\u30de\u30b5\u30c1\u30e5\u30fc\u30bb\u30c3\u30c4\u5de5\u79d1\u5927\u5b66\uff08MIT\uff09\u306e\u7814\u7a76\u30c1\u30fc\u30e0\u306f\u3001AI\u306b\u3088\u308b\u6750\u6599\u8a2d\u8a08\u306b\u304a\u3044\u3066\u3001\u751f\u6210\u30d7\u30ed\u30bb\u30b9\u306e\u521d\u671f\u6bb5\u968e\u3067\u5316\u5b66\u7684\u5b89\u5b9a\u6027\u3092\u5927\u5e45\u306b\u5411\u4e0a\u3055\u305b\u308b\u65b0\u3057\u3044\u30d5\u30ec\u30fc\u30e0\u30ef\u30fc\u30af\u300cCrysVCD\uff08Crystal Generator with Valence-Constrained Design\uff09\u300d\u3092\u958b\u767a\u3057\u3001**68\uff05\u3068\u3044\u3046\u9ad8\u3044\u5b89\u5b9a\u6027\u7387**\u3092\u9054\u6210\u3057\u305f\u3053\u3068\u3092\u3001\u5b66\u8853\u8a8c\u300eNature Computational Science\u300f\u306b\u767a\u8868\u3057\u305f\u3002\u3053\u306e\u6210\u679c\u306f\u3001\u6750\u6599\u958b\u767a\u306b\u304a\u3051\u308b\u8a08\u7b97\u30b3\u30b9\u30c8\u306e\u524a\u6e1b\u3068\u65b0\u898f\u6750\u6599\u306e\u5b9f\u7528\u5316\u3092\u5927\u304d\u304f\u52a0\u901f\u3055\u305b\u308b\u53ef\u80fd\u6027\u3092\u79d8\u3081\u3066\u3044\u308b\u3002<\/p>\n
\u73fe\u5728\u3001\u5927\u898f\u6a21\u306aAI\u30e2\u30c7\u30eb\u3092\u7528\u3044\u308c\u3070\u3001\u6570\u5206\u306e\u3046\u3061\u306b\u6570\u767e\u4e07\u3082\u306e\u65b0\u305f\u306a\u6750\u6599\u8a2d\u8a08\u6848\u3092\u751f\u6210\u3059\u308b\u3053\u3068\u304c\u53ef\u80fd\u3060\u3002\u3057\u304b\u3057\u3001\u305d\u308c\u3089\u306e\u591a\u304f\u304c\u5316\u5b66\u7684\u306b\u4e0d\u5b89\u5b9a\u3067\u3042\u308b\u305f\u3081\u3001\u5b9f\u969b\u306b\u534a\u5c0e\u4f53\u3084\u30ed\u30b1\u30c3\u30c8\u90e8\u54c1\u306a\u3069\u306e\u88fd\u54c1\u6027\u80fd\u5411\u4e0a\u306b\u8ca2\u732e\u3059\u308b\u65b0\u6750\u6599\u306e\u6570\u306f\u3001\u98db\u8e8d\u7684\u306b\u5897\u3048\u3066\u3044\u308b\u3068\u306f\u8a00\u3044\u96e3\u3044\u3002\u305d\u306e\u6839\u672c\u7684\u306a\u7406\u7531\u306f\u3001\u65e2\u5b58\u306e\u751f\u6210\u30e2\u30c7\u30eb\u304c\u6750\u6599\u306e\u300c\u5316\u5b66\u7684\u5b89\u5b9a\u6027\u300d\u3092\u78ba\u5b9f\u306b\u8003\u616e\u3067\u304d\u3066\u3044\u306a\u3044\u70b9\u306b\u3042\u308b\u3002\u4e0d\u5b89\u5b9a\u306a\u6750\u6599\u306f\u5b9f\u7528\u306b\u8010\u3048\u305a\u3001\u4f01\u696d\u306f\u751f\u6210\u5f8c\u306b\u81a8\u5927\u306a\u8a08\u7b97\u30ea\u30bd\u30fc\u30b9\u3092\u8cbb\u3084\u3057\u3066\u4e0d\u5b89\u5b9a\u306a\u6750\u6599\u3092\u3075\u308b\u3044\u843d\u3068\u3059\u5fc5\u8981\u304c\u3042\u308a\u3001\u5834\u5408\u306b\u3088\u3063\u3066\u306f**\u6700\u7d42\u7684\u306b\u5229\u7528\u53ef\u80fd\u306a\u5019\u88dc\u306f\u3054\u304f\u4e00\u90e8\u306b\u7559\u307e\u308b**\u3068\u3044\u3046\u975e\u52b9\u7387\u304c\u5e38\u614b\u5316\u3057\u3066\u3044\u308b\u3002<\/p>\n
\u3053\u306e\u554f\u984c\u3092\u89e3\u6c7a\u3059\u308b\u305f\u3081\u306b\u3001MIT\u306e\u7814\u7a76\u30c1\u30fc\u30e0\u306f\u300cCrysVCD\u300d\u3092\u958b\u767a\u3057\u305f\u3002\u3053\u306e\u624b\u6cd5\u306f\u3001\u6750\u6599\u306e\u7d50\u6676\u69cb\u9020\u3092\u751f\u6210\u3059\u308b\u9ad8\u30b3\u30b9\u30c8\u306a\u62e1\u6563\u30d7\u30ed\u30bb\u30b9\u306b\u5165\u308b\u524d\u306b\u3001**\u539f\u5b50\u306e\u5468\u308a\u306e\u96fb\u5b50\u914d\u7f6e\u306b\u95a2\u3059\u308b\u57fa\u672c\u7684\u306a\u5316\u5b66\u306e\u30eb\u30fc\u30eb\uff08\u4fa1\u96fb\u5b50\u5247\uff09**\u3092\u5168\u3066\u306e\u8a2d\u8a08\u6848\u304c\u6e80\u305f\u3059\u3088\u3046\u306b\u5236\u7d04\u3092\u304b\u3051\u308b\u70b9\u304c\u6700\u5927\u306e\u7279\u5fb4\u3067\u3042\u308b\u3002<\/p>\n
CrysVCD\u306e\u6838\u3068\u306a\u308b\u306e\u306f\u3001**\u5927\u898f\u6a21\u8a00\u8a9e\u30e2\u30c7\u30eb\uff08LLM\uff09\u3068\u62e1\u6563\u30e2\u30c7\u30eb\uff08Diffusion Model\uff09\u306e\u7d71\u5408**\u306b\u3042\u308b\u3002\u307e\u305a\u8a00\u8a9e\u30e2\u30c7\u30eb\u304c\u5316\u5b66\u7684\u306b\u59a5\u5f53\u306a\u7d44\u6210\u5f0f\uff08\u30d5\u30a9\u30fc\u30df\u30e5\u30e9\uff09\u3092\u751f\u6210\u3059\u308b\u3002\u7d9a\u3044\u3066\u3001\u62e1\u6563\u30e2\u30c7\u30eb\u304c\u305d\u306e\u30d5\u30a9\u30fc\u30df\u30e5\u30e9\u306b\u57fa\u3065\u304d\u3001\u57fa\u76e4\u3068\u306a\u308b\u6750\u6599\u751f\u6210\u30e2\u30c7\u30eb\u3068\u5354\u8abf\u3057\u306a\u304c\u3089\u3001\u7d50\u6676\u6750\u6599\u306e\u539f\u5b50\u69cb\u9020\u3092\u751f\u6210\u3059\u308b\u3002\u901a\u5e38\u306e\u62e1\u6563\u30e2\u30c7\u30eb\u306b\u3088\u308b\u6750\u6599\u751f\u6210\u306f\u30011\u3064\u306e\u6750\u6599\u306b\u3064\u304d\u7d041,000\u30b9\u30c6\u30c3\u30d7\u306e\u8a08\u7b97\u3092\u8981\u3059\u308b\u3002\u3057\u304b\u3057CrysVCD\u3067\u306f\u3001\u751f\u6210\u306e\u521d\u671f\u6bb5\u968e\u3067\u8a00\u8a9e\u30e2\u30c7\u30eb\u304c\u308f\u305a\u304b5\u30b9\u30c6\u30c3\u30d7\u7a0b\u5ea6\u3067\u4e0d\u5b89\u5b9a\u306a\u5019\u88dc\u3092\u3075\u308b\u3044\u843d\u3068\u3059\u305f\u3081\u3001**\u9ad8\u54c1\u8cea\u306a\u6750\u6599\u306e\u751f\u6210\u3092\u6841\u9055\u3044\u306b\u52b9\u7387\u5316\u3067\u304d\u308b**\u3068\u7814\u7a76\u8005\u3089\u306f\u8aac\u660e\u3059\u308b\u3002<\/p>\n
\u5b9f\u9a13\u306e\u7d50\u679c\u3001CrysVCD\u3092\u7528\u3044\u308b\u3053\u3068\u3067\u3001\u751f\u6210\u3055\u308c\u305f\u7d50\u6676\u6750\u6599\u306e**68\uff05\u304c\u529b\u5b66\u7684\u5b89\u5b9a\u6027\uff08lattice-dynamics stability\uff09**\u3092\u6e80\u305f\u3057\u3001\u5916\u90e8\u304b\u3089\u306e\u64fe\u4e71\u304c\u306a\u3044\u72b6\u614b\u3067\u306e\u5b89\u5b9a\u6027\u3092\u793a\u3059**\u6e96\u5b89\u5b9a\u6027\uff08metastability\uff09\u306f85\uff05**\u306b\u9054\u3057\u305f\u3002\u5f93\u6765\u306e\u3088\u3046\u306b\u751f\u6210\u5f8c\u306e\u30b9\u30af\u30ea\u30fc\u30cb\u30f3\u30b0\u306b\u983c\u308b\u624b\u6cd5\u3068\u6bd4\u8f03\u3057\u3066\u3001\u5b89\u5b9a\u306a\u6750\u6599\u3092\u751f\u6210\u3059\u308b\u52b9\u7387\u306f**\u4e00\u6841\u4ee5\u4e0a\u5411\u4e0a\u3057\u305f**\u3068\u3044\u3046\u3002<\/p>\n
\u7814\u7a76\u30c1\u30fc\u30e0\u306eMingda Li\u51c6\u6559\u6388\uff08\u539f\u5b50\u529b\u79d1\u5b66\u30fb\u5de5\u5b66\uff09\u306f\u3001\u300c\u6750\u6599\u751f\u6210\u30e2\u30c7\u30eb\u3092DVD\u306b\u4f8b\u3048\u308b\u306a\u3089\u3001CrysVCD\u306fDVD\u30d7\u30ec\u30fc\u30e4\u30fc\u306e\u3088\u3046\u306a\u3082\u306e\u3067\u3059\u3002\u65e2\u5b58\u306e\u62e1\u6563\u30e2\u30c7\u30eb\u3060\u3051\u3067\u306a\u304f\u3001\u5c06\u6765\u767b\u5834\u3059\u308b\u3042\u3089\u3086\u308b\u30e2\u30c7\u30eb\u306b\u30d7\u30e9\u30b0\u30a4\u30f3\u3067\u304d\u3001\u5b89\u5b9a\u6027\u3092\u6539\u5584\u3067\u304d\u307e\u3059\u300d\u3068\u3001\u305d\u306e\u6c4e\u7528\u6027\u3068\u5f79\u5272\u3092\u5f37\u8abf\u3059\u308b\u3002<\/p>\n
CrysVCD\u306e\u5f37\u307f\u306f\u3001\u5b89\u5b9a\u6027\u306e\u5411\u4e0a\u3060\u3051\u3067\u306f\u306a\u3044\u3002\u7814\u7a76\u30c1\u30fc\u30e0\u306f\u3053\u306e\u624b\u6cd5\u3092\u7528\u3044\u3066\u3001**\u9ad8\u3044\u71b1\u4f1d\u5c0e\u7387**\u3084**\u9ad8\u3044\u8a98\u96fb\u7387\uff08\u96fb\u754c\u4e2d\u306e\u5206\u6975\u306e\u3057\u3084\u3059\u3055\uff09**\u3068\u3044\u3063\u305f\u7279\u5b9a\u306e\u671b\u307e\u3057\u3044\u7279\u6027\u3092\u6301\u3064\u6750\u6599\u3092\u751f\u6210\u3059\u308b\u3053\u3068\u306b\u3082\u6210\u529f\u3057\u305f\u3002\u3053\u308c\u3089\u306e\u7279\u6027\u306f\u3001\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf\u30c1\u30c3\u30d7\u3084\u30c7\u30fc\u30bf\u30bb\u30f3\u30bf\u30fc\u306e\u51b7\u5374\u306b\u304a\u3044\u3066\u6975\u3081\u3066\u91cd\u8981\u3067\u3042\u308b\u3002<\/p>\n
\u5171\u540c\u57f7\u7b46\u8005\u306e\u4e00\u4eba\u3067\u3042\u308bJu Li\u6559\u6388\uff08\u96fb\u529b\u5de5\u5b66\uff09\u306f\u3001\u300c\u3053\u308c\u3089\u306e\u6750\u6599\u306f\u534a\u5c0e\u4f53\u7523\u696d\u3084\u3001\u30c7\u30fc\u30bf\u30bb\u30f3\u30bf\u30fc\u306e\u51b7\u5374\u306b\u5fc5\u8981\u306a\u9ad8\u71b1\u4f1d\u5c0e\u6750\u6599\u306b\u7279\u306b\u6709\u7528\u3067\u3059\u3002\u30c7\u30fc\u30bf\u30bb\u30f3\u30bf\u30fc\u696d\u754c\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u6d88\u8cbb\u306f\u6025\u5897\u3057\u3066\u304a\u308a\u3001\u305d\u306e\u7d0430\uff05\u304c\u51b7\u5374\u306b\u4f7f\u308f\u308c\u3066\u3044\u307e\u3059\u3002\u3088\u308a\u52b9\u7387\u7684\u306b\u71b1\u3092\u9664\u53bb\u3059\u308b\u305f\u3081\u306b\u3001\u9ad8\u3044\u71b1\u4f1d\u5c0e\u7387\u3092\u6301\u3064\u65b0\u6750\u6599\u304c\u6c42\u3081\u3089\u308c\u3066\u3044\u308b\u306e\u3067\u3059\u300d\u3068\u3001\u305d\u306e\u7523\u696d\u7684\u306a\u610f\u7fa9\u3092\u8a9e\u308b\u3002\u307e\u305f\u3001CrysVCD\u306f\u3053\u308c\u3089\u306e\u76ee\u6a19\u7279\u6027\u3068\u5b89\u5b9a\u6027\u3092\u540c\u6642\u306b\u9054\u6210\u3059\u308b\u70b9\u3067\u753b\u671f\u7684\u3067\u3042\u308a\u3001\u5f93\u6765\u3001\u7279\u5b9a\u306e\u7279\u6027\u306e\u307f\u3092\u8ffd\u6c42\u3057\u305f\u5834\u5408\u306e\u6210\u529f\u7387\u304c\u4e00\u6841\u53f0\u3060\u3063\u305f\u8ab2\u984c\u3092\u514b\u670d\u3057\u3066\u3044\u308b\u3002<\/p>\n
\u3053\u306e\u65b0\u3057\u3044\u30a2\u30d7\u30ed\u30fc\u30c1\u306f\u3001\u8a08\u7b97\u30b3\u30b9\u30c8\u306e\u9762\u3067\u3082\u5927\u304d\u306a\u30e1\u30ea\u30c3\u30c8\u3092\u3082\u305f\u3089\u3059\u3002\u3053\u308c\u307e\u3067\u3001\u751f\u6210\u3055\u308c\u305f\u6750\u6599\u306e\u5b89\u5b9a\u6027\u3092\u691c\u8a3c\u3059\u308b\u30d7\u30ed\u30bb\u30b9\u306f\u3001**\u5168\u8a08\u7b97\u30b3\u30b9\u30c8\u306e\u7d0490\uff05\u3092\u5360\u3081\u3001\u5b8c\u4e86\u307e\u3067\u306b\u6570\u9031\u9593\u304b\u3089\u6570\u30f6\u6708**\u3092\u8981\u3059\u308b\u3053\u3068\u3082\u3042\u3063\u305f\u3002\u5927\u4f01\u696d\u306a\u3089\u3070\u305d\u306e\u30b3\u30b9\u30c8\u3092\u5438\u53ce\u3067\u304d\u3066\u3082\u3001\u591a\u304f\u306e\u4e2d\u5c0f\u4f01\u696d\u3084\u7814\u7a76\u6a5f\u95a2\u306b\u3068\u3063\u3066\u306f\u5927\u304d\u306a\u969c\u58c1\u3068\u306a\u3063\u3066\u3044\u305f\u3002<\/p>\n
CrysVCD\u306f\u751f\u6210\u30d7\u30ed\u30bb\u30b9\u306e\u6700\u521d\u306b\u5b89\u5b9a\u6027\u306e\u5236\u7d04\u3092\u304b\u3051\u308b\u3053\u3068\u3067\u3001\u5f8c\u6bb5\u306e\u30b9\u30af\u30ea\u30fc\u30cb\u30f3\u30b0\u3092\u5927\u5e45\u306b\u7c21\u7565\u5316\u3059\u308b\u3002\u3053\u308c\u306b\u3088\u308a\u3001**\u83ab\u5927\u306a\u8a08\u7b97\u4e88\u7b97\u3092\u6301\u3064\u5927\u4f01\u696d\u3060\u3051\u3067\u306a\u304f\u3001\u9650\u3089\u308c\u305f\u30ea\u30bd\u30fc\u30b9\u3057\u304b\u6301\u305f\u306a\u3044\u5927\u5b66\u306e\u7814\u7a76\u5ba4\u306a\u3069\u3067\u3082\u3001\u9ad8\u6027\u80fd\u306a\u65b0\u6750\u6599\u306e\u8a2d\u8a08\u304c\u53ef\u80fd\u306b\u306a\u308b**\u3068\u671f\u5f85\u3055\u308c\u308b\u3002<\/p>\n
\u7814\u7a76\u30c1\u30fc\u30e0\u306eMouyang Cheng\u5927\u5b66\u9662\u751f\uff08\u6750\u6599\u79d1\u5b66\u30fb\u5de5\u5b66\uff09\u306f\u3001\u300c\u6211\u3005\u306f\u5358\u306b\u5b89\u5b9a\u306a\u6750\u6599\u3092\u751f\u6210\u3059\u308b\u3060\u3051\u3067\u306a\u304f\u3001\u6027\u80fd\u3082\u512a\u5148\u3057\u3066\u3044\u307e\u3059\u3002\u3053\u306e\u5206\u91ce\u30672\u3064\u306e\u76ee\u6a19\u309250\uff05\u4ee5\u4e0a\u306e\u78ba\u7387\u3067\u540c\u6642\u306b\u9054\u6210\u3059\u308b\u3053\u3068\u306f\u96e3\u3057\u3044\u3053\u3068\u3067\u3059\u3002CrysVCD\u306f\u305d\u306e\u8ab2\u984c\u306b\u73fe\u5b9f\u7684\u306a\u89e3\u3092\u793a\u3057\u307e\u3057\u305f\u300d\u3068\u8ff0\u3079\u3066\u3044\u308b\u3002<\/p>\n
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