578b\u7684\u53d8\u5316\u6765\u786e\u5b9a\u7684\uff1b<\/p>\n<p>\uff08b\uff09\u916e\u57fa\u8f6c\u5316\u4e3a\u4ef2\u9187\u57fa\u7684\u7fb0\u57fa\u8fd8\u539f\u53cd\u5e94\uff1b<\/p>\n<p>\uff08c\uff09\u7531A1\u539f\u5b50\u8d1f\u7535\u8377\u5f15\u53d1\u7684\u8fd8\u539f\u53cd\u5e94\uff1b<\/p>\n<p style=\"text-align: center;\"><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-246320\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/\u56fe\u72473-24.png\" alt=\"\" width=\"1162\" height=\"622\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/\u56fe\u72473-24.png 1162w, \/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/\u56fe\u72473-24-300x161.png 300w, \/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/\u56fe\u72473-24-768x411.png 768w, \/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/\u56fe\u72473-24-1024x548.png 1024w\" sizes=\"(max-width: 1162px) 100vw, 1162px\" \/><\/p>\n<p style=\"text-align: center;\"><strong><b>\u56fe2<\/b><\/strong><strong><b>\u00a0Localtransform<\/b><\/strong><strong><b>\u7684\u6574\u4f53\u9884\u6d4b<\/b><\/strong><strong><b>\u7efc\u5408\u89e3\u51b3\u65b9\u6848<\/b><\/strong><strong><b>\u00a0<\/b><\/strong><strong><b>\u00a9 2022 Springer Nature<\/b><\/strong><\/p>\n<p>\uff08a\uff09Localtransform\u6a21\u578b\u7684\u4f53\u7cfb\u7ed3\u6784\uff1b<\/p>\n<p>\uff08b\uff09\u6b65\u9aa47\u7684\u66f4\u8be6\u7ec6\u65b9\u6848\uff0c\u5373\u6536\u96c6\u9884\u6d4b\u7684\u952e\u548cAoTs\u4ee5\u63cf\u8ff0\u53cd\u5e94\u4e2d\u5fc3\u548cGRTs\uff1b<\/p>\n<p style=\"text-align: center;\"><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-246321\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/\u56fe\u72474-23.png\" alt=\"\" width=\"1112\" height=\"453\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/\u56fe\u72474-23.png 1112w, \/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/\u56fe\u72474-23-300x122.png 300w, \/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/\u56fe\u72474-23-768x313.png 768w, \/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/\u56fe\u72474-23-1024x417.png 1024w\" sizes=\"(max-width: 1112px) 100vw, 1112px\" \/><\/p>\n<p style=\"text-align: center;\"><strong><b>\u56fe3 T<\/b><\/strong><strong><b>op-1\u7684\u7cbe\u786e\u5339\u914d\u51c6\u786e\u7387\u548c\u53cd\u5e94\u767e\u5206\u6bd4\u4f5c\u4e3a\u9884\u6d4b<\/b><\/strong><strong><b>\u503c<\/b><\/strong><strong><b>\u7684\u51fd\u6570<\/b><\/strong><strong><b>\u00a0<\/b><\/strong><strong><b>\u00a9 2022 Springer Nature<\/b><\/strong><\/p>\n<p>\uff08a,b\uff090\u548c1\u4e4b\u95f4\uff08a\uff09\uff0c0.9\u548c1\u4e4b\u95f4\uff08b\uff09\uff1b<\/p>\n<p><strong><b><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-246322\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/\u56fe\u72475-22.png\" alt=\"\" width=\"955\" height=\"671\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/\u56fe\u72475-22.png 955w, \/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/\u56fe\u72475-22-300x211.png 300w, \/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/\u56fe\u72475-22-768x540.png 768w\" sizes=\"(max-width: 955px) 100vw, 955px\" \/><\/b><\/strong><\/p>\n<p style=\"text-align: center;\"><strong><b>\u56fe<\/b><\/strong><strong><b>4 <\/b><\/strong><strong><b>\u6a21\u578b\u9884\u6d4b\u5206\u6570\u5927\u4e8e<\/b><\/strong><strong><b>0.99\u4f46\u5339\u914d\u5931\u8d25\u7684\u4f8b\u5b50<\/b><\/strong><strong><b>\u00a0<\/b><\/strong><strong><b>\u00a9 2022 Springer Nature<\/b><\/strong><\/p>\n<p style=\"text-align: center;\"><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-246323\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/\u56fe\u72476-14.png\" alt=\"\" width=\"657\" height=\"711\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/\u56fe\u72476-14.png 657w, \/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/\u56fe\u72476-14-277x300.png 277w\" sizes=\"(max-width: 657px) 100vw, 657px\" \/><\/p>\n<p style=\"text-align: center;\"><strong><b>\u56fe<\/b><\/strong><strong><b>5 <\/b><\/strong><strong><b>\u5728\u4eba\u7c7b\u57fa\u51c6\u6570\u636e\u96c6\u4e0a\u8fdb\u884c<\/b><\/strong><strong><b>Localtransform<\/b><\/strong><strong><b>\u9884\u6d4b <\/b><\/strong><strong><b>\u00a9 2022 Springer Nature<\/b><\/strong><\/p>\n<p>\uff08a\uff09\u4e0eWLDN\u3001Molecular Ttransformer\u548c\u5236\u5b9a\u4eba\u7c7b\u57fa\u51c6\u6570\u636e\u96c6\u7684\u4eba\u7c7b\u4e13\u5bb6\u76f8\u6bd4\uff0cLocaltransforme\u7684Top-1\u7cbe\u786e\u5339\u914d\u51c6\u786e\u5ea6\u6700\u9ad8\uff0c\u8be5\u6570\u636e\u96c6\u753180\u4e2a\u53cd\u5e94\u548c\u5404\u79cd\u7f55\u89c1\u7684\u53cd\u5e94\u6a21\u677f\u5e93\u7ec4\u6210\uff1b<\/p>\n<p>\uff08b\uff09\u4e0ea\u4e2d\u76f8\u540c\u7684\u6570\u636e\u5206\u6790\uff0c\u4f46\u57fa\u4e8e\u672c\u5de5\u4f5c\u4e2d\u63d0\u53d6\u7684GRT\u8fdb\u884c\u4e86\u5206\u7ec4\uff1b<\/p>\n<p>\uff08c-g\uff09\u5728\u00a080 \u4e2a\u53cd\u5e94\u4e2d\uff0cLocaltransforme \u7684 5 \u4e2a\u201c\u4e0d\u6b63\u786e\u201d\u9884\u6d4b\uff0c\u53cd\u5e94\u7f16\u53f7\u540e\u663e\u793a\u4e86Ground-truth GRTs \u7684\u53d7\u6b22\u8fce\u7a0b\u5ea6\uff0c\u663e\u793a\u4e86Localtransforme\uff08\u84dd\u8272\uff09\u9884\u6d4b\u7684\u53cd\u5e94\u4e2d\u5fc3\u3001\u771f\u5b9e\u4ea7\u7269\uff08\u6a59\u8272\uff09\u4ee5\u53ca\u9884\u6d4b\u7684\u53cd\u5e94\u4e2d\u5fc3\u662f\u5426\u4e0e\u771f\u5b9e\u53cd\u5e94\u4e2d\u5fc3\u76f8\u540c\uff08\u7ea2\u8272\uff09\uff1b<\/p>\n<p style=\"text-align: center;\"><strong><b>0<\/b><\/strong><strong><b>5<\/b><\/strong><strong><b>\u3001\u6210\u679c\u542f\u793a<\/b><\/strong><\/p>\n<p>\u7efc\u4e0a\u6240\u8ff0\uff0c\u8be5\u7814\u7a76\u63d0\u51fa\u4e86\u4e00\u79cd\u65b0\u7684\u673a\u5668\u667a\u80fd\u65b9\u6cd5LocalTransform\uff0c\u5b83\u901a\u8fc7\u8bc6\u522b\u53cd\u5e94\u4e2d\u5fc3\u5e76\u5e94\u7528\u6570\u636e\u9a71\u52a8\u7684\u4e00\u822c\u53cd\u5e94\u89c4\u5219\u6765\u9884\u6d4b\u6709\u673a\u53cd\u5e94\u7ed3\u679c\u3002\u5728USPTO-480k\u6570\u636e\u96c6\u4e0a\u8bad\u7ec3\u548c\u8bc4\u4f30\u7684LocalTransform\u4ea7\u751f\u4e86\u826f\u597d\u7684Top-1\u548cTop-2\u7cbe\u786e\u5339\u914d\u51c6\u786e\u5ea6\u503c\uff0c\u5206\u522b\u4e3a90.8%\u548c94.8%\u3002\u5728\u4eba\u7c7b\u57fa\u51c6\u96c6\u4e0a\uff0c LocalTransform\u8981\u4f18\u4e8e\u4eba\u7c7b\u4e13\u5bb6\u9884\u6d4b\u3002\u5c3d\u7ba1\u8be5\u7814\u7a76\u6a21\u578b\u7684\u9884\u6d4b\u5206\u6570\u5f88\u9ad8\uff0c\u4f46\u5bf9\u51e0\u4e2a\u201c\u9519\u8bef\u201d\u9884\u6d4b\u7684\u4f8b\u5b50\u7684\u6848\u4f8b\u7814\u7a76\u8868\u660e\uff0c\u8be5\u7cfb\u7edf\u4ecd\u6709\u5f88\u5927\u7684\u6539\u8fdb\u7a7a\u95f4\u3002\u6b64\u5916\uff0c\u8be5\u7814\u7a76\u65b9\u6cd5\u7684\u51c6\u786e\u6027\u5728\u5f88\u5927\u7a0b\u5ea6\u4e0a\u53d7\u5230\u53cd\u5e94\u6620\u5c04\u8d28\u91cf\u4ee5\u53ca\u6570\u636e\u96c6\u4e2d\u53cd\u5e94\u591a\u6837\u6027\u548c\u4e30\u5bcc\u6027\u7684\u9650\u5236\u3002\u56e0\u6b64\uff0c\u8be5\u7814\u7a76\u6709\u671b\u5728\u672a\u6765\u901a\u8fc7\u4f7f\u7528\u66f4\u5927\u7684\u6570\u636e\u96c6\u548c\u9ad8\u8d28\u91cf\u7684\u539f\u5b50\u6620\u5c04\u65b9\u6cd5\uff08\u5982Mappte\u6216RXNMapper\uff09\u6765\u8fdb\u4e00\u6b65\u6539\u8fdb\u3002\u51ed\u501f\u51fa\u8272\u7684\u5b9e\u9a8c\u7ed3\u679c\u548cLocalTransform\u7684\u4f18\u70b9\uff0c\u7814\u7a76\u4eba\u5458\u8bbe\u60f3\uff0c\u5982\u679c\u6570\u636e\u96c6\u4e2d\u63d0\u4f9b\u4e86\u76f8\u5e94\u7684\u5143\u6570\u636e\uff0c\u8be5\u6a21\u578b\u751a\u81f3\u6709\u671b\u7528\u4e8e\u9884\u6d4b\u6709\u673a\u53cd\u5e94\u526f\u4ea7\u7269\u548c\u53cd\u5e94\u4ea7\u7387\uff0c\u5982\u679c\u6210\u529f\uff0c\u8fd9\u5c06\u662f\u4e00\u4e2a\u6781\u5927\u7684\u7a81\u7834\uff0c\u5e0c\u671b\u672a\u6765\u80fd\u6709\u6301\u7eed\u7684\u62a5\u9053\u4ea7\u751f\u3002<\/p>\n<p><strong><b>\u6587\u732e\u94fe\u63a5\uff1a<\/b><\/strong><strong><b>A generalized-template-based graph neural network for accurate organic reactivity predictio<\/b><\/strong><strong><b>\uff0c2<\/b><\/strong><strong><b>022<\/b><\/strong><strong><b>\uff0c<\/b><\/strong><strong><b>https:\/ \/ doi.org\/10.1038\/ s42256-022-00526-z<\/b><\/strong><strong><b>\uff09<\/b><\/strong><\/p>\n<p><strong><b>\u00a0<\/b><\/strong><\/p>\n<p>\u672c\u6587\u7531LEB\u4f9b\u7a3f\u3002<\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u7a81\u7834\uff01\uff01\uff01Nat. Mach. Intell\uff1a\u673a\u5668\u667a\u80fd\u5b66\u4e60\u65b9\u6cd5\u52a9\u529b\u5316\u5b66\u5bb6\u7cbe\u51c6\u9884\u6d4b\u6709\u673a\u53cd\u5e94\u7ed3\u679c 01\u3001\u5bfc\u8bfb \u5728\u5316\u5b66\u754c\u4e00\u4e2a\u516c\u8ba4\u7684\u4e8b\u5b9e\u5c31\u662f\uff0c\u51c6\u786e\u9884\u6d4b\u5316\u5b66\u53cd\u5e94\u7ed3\u679c\u5bf9\u4e8e\u5316&#8230;<\/p>\n","protected":false},"author":38813,"featured_media":0,"comment_status":"open","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[2],"tags":[],"class_list":["post-246317","post","type-post","status-publish","format-standard","hentry","category-keji"],"_links":{"self":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/246317"}],"collection":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/users\/38813"}],"replies":[{"embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=246317"}],"version-history":[{"count":2,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/246317\/revisions"}],"predecessor-version":[{"id":246573,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/246317\/revisions\/246573"}],"wp:attachment":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=246317"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=246317"},{"taxonomy":"post_tag","embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=246317"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}