{"id":39418,"date":"2025-03-15T01:02:24","date_gmt":"2025-03-14T17:02:24","guid":{"rendered":"https:\/\/17aitech.com\/?p=39418"},"modified":"2025-03-15T01:02:24","modified_gmt":"2025-03-14T17:02:24","slug":"%e5%85%a8%e7%90%83%e9%a6%96%e4%b8%aa%e5%8c%96%e5%ad%a6%e5%8f%8d%e5%ba%94ai%e3%80%8c%e8%80%83%e5%9c%ba%e3%80%8d%ef%bc%8c7%e7%a7%8dmlips%e6%a8%a1%e5%9e%8b%e4%b8%8esota%e7%94%9f%e6%88%90%e5%bc%8f","status":"publish","type":"post","link":"https:\/\/17aitech.com\/?p=39418","title":{"rendered":"\u5168\u7403\u9996\u4e2a\u5316\u5b66\u53cd\u5e94AI\u300c\u8003\u573a\u300d\uff0c7\u79cdMLIPs\u6a21\u578b\u4e0eSOTA\u751f\u6210\u5f0f\u6a21\u578b\u540c\u573aPK"},"content":{"rendered":"

\u6587\u7ae0\u6765\u6e90\u4e8e\u4e92\u8054\u7f51:\u5168\u7403\u9996\u4e2a\u5316\u5b66\u53cd\u5e94AI\u300c\u8003\u573a\u300d\uff0c7\u79cdMLIPs\u6a21\u578b\u4e0eSOTA\u751f\u6210\u5f0f\u6a21\u578b\u540c\u573aPK<\/a><\/p>\n

<\/a><\/p>\n

\u7f16\u8f91 | ScienceAI<\/p>\n

\u8fc7\u6e21\u6001\uff08<\/strong>Transition State, TS<\/strong>\uff09\u662f\u5316\u5b66\u53cd\u5e94\u7684\u300c\u5173\u952e\u5e27\u300d<\/strong>\uff0c\u5c31\u50cf\u7fa4\u5c71\u4e2d\u7684\u6700\u4f4e\u9698\u53e3\uff0c\u51b3\u5b9a\u4e86\u5206\u5b50\u7ffb\u5c71\u8d8a\u5cad\u6240\u9700\u7684\u80fd\u91cf\u548c\u8def\u5f84\u3002\u7136\u800c\uff0cTS\u00a0\u7684\u5bff\u547d\u4ec5\u6709\u98de\u79d2\u7ea7\uff0810\u207b\u00b9\u2075\u00a0\u79d2\uff09\uff0c\u5b9e\u9a8c\u89c2\u6d4b\u5982\u540c\u6355\u6349\u95ea\u7535\u4e00\u77ac\u2014\u2014\u76ee\u524d\u53ea\u80fd\u4f9d\u8d56\u91cf\u5b50\u5316\u5b66\u8ba1\u7b97\u6765\u5bfb\u627e\u3002<\/p>\n

\u4f20\u7edf\u7684\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff08<\/strong>DFT<\/strong>\uff09\u867d\u80fd\u63d0\u4f9b\u9ad8\u7cbe\u5ea6\u7ed3\u679c\uff0c\u4f46\u5355\u6b21\u00a0TS\u00a0\u641c\u7d22\u53ef\u80fd\u6d88\u8017\u6570\u5341\u81f3\u6570\u5343\u00a0CPU\u00a0\u65f6\uff0c\u9762\u5bf9\u6210\u767e\u4e0a\u5343\u53cd\u5e94\u8282\u70b9\u7684\u590d\u6742\u7f51\u7edc\uff0c\u8ba1\u7b97\u6210\u672c\u9ad8\u5f97\u96be\u4ee5\u627f\u53d7\u3002\u8fd1\u5e74\u6765\uff0c\u673a\u5668\u5b66\u4e60\uff08<\/strong>ML<\/strong>\uff09<\/strong>\u4e3a\u00a0TS\u00a0\u641c\u7d22\u5f00\u8f9f\u4e86\u4e24\u6761\u65b0\u8def\u5f84\uff1a
<\/strong><\/p>\n

\u673a\u5668\u5b66\u4e60\u539f\u5b50\u95f4\u52bf\uff08<\/strong>MLIPs<\/strong>\uff09<\/strong>\u2014\u2014\u00a0\u901a\u8fc7\u795e\u7ecf\u7f51\u7edc\u5b66\u4e60\u52bf\u80fd\u9762\uff0c\u5c06\u5355\u70b9\u80fd\u91cf\u8ba1\u7b97\u901f\u5ea6\u63d0\u5347\u5343\u500d\uff0c\u4f46\u4f9d\u8d56\u4f20\u7edf\u00a0TS\u00a0\u641c\u7d22\u6846\u67b6\uff1b
<\/strong><\/p>\n

\u751f\u6210\u6a21\u578b<\/strong>\u2014\u2014\u76f4\u63a5\u300c\u8111\u8865\u300dTS\u00a0\u7684\u00a03D\u00a0\u7ed3\u6784\uff0c\u8df3\u8fc7\u8def\u5f84\u641c\u7d22\u6b65\u9aa4\uff0c\u7c7b\u4f3c\u00a0AlphaFold\u00a0\u98a0\u8986\u86cb\u767d\u8d28\u7ed3\u6784\u9884\u6d4b\u3002<\/p>\n

\u5c3d\u7ba1\u00a0MLIPs\u00a0\u5728\u5e38\u89c1\u7684\u80fd\u91cf\u4e0e\u529b\u8bef\u5dee\u7b49\u8bc4\u4ef7\u6307\u6807\u4e0a\u4e0d\u65ad\u5237\u65b0\u6392\u540d\uff0c\u8fd9\u4e9b\u6a21\u578b\u5728\u7aef\u5230\u7aef\u00a0<\/strong>TS\u00a0<\/strong>\u641c\u7d22\u4efb\u52a1\u4e0a\u7684\u771f\u5b9e\u8868\u73b0\u4ecd\u7f3a\u4e4f\u7cfb\u7edf\u8bc4\u4f30<\/strong>\u3002<\/p>\n

\u4e3a\u4e86\u89e3\u5404\u7c7b\u00a0ML\u00a0\u6a21\u578b\u5728\u00a0TS\u00a0\u641c\u7d22\u4e2d\u7684\u5b9e\u9645\u8868\u73b0\uff0c\u6df1\u5ea6\u539f\u7406\uff08<\/strong>Deep Principle\uff09\u8054\u5408\u6df1\u52bf\u79d1\u6280<\/strong>\uff0c\u6e05\u534e\u5927\u5b66<\/strong>\uff0c\u52a0\u5dde\u5927\u5b66\u4f2f\u514b\u5229\u5206\u6821<\/strong>\u7b49\u673a\u6784\u5f00\u53d1\u4e86\u57fa\u4e8e\u8fc7\u6e21\u6001\u641c\u7d22\u6846\u67b6 Yet Another Reaction Program\uff08YARP\uff09\uff0c\u4e3a\u4e24\u79cd\u4e0d\u540c\u7b56\u7565\u7684 ML \u6a21\u578b\u642d\u5efa\u4e86\u516c\u5e73\u7684\u300c\u8003\u573a\u300d\uff0c\u7cfb\u7edf\u6027\u5730\u8003\u5bdf\u4e86 7 \u79cd MLIPs\uff08ANI-1x, CHGNet, DPA-2, LEFTNet, MACE, MatterSim\u548c Orb\uff09\u548c SOTA \u751f\u6210\u5f0f\u6a21\u578b React-OT \u5728\u8fc7\u6e21\u6001\u641c\u7d22\u4e2d\u7684\u8868\u73b0\u3002<\/p>\n

\u76f8\u5173\u7814\u7a76\u4ee5\u300aHarnessing Machine Learning to Enhance Transition State Search with Interatomic Potentials and Generative Models<\/em>\u300b<\/em>\u53d1\u5e03\u5728\u9884\u5370\u5e73\u53f0\u00a0Chemrxiv\u00a0\u4e0a\u3002<\/p>\n

<\/a><\/p>\n

\u8bba\u6587\u94fe\u63a5\uff1ahttps:\/\/doi.org\/10.26434\/chemrxiv-2025-mt6hc<\/p>\n

\u7aef\u5230\u7aef\u7684\u8fc7\u6e21\u6001\u641c\u7d22\u6846\u67b6<\/strong><\/p>\n

<\/a><\/p>\n

\u56fe 1\uff1a\u57fa\u4e8e\u00a0MLIPs\u00a0\u6216\u00a0React-OT\u00a0\u7684\u4e24\u79cd\u4e0d\u540c\u7684\u7aef\u5230\u7aef\u8fc7\u6e21\u6001\u641c\u7d22\u65b9\u6cd5\u3002\u4e24\u79cd\u65b9\u6cd5\u7684\u4e3b\u8981\u533a\u522b\u5728\u4e8e\u00a0TS\u00a0\u4f18\u5316\u7684\u521d\u731c\u7ed3\u6784\u6784\u5efa\u65b9\u5f0f\u4e0d\u540c\uff0cMLIP\u00a0\u901a\u8fc7\u6700\u5c0f\u80fd\u91cf\u8def\u5f84\u6784\u5efa\uff0cReact-OT\u00a0\u5219\u76f4\u63a5\u751f\u6210\u7ed3\u6784\u3002<\/p>\n

\u7814\u7a76\u56e2\u961f\u57fa\u4e8e\u81ea\u52a8\u5316\u8fc7\u6e21\u6001\u641c\u7d22\u6846\u67b6<\/strong>\u00a0YARP<\/strong>\uff0c\u4e3a\u4e24\u7c7b\u673a\u5668\u5b66\u4e60\u6a21\u578b\uff08MLIPs\u00a0\u548c\u751f\u6210\u5f0f\u6a21\u578b\uff09\u642d\u5efa\u4e86\u4e00\u5957\u6807\u51c6\u5316\u6d4b\u8bd5\u6d41\u7a0b<\/strong>\uff08\u56fe 1\uff09\uff0c\u901a\u8fc7\u4e09\u4e2a\u6838\u5fc3\u6a21\u5757\u5b9e\u73b0\u300c\u7b97\u6cd5\u5265\u79bb\u3001\u80fd\u529b\u805a\u7126\u300d\uff1a<\/p>\n

\u521d\u731c\u751f\u6210\uff1a\u6700\u5c0f\u80fd\u91cf\u53cd\u5e94\u8def\u5f84\u6784\u5efa\u00a0\uff08MLIP\uff0c\u56fe 1\u00a0ab\uff09v.s.\u00a0\u6700\u4f18\u8f93\u8fd0\u751f\u6210\uff08React-OT\uff0ca’b’\uff09<\/p>\n

TS\u00a0\u4f18\u5316\uff1a\u7ed3\u5408\u00a0Hessian\u00a0\u77e9\u9635\u7684\u8fc7\u6e21\u6001\u4f18\u5316<\/p>\n

TS\u00a0\u9a8c\u8bc1\uff1a\u901a\u8fc7\u5185\u7980\u53cd\u5e94\u5750\u6807\uff08IRC\uff09\u8ba1\u7b97\u786e\u8ba4\u300c\u53cd\u5e94\u7269-TS-\u4ea7\u7269\u300d\u7cbe\u786e\u8fde\u901a<\/p>\n

\u8fd9\u4e00\u5316\u5b66\u53cd\u5e94\u00a0AI \u300c\u8003\u573a\u300d\u5177\u6709\u5982\u4e0b\u4e09\u4e2a\u4eae\u70b9\uff1a
<\/strong><\/p>\n

\u7edf\u4e00\u57fa\u51c6<\/strong>\uff1a\u9996\u6b21\u5728\u540c\u4e00\u6d4b\u8bd5\u6846\u67b6\u5185\u96c6\u6210\u591a\u79cd\u00a0MLIP\uff08DPA-2\u3001MACE\u3001CHGNet\u3001LEFTNet\u00a0\u7b49\uff09\u548c\u751f\u6210\u6a21\u578b\uff0c\u6d88\u9664\u7b97\u6cd5\u5dee\u5f02\u5bf9\u7ed3\u679c\u7684\u5f71\u54cd\uff1b
\u6027\u80fd\u900f\u660e\u5316<\/strong>\uff1a\u901a\u8fc7\u6807\u51c6\u5316\u6d41\u7a0b\uff0c\u76f4\u63a5\u5bf9\u6bd4\u6a21\u578b\u5728\u7ed3\u6784\u4f18\u5316\u3001\u8def\u5f84\u641c\u7d22\u3001TS\u7cbe\u5ea6\u3001\u8ba1\u7b97\u6548\u7387\u7b49\u5173\u952e\u7ef4\u5ea6\u7684\u8868\u73b0\uff1b
\u5e94\u7528\u5bfc\u5411<\/strong>\uff1a\u4e3a\u53cd\u5e94\u6027\u00a0MLIP\u00a0\u7684\u5f00\u53d1\u63d0\u4f9b\u7cfb\u7edf\u5168\u9762\u7684\u8bc4\u6d4b\u4f9d\u636e\uff0c\u52a9\u529b\u4e0b\u4e00\u4ee3\u00a0AI\u00a0\u9a71\u52a8\u7684\u00a0TS\u00a0\u641c\u7d22\u65b9\u6cd5\u3002
<\/strong><\/p>\n

MLIP\u00a0<\/strong>\u7684\u7cfb\u7edf\u6027\u8bc4\u4f30\uff0c\u8c01\u5728\u300c\u9ad8\u8003\u300d\u4e2d\u62d4\u5f97\u5934\u7b79\uff1f<\/strong><\/p>\n

<\/a><\/p>\n

\u56fe 2\uff1a\u57fa\u4e8eTransition1x\u6570\u636e\u96c6\uff0c\u5bf9\u6bd4\u4e03\u79cdMLIPs\uff08ANI-1x, CHGNet, DPA-2, LEFTNet, MACE, MatterSim,\u00a0\u548cOrb\uff09\u4e0eGFN2-xTB\u7684\u7aef\u5230\u7aef\u8fc7\u6e21\u6001\u641c\u7d22\u8868\u73b0\u3002\u5206\u522b\u4ece\u5fae\u8c03\u524d\u540eGSM\u6210\u529f\u7387\u4e0eIntended\u7387\u3001\u5fae\u8c03\u540e\u80fd\u91cf\u4e0e\u529b\u7684MAE\u3001TS RMSD\u4e0e\u80fd\u91cf\u8bef\u5dee\u65b9\u9762\u8fdb\u884c\u5bf9\u6bd4\uff0c\u5e76\u63a2\u7d22\u663e\u5f0f\u6307\u6807\u4e0e\u9690\u5f0f\u6307\u6807\u7684\u5173\u7cfb\u3002<\/p>\n

1.\u00a0\u8003\u9898\u8bbe\u8ba1\uff1a<\/strong>Transition1x\u00a0<\/strong>\u6570\u636e\u96c6<\/strong><\/p>\n

\u2022Transition1x\u00a0\u4f5c\u4e3a\u300c\u9ad8\u8003\u9898\u5e93\u300d\uff0c\u901a\u8fc7\u00a0Nudged Elastic Band (NEB)\u00a0\u65b9\u6cd5\u91c7\u6837\u4e86\u7ea6\u00a010,000\u00a0\u4e2a\u53cd\u5e94\uff0c\u603b\u5171\u751f\u6210\u4e86\u00a01000\u00a0\u4e07\u4e2a\u7ed3\u6784\u6570\u636e\u70b9\u3002\u8fd9\u4e9b\u53cd\u5e94\u5305\u542b\u9ad8\u80fd\u53cd\u5e94\uff08\u80fd\u5792>50 kcal\/mol\uff09\u3001\u591a\u952e\u53d8\u5316\u53cd\u5e94\u7b49\u4f20\u7edf\u00a0ML\u00a0\u53cd\u5e94\u9884\u6d4b\u6a21\u578b\u7684\u300c\u76f2\u533a\u300d\uff0c\u9002\u5408\u4f5c\u4e3a\u00a0TS\u00a0\u641c\u7d22\u4efb\u52a1\u7684\u300c\u5b98\u65b9\u5907\u8003\u6307\u5357\u300d\u548c\u300c\u8003\u8bd5\u771f\u9898\u300d\u3002<\/p>\n

\u2022\u7814\u7a76\u8005\u6309\u7167\u53cd\u5e94\u5bf9\u7ed3\u6784\u6570\u636e\u96c6\u8fdb\u884c\u5212\u5206\uff0c\u8bad\u7ec3\u96c6\u4e0e\u6d4b\u8bd5\u96c6\u7684\u51e0\u4f55\u7ed3\u6784\u96f6\u91cd\u53e0\uff0c\u675c\u7edd\u300c\u8003\u524d\u6cc4\u9898\u300d\u3002<\/p>\n

2.\u00a0\u8bc4\u5206\u6807\u51c6\uff1a\u56db\u5927\u6307\u6807\u5b9a\u4e49\u300c\u4f18\u7b49\u751f\u300d<\/strong><\/p>\n

\u2022<\/span>GSM\u00a0\u6210\u529f\u7387\uff1a\u80fd\u5426\u7528\u00a0Growing String Method\u00a0\u6784\u5efa\u8fde\u901a\u53cd\u5e94\u7269\u4e0e\u4ea7\u7269\u7684\u53cd\u5e94\u8def\u5f84\u3002<\/p>\n

\u2022<\/span>Intended\u00a0\u7387\uff1a\u9a8c\u8bc1\u00a0IRC\u00a0\u7684\u8ba1\u7b97\u7ed3\u679c\u6b63\u786e\u5339\u914d\u76ee\u6807\u00a0TS\u00a0\u7684\u6bd4\u4f8b\u3002<\/p>\n

\u2022<\/span>TS\u00a0\u8d28\u91cf\uff08RMSD\uff09\uff1a\u4f18\u5316\u540e\u7684\u00a0TS\u00a0\u4e0e\u00a0DFT\u00a0\u53c2\u8003\u7ed3\u6784\u7684\u51e0\u4f55\u504f\u5dee\u3002<\/p>\n

\u2022<\/span>\u80fd\u5792\u9884\u6d4b\u7cbe\u5ea6\uff1a\u6839\u636e\u4f18\u5316\u540e\u00a0TS\u00a0\u8ba1\u7b97\u5f97\u5230\u7684\u6d3b\u5316\u80fd\u7684\u8bef\u5dee\uff0c\u4f18\u8d28\u6a21\u578b\u9700\u8981\u8fbe\u5230\u00a01\u223c2 kcal\/mol\uff08\u63a5\u8fd1\u00a0DFT\u00a0\u7406\u8bba\u6781\u9650\uff09\u3002<\/p>\n

3.\u00a0\u6210\u7ee9\u5355\u66dd\u5149\uff1a<\/strong>MLIP<\/strong>\u7684\u300c\u5b66\u9738\u300d\u4e0e\u300c\u9ed1\u9a6c\u300d<\/strong><\/p>\n

\u9884\u8bad\u7ec3\u6a21\u578b\u7684\u300c\u96c6\u4f53\u7ffb\u8f66\u300d<\/p>\n

\u2022\u5c3d\u7ba1\u9884\u8bad\u7ec3\u6a21\u578b\u5728\u00a0GSM\u00a0\u6210\u529f\u7387\u65b9\u9762\u8868\u73b0\u5f88\u597d\uff0cOrb\uff0893%\uff09\u7684\u8868\u73b0\u751a\u81f3\u8d85\u8fc7\u00a0xTB\uff0886%\uff09\u3002\u4f46\u6240\u6709\u6a21\u578b\u7684\u00a0Intended\u00a0\u7387\u8f83\u4f4e\uff0cMatterSim\u00a0\u5728\u6240\u6709\u9884\u8bad\u7ec3\u6a21\u578b\u4e2d\u8868\u73b0\u6700\u597d\uff0827%\uff09\uff0cDPA-2\u00a0\u7d27\u968f\u5176\u540e\uff0819%\uff09\uff0c\u4f46\u79bb\u00a0xTB\uff0862%\uff09\u4ecd\u6709\u660e\u663e\u5dee\u8ddd\u3002\u8fd9\u4e3b\u8981\u56e0\u4e3a\u6a21\u578b\u9884\u8bad\u7ec3\u6570\u636e\u7f3a\u4e4f\u53cd\u5e94\u6570\u636e\uff0c\u56e0\u800c\u52bf\u80fd\u9762\u9884\u6d4b\u4e25\u91cd\u5931\u771f\u3002<\/p>\n

\u5fae\u8c03\u540e\u7684\u9006\u88ad\u8005\uff1aLEFTNet<\/p>\n

\u2022\u4ece\u5934\u8bad\u7ec3\u7684\u00a0LEFTNet\u00a0\u4ee5\u00a088%\u00a0\u7684\u00a0GSM\u00a0\u6210\u529f\u7387\u548c\u00a069%\u00a0\u7684\u00a0Intended\u00a0\u7387\u767b\u9876\uff0cTS RMSD\u00a0\u4ec5\u00a00.10\u00c5\uff0c\u80fd\u5792\u8bef\u5dee\u4ec5\u00a01.83kcal\/mol\u3002CHGNet\u00a0\u548c\u00a0MACE-OFF23\u00a0\u7684\u8868\u73b0\u7d27\u968f\u5176\u540e\u3002<\/p>\n

4.\u00a0\u6307\u6807\u5173\u8054\uff1a\u63ed\u5f00\u6a21\u578b\u80fd\u529b\u7684\u300c\u51b0\u5c71\u4e4b\u4e0b\u300d<\/strong><\/p>\n

\u663e\u5f0f\u4e0e\u9690\u5f0f\u6307\u6807\u7684\u666e\u9002\u6027\u5173\u8054<\/p>\n

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React-OT\u00a0\u4e09\u5927\u98a0\u8986\u6027\u4f18\u52bf<\/p>\n

\u2022TS\u00a0\u521d\u731c\u6210\u529f\u7387\u00a0100%<\/p>\n

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\u2022\u66f4\u5c11\u7684\u8ba1\u7b97\u8017\u65f6<\/p>\n

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