{"id":4051,"date":"2024-07-04T12:12:51","date_gmt":"2024-07-04T04:12:51","guid":{"rendered":"https:\/\/nullthought.net\/?p=4051"},"modified":"2025-02-23T11:09:47","modified_gmt":"2025-02-23T03:09:47","slug":"%e5%8c%96%e5%ad%a6%e4%b8%ad%e7%9a%84llms%ef%bc%8clarge-language-models-and-autonomous-agents-in-chemistry","status":"publish","type":"post","link":"https:\/\/nullthought.net\/?p=4051","title":{"rendered":"\u5316\u5b66\u4e2d\u7684LLMs\uff0cLarge Language Models and Autonomous Agents in Chemistry"},"content":{"rendered":"\n<p>\u8bba\u6587\u300a<a href=\"https:\/\/arxiv.org\/abs\/2407.01603\" target=\"_blank\" rel=\"noreferrer noopener\">A Review of Large Language Models and Autonomous Agents in Chemistry<\/a>\u300b\uff0c\u63a2\u8ba8\u4e86\u5927\u578b\u8bed\u8a00\u6a21\u578b\uff08LLMs\uff09\u53ca\u5176\u5728\u5316\u5b66\u9886\u57df\u4e2d\u7684\u5e94\u7528\uff0c\u4ee5\u53ca\u57fa\u4e8eLLMs\u7684\u81ea\u4e3b\u4ee3\u7406\u5728\u5316\u5b66\u7814\u7a76\u4e2d\u7684\u5e94\u7528\u548c\u6f5c\u529b\u3002\u8bba\u6587\u4f5c\u8005\u4e3aMayk Caldas\u3001Christopher Collison\u548cAndrew White\u3002\u7814\u7a76\u8fc7\u7a0b\u4e2d\uff0cMayk\u521b\u5efa\u4e86\u4e00\u4e2aLLM\u4ee3\u7406\u6765\u5e2e\u52a9\u5bfb\u627e\u8bba\u6587\u5e76\u5c06\u5b83\u4eec\u53d1\u5e03\u5230<a href=\"https:\/\/github.com\/ur-whitelab\/LLMs-in-science\/\" target=\"_blank\" rel=\"noreferrer noopener\">\u4e00\u4e2aGitHub\u4ed3\u5e93<\/a>\u4e2d\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image aligncenter size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"566\" height=\"1024\" src=\"https:\/\/nullthought.net\/wp-content\/uploads\/2024\/07\/llm_ldt-566x1024.png\" alt=\"\" class=\"wp-image-4052\" srcset=\"https:\/\/nullthought.net\/wp-content\/uploads\/2024\/07\/llm_ldt-566x1024.png 566w, https:\/\/nullthought.net\/wp-content\/uploads\/2024\/07\/llm_ldt-166x300.png 166w, https:\/\/nullthought.net\/wp-content\/uploads\/2024\/07\/llm_ldt-768x1389.png 768w, https:\/\/nullthought.net\/wp-content\/uploads\/2024\/07\/llm_ldt-849x1536.png 849w, https:\/\/nullthought.net\/wp-content\/uploads\/2024\/07\/llm_ldt.png 920w\" sizes=\"auto, (max-width: 566px) 100vw, 566px\" \/><figcaption class=\"wp-element-caption\">Illustration of how Large Language Models (LLMs) evolved chronologically<br>\u300a<a href=\"https:\/\/arxiv.org\/abs\/2407.01603\" target=\"_blank\" rel=\"noreferrer noopener\">A Review of Large Language Models and Autonomous Agents in Chemistry<\/a>\u300b<br>By Mayk Caldas\u3001Christopher Collison and Andrew White<\/figcaption><\/figure>\n\n\n\n<p>\u8bba\u6587\u5185\u5bb9\u4ecb\u7ecd\u5982\u4e0b\uff1a<\/p>\n\n\n\n<h3 class=\"wp-block-heading\">\u6458\u8981<\/h3>\n\n\n\n<p>\u5927\u578b\u8bed\u8a00\u6a21\u578b\uff08LLMs\uff09\u5728\u591a\u4e2a\u5316\u5b66\u9886\u57df\u4e2d\u5c55\u793a\u51fa\u5f3a\u5927\u7684\u5e94\u7528\u6f5c\u529b\uff0c\u80fd\u591f\u51c6\u786e\u9884\u6d4b\u6027\u8d28\u3001\u8bbe\u8ba1\u65b0\u5206\u5b50\u3001\u4f18\u5316\u5408\u6210\u8def\u5f84\uff0c\u52a0\u901f\u836f\u7269\u548c\u6750\u6599\u7684\u53d1\u73b0\u3002\u7ed3\u5408\u5316\u5b66\u7279\u5b9a\u5de5\u5177\u5982\u5408\u6210\u89c4\u5212\u5668\u548c\u6570\u636e\u5e93\uff0c\u8fd9\u4e9b\u6a21\u578b\u53ef\u4ee5\u5f62\u6210\u6240\u8c13\u7684\u201c\u4ee3\u7406\u201d\uff0c\u4ece\u800c\u63a8\u52a8\u5316\u5b66\u7814\u7a76\u7684\u8de8\u5b66\u79d1\u5e94\u7528\u3002<\/p>\n\n\n\n<h3 class=\"wp-block-heading\">\u4ecb\u7ecd\u4e0e\u80cc\u666f<\/h3>\n\n\n\n<p>\u8bba\u6587\u9996\u5148\u56de\u987e\u4e86AI\u548cML\u5728\u5316\u5b66\u4e2d\u7684\u53d1\u5c55\u5386\u7a0b\u3002\u4ece1950\u5e74\u4ee3\u52301970\u5e74\u4ee3\u7684\u91cf\u5b50\u5316\u5b66\u548c\u5206\u5b50\u5efa\u6a21\uff0c\u52301980\u5e74\u4ee3\u7684\u4e13\u5bb6\u7cfb\u7edf\uff08\u5982DENDRAL\uff09\uff0c\u518d\u52301990\u5e74\u4ee3\u5f15\u5165\u795e\u7ecf\u7f51\u7edc\u7528\u4e8e\u836f\u7269\u8bbe\u8ba1\u3002\u968f\u7740\u9ad8\u901a\u91cf\u7b5b\u9009\u6570\u636e\u7684\u7206\u70b8\u5f0f\u589e\u957f\uff0c\u652f\u6301\u5411\u91cf\u673a\u548c\u968f\u673a\u68ee\u6797\u7b49ML\u7b97\u6cd5\u5728\u5206\u7c7b\u548c\u56de\u5f52\u4efb\u52a1\u4e2d\u53d8\u5f97\u6d41\u884c\u30022010\u5e74\u4ee3\uff0c\u6df1\u5ea6\u5b66\u4e60\u5728\u5316\u5b66\u548c\u6750\u6599\u79d1\u5b66\u4e2d\u53d6\u5f97\u4e86\u91cd\u5927\u8fdb\u5c55\uff0cRNN\u3001CNN\u548cGNN\u7b49\u6a21\u578b\u5728\u5206\u5b50\u6027\u8d28\u9884\u6d4b\u3001\u836f\u7269\u53d1\u73b0\u548c\u5408\u6210\u9884\u6d4b\u4e2d\u8868\u73b0\u51fa\u8272\u3002<\/p>\n\n\n\n<h3 class=\"wp-block-heading\">\u5927\u578b\u8bed\u8a00\u6a21\u578b<\/h3>\n\n\n\n<ol class=\"wp-block-list\">\n<li><strong>Transformer\u6a21\u578b<\/strong>\uff1a\n<ul class=\"wp-block-list\">\n<li>\u4ecb\u7ecd\u4e86Transformer\u6a21\u578b\uff0c\u5305\u62ec\u7f16\u7801\u5668-\u89e3\u7801\u5668\u67b6\u6784\uff0c\u4ee5\u53ca\u5176\u5728\u5316\u5b66\u4e2d\u7684\u5e94\u7528\u3002<\/li>\n\n\n\n<li>\u7f16\u7801\u5668-\u89e3\u7801\u5668\u6a21\u578b\u901a\u5e38\u7528\u4e8e\u7ffb\u8bd1\u4efb\u52a1\uff0c\u800c\u7f16\u7801\u5668\u6a21\u578b\u7528\u4e8e\u6027\u8d28\u9884\u6d4b\u6216\u5206\u7c7b\u4efb\u52a1\uff0c\u89e3\u7801\u5668\u6a21\u578b\u7528\u4e8e\u751f\u6210\u65b0\u5206\u5b50\u3002<\/li>\n<\/ul>\n<\/li>\n\n\n\n<li><strong>\u6a21\u578b\u8bad\u7ec3<\/strong>\uff1a\n<ul class=\"wp-block-list\">\n<li>LLM\u7684\u8bad\u7ec3\u5206\u4e3a\u9884\u8bad\u7ec3\u548c\u5fae\u8c03\u4e24\u4e2a\u9636\u6bb5\u3002<\/li>\n\n\n\n<li>\u9884\u8bad\u7ec3\u9636\u6bb5\u4f7f\u7528\u65e0\u76d1\u7763\u5b66\u4e60\uff0c\u5fae\u8c03\u9636\u6bb5\u4f7f\u7528\u6709\u76d1\u7763\u5b66\u4e60\uff0c\u6700\u540e\u53ef\u80fd\u8fd8\u9700\u8981\u901a\u8fc7\u5f3a\u5316\u5b66\u4e60\u8fdb\u884c\u6a21\u578b\u6821\u51c6\uff0c\u4ee5\u786e\u4fdd\u6a21\u578b\u8f93\u51fa\u7b26\u5408\u4eba\u7c7b\u504f\u597d\u3002<\/li>\n<\/ul>\n<\/li>\n\n\n\n<li><strong>\u6a21\u578b\u7c7b\u578b<\/strong>\uff1a\n<ul class=\"wp-block-list\">\n<li>\u7f16\u7801\u5668\u6a21\u578b\uff08\u5982BERT\uff09\u4e3b\u8981\u7528\u4e8e\u7406\u89e3\u8f93\u5165\u5e8f\u5217\uff0c\u89e3\u7801\u5668\u6a21\u578b\uff08\u5982GPT\uff09\u4e3b\u8981\u7528\u4e8e\u751f\u6210\u8f93\u51fa\u5e8f\u5217\uff0c\u7f16\u7801\u5668-\u89e3\u7801\u5668\u6a21\u578b\uff08\u5982BART\uff09\u7ed3\u5408\u4e86\u4e24\u8005\u7684\u4f18\u70b9\u3002<\/li>\n<\/ul>\n<\/li>\n<\/ol>\n\n\n\n<h3 class=\"wp-block-heading\">\u5316\u5b66\u4e2d\u7684LLMs<\/h3>\n\n\n\n<ol class=\"wp-block-list\">\n<li><strong>\u5206\u5b50\u8868\u793a\u3001\u6570\u636e\u96c6\u4e0e\u57fa\u51c6<\/strong>\uff1a\n<ul class=\"wp-block-list\">\n<li>\u5206\u5b50\u53ef\u4ee5\u901a\u8fc7\u591a\u79cd\u65b9\u5f0f\u8868\u793a\uff0c\u5982\u5206\u5b50\u56fe\u30013D\u70b9\u4e91\u548c\u5b9a\u91cf\u7279\u5f81\u63cf\u8ff0\u3002\u672c\u6587\u5173\u6ce8\u57fa\u4e8e\u5b57\u7b26\u4e32\u7684\u8868\u793a\uff08\u5982SMILES\u3001SELFIES\u548cInChI\uff09\u3002<\/li>\n\n\n\n<li>\u8bad\u7ec3\u6570\u636e\u96c6\u548c\u8bc4\u4f30\u6570\u636e\u96c6\u7684\u8d28\u91cf\u81f3\u5173\u91cd\u8981\uff0c\u7f3a\u4e4f\u9ad8\u8d28\u91cf\u7684\u6570\u636e\u662f\u963b\u788d\u5316\u5b66\u9886\u57dfLLM\u53d1\u5c55\u7684\u4e3b\u8981\u74f6\u9888\u3002<\/li>\n<\/ul>\n<\/li>\n\n\n\n<li><strong>\u6027\u8d28\u9884\u6d4b\u4e0e\u7f16\u7801\u5668\u6a21\u578b<\/strong>\uff1a\n<ul class=\"wp-block-list\">\n<li>\u7f16\u7801\u5668\u6a21\u578b\u53ef\u4ee5\u6709\u6548\u5730\u8fdb\u884c\u5316\u5b66\u7a7a\u95f4\u7684\u63a2\u7d22\u548c\u6027\u8d28\u9884\u6d4b\u3002\u6587\u7ae0\u5217\u4e3e\u4e86\u591a\u4e2a\u5b9e\u4f8b\uff0c\u5c55\u793a\u4e86\u7f16\u7801\u5668\u6a21\u578b\u5728\u53cd\u5e94\u5206\u7c7b\u548c\u6027\u8d28\u9884\u6d4b\u4e2d\u7684\u5e94\u7528\u548c\u4f18\u8d8a\u6027\u3002<\/li>\n<\/ul>\n<\/li>\n\n\n\n<li><strong>\u57fa\u4e8e\u6027\u8d28\u7684\u9006\u8bbe\u8ba1\u4e0e\u89e3\u7801\u5668\u6a21\u578b<\/strong>\uff1a\n<ul class=\"wp-block-list\">\n<li>\u89e3\u7801\u5668\u6a21\u578b\u5728\u751f\u6210\u65b0\u5206\u5b50\u65b9\u9762\u5177\u6709\u91cd\u8981\u4ef7\u503c\uff0c\u80fd\u591f\u6839\u636e\u9884\u8bbe\u7684\u6761\u4ef6\u751f\u6210\u5177\u6709\u7279\u5b9a\u5316\u5b66\u6027\u8d28\u7684\u65b0\u5206\u5b50\u3002<\/li>\n\n\n\n<li>\u6587\u7ae0\u8be6\u7ec6\u4ecb\u7ecd\u4e86\u591a\u4e2a\u57fa\u4e8e\u89e3\u7801\u5668\u7684LLM\u5728\u5206\u5b50\u751f\u6210\u548c\u6027\u8d28\u9884\u6d4b\u4e2d\u7684\u5e94\u7528\u3002<\/li>\n<\/ul>\n<\/li>\n<\/ol>\n\n\n\n<h3 class=\"wp-block-heading\">\u57fa\u4e8eLLM\u7684\u81ea\u4e3b\u4ee3\u7406<\/h3>\n\n\n\n<ol class=\"wp-block-list\">\n<li><strong>\u6a21\u5757\u8bbe\u8ba1<\/strong>\uff1a\n<ul class=\"wp-block-list\">\n<li>\u81ea\u4e3b\u4ee3\u7406\u5305\u62ec\u8bb0\u5fc6\u6a21\u5757\u3001\u89c4\u5212\u4e0e\u63a8\u7406\u6a21\u5757\u3001\u5206\u6790\u6a21\u5757\u3001\u611f\u77e5\u6a21\u5757\u548c\u5de5\u5177\u6a21\u5757\u3002<\/li>\n\n\n\n<li>\u8fd9\u4e9b\u6a21\u5757\u7ed3\u5408\u8d77\u6765\uff0c\u53ef\u4ee5\u7528\u4e8e\u6587\u732e\u7efc\u8ff0\u3001\u5316\u5b66\u521b\u65b0\u3001\u5b9e\u9a8c\u89c4\u5212\u548c\u81ea\u52a8\u5316\u5316\u5b66\u4fe1\u606f\u5b66\u4efb\u52a1\u3002<\/li>\n<\/ul>\n<\/li>\n\n\n\n<li><strong>\u5e94\u7528\u5b9e\u4f8b<\/strong>\uff1a\n<ul class=\"wp-block-list\">\n<li>\u6587\u7ae0\u5217\u4e3e\u4e86\u591a\u4e2a\u5b9e\u4f8b\uff0c\u5c55\u793a\u4e86LLM-based\u81ea\u4e3b\u4ee3\u7406\u5728\u5316\u5b66\u7814\u7a76\u4e2d\u7684\u5e94\u7528\uff0c\u5982\u7528\u4e8e\u6587\u732e\u7efc\u8ff0\u7684\u4ee3\u7406\u3001\u7528\u4e8e\u5316\u5b66\u521b\u65b0\u7684\u4ee3\u7406\u3001\u7528\u4e8e\u5b9e\u9a8c\u89c4\u5212\u7684\u4ee3\u7406\u7b49\u3002<\/li>\n<\/ul>\n<\/li>\n<\/ol>\n\n\n\n<h3 class=\"wp-block-heading\">\u6311\u6218\u4e0e\u673a\u9047<\/h3>\n\n\n\n<ol class=\"wp-block-list\">\n<li><strong>\u6570\u636e\u8d28\u91cf\u4e0e\u591a\u6a21\u6001\u6570\u636e<\/strong>\uff1a\n<ul 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class=\"wp-block-heading\">\u7ed3\u8bba<\/h3>\n\n\n\n<p>\u672c\u6587\u7efc\u8ff0\u4e86LLMs\u53ca\u5176\u5728\u5316\u5b66\u4e2d\u7684\u5e94\u7528\uff0c\u6307\u51fa\u4e86\u5f53\u524d\u5b58\u5728\u7684\u6311\u6218\u548c\u672a\u6765\u7684\u7814\u7a76\u65b9\u5411\u3002\u901a\u8fc7\u7ed3\u5408LLMs\u4e0e\u81ea\u4e3b\u4ee3\u7406\uff0c\u5316\u5b66\u7814\u7a76\u6709\u671b\u53d6\u5f97\u66f4\u5927\u7684\u8fdb\u5c55\uff0c\u52a0\u901f\u79d1\u5b66\u53d1\u73b0\u548c\u521b\u65b0\u3002\u8bba\u6587\u5168\u9762\u56de\u987e\u4e86LLMs\u5728\u5316\u5b66\u4e2d\u7684\u5e94\u7528\uff0c\u5e76\u63d0\u51fa\u4e86\u672a\u6765\u7684\u53d1\u5c55\u65b9\u5411\u548c\u7814\u7a76\u91cd\u70b9\uff0c\u4e3a\u5316\u5b66\u4e0eAI\u7684\u7ed3\u5408\u63d0\u4f9b\u4e86\u5b9d\u8d35\u7684\u53c2\u8003\u3002<\/p>\n\n\n\n<hr class=\"wp-block-separator has-alpha-channel-opacity\"\/>\n\n\n\n<p><strong><em>Large language models and autonomous agents in chemistry: a review<\/em><\/strong> on GitHub: <a href=\"https:\/\/github.com\/ur-whitelab\/LLMs-in-science\/\" target=\"_blank\" rel=\"noreferrer noopener\">https:\/\/github.com\/ur-whitelab\/LLMs-in-science\/<\/a><\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u8bba\u6587\u300aA Review of Large Language Models and Autonomous Age 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