{"id":5752,"date":"2025-11-20T13:47:24","date_gmt":"2025-11-20T04:47:24","guid":{"rendered":"https:\/\/matlantis.com\/ja\/?post_type=product&#038;p=5752"},"modified":"2026-01-08T15:45:21","modified_gmt":"2026-01-08T06:45:21","slug":"pfp-descriptors","status":"publish","type":"product","link":"https:\/\/matlantis.com\/ja\/product\/pfp-descriptors\/","title":{"rendered":"PFP Descriptors"},"content":{"rendered":"\n<p><\/p>\n\n\n\n<div class=\"wp-block-group is-horizontal is-content-justification-center is-layout-flex wp-container-core-group-is-layout-4f6f85ca wp-block-group-is-layout-flex\">\n<p><a href=\"#section-01\">PFP Descriptors \u3068\u306f<\/a><\/p>\n\n\n\n<p><a href=\"#section-03\" data-type=\"internal\" data-id=\"#section-03\">\u3067\u304d\u308b\u3053\u3068\u30fb\u30e1\u30ea\u30c3\u30c8<\/a>\u3000<a href=\"#section-02\">\u6d3b\u7528\u4e8b\u4f8b<\/a><\/p>\n<\/div>\n\n\n\n<h2 class=\"wp-block-heading\">PFP Descriptors\u3068\u306f<\/h2>\n\n\n\n<p>\u6c4e\u7528\u6a5f\u68b0\u5b66\u7fd2\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb (uMLIP) \u3067\u3042\u308bPFP\u306f\u3001\u69d8\u3005\u306a\u7269\u8cea\u306e\u7279\u6027\u3092\u8a08\u7b97\u3059\u308b\u3053\u3068\u304c\u3067\u304d\u307e\u3059\u3002\u3057\u304b\u3057\u306a\u304c\u3089\u3001PFP\u3092\u3082\u3063\u3066\u3057\u3066\u3082\u6642\u9593\u30b9\u30b1\u30fc\u30eb\u3084\u7a7a\u9593\u30b9\u30b1\u30fc\u30eb\u306e\u89b3\u70b9\u304b\u3089\u8a08\u7b97\u304c\u96e3\u3057\u3044\u7279\u6027\u304c\u3042\u308a\u307e\u3059\u3002PFP Descriptors\u306f\u3001\u305d\u308c\u3089\u306e\u7279\u6027\u4e88\u6e2c\u306b\u5bfe\u3059\u308b\u65b0\u3057\u3044\u9078\u629e\u80a2\u3067\u3059\u3002<\/p>\n\n\n\n<p>PFP\u306b\u7528\u3044\u3089\u308c\u3066\u3044\u308b\u30b0\u30e9\u30d5\u30cb\u30e5\u30fc\u30e9\u30eb\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\u306b\u306f\u3001\u5404\u539f\u5b50\u306b\u5468\u8fba\u306e\u5c40\u6240\u74b0\u5883\u3092\u8868\u73fe\u3059\u308b\u305f\u3081\u306e\u30d9\u30af\u30c8\u30eb\u304c\u5272\u308a\u5f53\u3066\u3089\u308c\u3066\u3044\u307e\u3059\u3002\u305d\u308c\u3092\u53d6\u308a\u51fa\u3057\u305f\u3082\u306e\u304cPFP Descriptors\u3067\u3059\u30021\u539f\u5b50\u3042\u305f\u308a256\u6b21\u5143\u306e\u914d\u5217\u3068\u3057\u3066\u53c2\u7167\u3067\u304d\u307e\u3059\u3002PFP Descriptors\u306f\u30a8\u30cd\u30eb\u30ae\u30fc\u3084\u529b\u3092\u4e88\u6e2c\u3059\u308b\u305f\u3081\u306b\u5b66\u7fd2\u3055\u308c\u305f\u8868\u73fe\u3067\u3059\u304c\u3001\u539f\u5b50\u9593\u306e\u76f8\u4e92\u4f5c\u7528\u306b\u95a2\u3059\u308b\u60c5\u5831\u304c\u6f5c\u5728\u7684\u306b\u53d6\u308a\u8fbc\u307e\u308c\u3066\u304a\u308a\u3001\u6a5f\u68b0\u5b66\u7fd2\u306e\u8a18\u8ff0\u5b50\u3068\u3057\u3066\u6d3b\u7528\u304c\u671f\u5f85\u3067\u304d\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u4f8b\u3048\u3070MLIP\u306f\u3001\u91cf\u5b50\u5316\u5b66\u8a08\u7b97\u306b\u304a\u3051\u308b\u96fb\u5b50\u72b6\u614b\u8a08\u7b97\u306e\u30d7\u30ed\u30bb\u30b9\u3092\u7701\u7565\u3059\u308b\u3053\u3068\u3067\u3001\u9ad8\u901f\u306a\u30a8\u30cd\u30eb\u30ae\u30fc\u8a08\u7b97\u3092\u5b9f\u73fe\u3057\u3066\u3044\u307e\u3059\u3002\u305d\u306e\u305f\u3081\u3001MLIP\u3092\u7528\u3044\u305f\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u3067\u306f\u96fb\u5b50\u72b6\u614b\u306b\u4f9d\u5b58\u3059\u308b\u7269\u6027\u3092\u76f4\u63a5\u8a08\u7b97\u3059\u308b\u3053\u3068\u306f\u539f\u7406\u7684\u306b\u56f0\u96e3\u3067\u3057\u305f\u3002\u3053\u308c\u306b\u5bfe\u3057PFP Descriptors\u306f\u3001\u30a8\u30cd\u30eb\u30ae\u30fc\u3084\u529b\u3092\u5b66\u7fd2\u3059\u308b\u904e\u7a0b\u3067\u539f\u5b50\u306e\u5316\u5b66\u7684\u74b0\u5883\u306b\u95a2\u3059\u308b\u60c5\u5831\u3092\u7372\u5f97\u3057\u3066\u3044\u308b\u3068\u8003\u3048\u3089\u308c\u307e\u3059\u3002\u3053\u308c\u3092\u6a5f\u68b0\u5b66\u7fd2\u3068\u4f75\u305b\u3066\u7528\u3044\u308b\u3053\u3068\u3067\u3001\u3053\u308c\u307e\u3067MLIP\u3067\u306f\u96e3\u3057\u304b\u3063\u305f\u96fb\u5b50\u72b6\u614b\u306b\u95a2\u308f\u308b\u7279\u6027\u306b\u3064\u3044\u3066\u3082\u3001\u9ad8\u7cbe\u5ea6\u306a\u4e88\u6e2c\u304c\u53ef\u80fd\u306b\u306a\u308b\u3068\u671f\u5f85\u3055\u308c\u307e\u3059\u3002<\/p>\n\n\n\n<p class=\"has-small-font-size\">\u203b\u672c\u6a5f\u80fd\u306f\u8a66\u9a13\u63d0\u4f9b\u4e2d\u306e\u30b5\u30fc\u30d3\u30b9\u3067\u3042\u308a\u3001\u4e88\u544a\u306a\u304f\u63d0\u4f9b\u6761\u4ef6\u5909\u66f4\u3001\u4e92\u63db\u6027\u306e\u306a\u3044\u5909\u66f4\u3001\u30b5\u30fc\u30d3\u30b9\u505c\u6b62\u3055\u305b\u3066\u3044\u305f\u3060\u304f\u53ef\u80fd\u6027\u304c\u3042\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"1767\" height=\"964\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2025\/11\/pfp_descs_ja-1-1.png\" alt=\"\" class=\"wp-image-5812\"\/><\/figure>\n\n\n\n<p><\/p>\n\n\n\n<h2 class=\"wp-block-heading\" id=\"section-03\"><strong>PFP Descriptors\u3067\u3067\u304d\u308b\u3053\u3068\u30fb\u30e1\u30ea\u30c3\u30c8<\/strong><\/h2>\n\n\n\n<ul class=\"wp-block-list\">\n<li>\u5c40\u6240\u74b0\u5883\u3092\u53cd\u6620\u3057\u305f\u539f\u5b50\u7279\u5fb4\u91cf\u306e\u751f\u6210<\/li>\n\n\n\n<li>\u539f\u5b50\u3084\u6750\u6599\u7279\u6027\u306e\u9ad8\u7cbe\u5ea6\u4e88\u6e2c<\/li>\n\n\n\n<li>\u539f\u5b50\u3084\u6750\u6599\u306e\u72b6\u614b\u5909\u5316\u306e\u5206\u6790<\/li>\n<\/ul>\n\n\n\n<p><\/p>\n\n\n\n<h2 class=\"wp-block-heading\" id=\"section-02\"><strong>\u6d3b\u7528\u4e8b\u4f8b<\/strong><\/h2>\n\n\n\n<h3 class=\"wp-block-heading\"><strong>\u539f\u5b50\u5358\u4f4d\u3067\u306e\u6d3b\u7528<\/strong><\/h3>\n\n\n\n<h4 class=\"wp-block-heading\">NMR Chemical shift\u4e88\u6e2c<\/h4>\n\n\n\n<p>PFP Descriptors\u306f\u3001\u539f\u5b50\u4e00\u3064\u3072\u3068\u3064\u306e\u5c40\u6240\u74b0\u5883\u3092\u30d9\u30af\u30c8\u30eb\u3068\u3057\u3066\u8868\u73fe\u3057\u307e\u3059\u3002NMR\u306eChemical shift\u306f\u305d\u306e\u539f\u5b50\u306e\u5c40\u6240\u74b0\u5883\u306b\u5f37\u304f\u4f9d\u5b58\u3059\u308b\u3053\u3068\u304b\u3089\u3001\u5c40\u6240\u74b0\u5883\u3092\u7cbe\u7dfb\u306b\u8868\u73fe\u53ef\u80fd\u306aPFP Descriptors\u3092\u6a5f\u68b0\u5b66\u7fd2\u306b\u7528\u3044\u308b\u3053\u3068\u3067\u3001NMR\u306eChemical shift\u3092\u9ad8\u7cbe\u5ea6\u3067\u4e88\u6e2c\u3067\u304d\u308b\u3053\u3068\u3092\u78ba\u8a8d\u3057\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<p>\uff08\u53c2\u8003\uff1a<a href=\"https:\/\/github.com\/matlantis\/matlantis-contrib\/tree\/main\/matlantis_contrib_examples\/descriptors_nmr_prediction\" rel=\"nofollow noopener\" target=\"_blank\">GitHub<\/a>\uff09<\/p>\n\n\n\n<p><\/p>\n\n\n\n<h3 class=\"wp-block-heading\"><strong>\u6750\u6599\u5358\u4f4d\u3067\u306e\u6d3b\u7528<\/strong><\/h3>\n\n\n\n<h4 class=\"wp-block-heading\">\u7269\u6027\u4e88\u6e2c<\/h4>\n\n\n\n<p>PFP Descriptors\u306f\u3001\u6750\u6599\u5168\u4f53\u306e\u7279\u6027\u4e88\u6e2c\u306b\u3082\u6709\u52b9\u3067\u3059\u3002\u516c\u958b\u30d9\u30f3\u30c1\u30de\u30fc\u30af (Matbench) \u306b\u542b\u307e\u308c\u308b\u591a\u69d8\u306a\u7279\u6027\u306b\u5bfe\u3057\u3066\u3001\u9ad8\u3044\u4e88\u6e2c\u7cbe\u5ea6\u3092\u9054\u6210\u3057\u3066\u3044\u307e\u3059\u3002PFP\u306f\u3001\u81a8\u5927\u306a\u6750\u6599\u30c7\u30fc\u30bf\u3092\u4e8b\u524d\u5b66\u7fd2\u3057\u3066\u304a\u308a\u3001\u305d\u306e\u4e2d\u9593\u5c64\u306b\u306f\u6750\u6599\u306b\u95a2\u3059\u308b\u8c4a\u5bcc\u306a\u60c5\u5831\u304c\u84c4\u7a4d\u3055\u308c\u3066\u3044\u307e\u3059\u3002\u3053\u306e\u4e2d\u9593\u5c64\u304b\u3089\u62bd\u51fa\u3057\u305fPFP Descriptors\u3092\u6a5f\u68b0\u5b66\u7fd2\u30e2\u30c7\u30eb\u306e\u69cb\u7bc9\u306b\u5229\u7528\u3059\u308b\u3053\u3068\u3067\u3001\u9ad8\u7cbe\u5ea6\u306a\u4e88\u6e2c\u30e2\u30c7\u30eb\u3092\u69cb\u7bc9\u3067\u304d\u305f\u3068\u8003\u3048\u3089\u308c\u307e\u3059\u3002<br>\uff08\u53c2\u8003\uff1a<a href=\"https:\/\/tech.preferred.jp\/en\/blog\/the-power-of-pfp-descriptors-enhancing-prediction-tasks-with-pre-trained-neural-network-potentials\/\" rel=\"nofollow noopener\" target=\"_blank\">The Power of PFP Descriptors<\/a>\uff09<\/p>\n\n\n\n<p><\/p>\n\n\n\n<h4 class=\"wp-block-heading\">Trajectory\u306e\u6b21\u5143\u524a\u6e1b<\/h4>\n\n\n\n<p>\u6750\u6599\u306e\u69cb\u9020\u6700\u9069\u5316\u3084\u5206\u5b50\u52d5\u529b\u5b66\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u306e\u904e\u7a0b\u3067\u3001\u6750\u6599\u306f\u69d8\u3005\u306a\u69cb\u9020\u306b\u5909\u5316\u3057\u307e\u3059\u3002\u3053\u308c\u3089\u306e\u69cb\u9020\u5909\u5316\u3092\u628a\u63e1\u3059\u308b\u3053\u3068\u306f\u91cd\u8981\u3067\u3059\u304c\u3001\u5f93\u6765\u306e\u624b\u6cd5\u3067\u306f\u3001\u53ef\u8996\u5316\u306e\u305f\u3081\u306b\u4eba\u304c\u7d50\u5408\u9577\u3084\u7d50\u5408\u89d2\u3068\u3044\u3063\u305f\u7269\u7406\u91cf\u3092\u5b9a\u7fa9\u3059\u308b\u5fc5\u8981\u304c\u3042\u308a\u307e\u3057\u305f\u3002\u305d\u3053\u3067\u3001PFP Descriptors\u3092\u7528\u3044\u308b\u3053\u3068\u3067\u3001\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u306e\u5404\u6642\u70b9\u306b\u304a\u3051\u308b\u69cb\u9020\u3092\u30d9\u30af\u30c8\u30eb\u5316\u3057\u3001\u6b21\u5143\u524a\u6e1b\u3059\u308b\u3053\u3068\u304c\u53ef\u80fd\u306b\u306a\u308a\u307e\u3059\u3002\u3053\u308c\u306b\u3088\u308a\u3001\u69cb\u9020\u540c\u58eb\u306e\u985e\u4f3c\u6027\u3092\u5bb9\u6613\u306b\u628a\u63e1\u3067\u304d\u307e\u3059\u3002<\/p>\n\n\n\n<p><br>\u4e0b\u306e\u56f3\u306f\u3001L-\u30a2\u30e9\u30cb\u30eb-L-\u30a2\u30e9\u30cb\u30f3\u306e\u69cb\u9020\u6700\u9069\u5316\u8a08\u7b97\u306b\u304a\u3051\u308bTrajectory\u3092\u3001PFP Descriptors\u3092\u7528\u3044\u3066\u6b21\u5143\u524a\u6e1b\u3057\u305f\u7d50\u679c\u3067\u3059\u3002\u56f3\u3092\u898b\u308b\u3068\u3001\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u30a8\u30cd\u30eb\u30ae\u30fc\u304c\u8fd1\u3044\u69cb\u9020\u306f\u30d7\u30ed\u30c3\u30c8\u4e0a\u3067\u4e92\u3044\u306b\u8fd1\u304f\u306b\u914d\u7f6e\u3055\u308c\u3066\u304a\u308a\u3001\u69cb\u9020\u306e\u985e\u4f3c\u6027\u306b\u57fa\u3065\u3044\u3066\u9069\u5207\u306b\u53ef\u8996\u5316\u3067\u304d\u3066\u3044\u308b\u3053\u3068\u304c\u5206\u304b\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"800\" height=\"600\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2025\/11\/DR_plot.png\" alt=\"\" class=\"wp-image-5754\"\/><\/figure>\n\n\n\n<p>\u3053\u306e\u307b\u304b\u306b\u3082\u3001PFP Descriptors\u306f\u6a5f\u68b0\u5b66\u7fd2\u30e2\u30c7\u30eb\u306e\u89e3\u91c8\u306a\u3069\u69d8\u3005\u306a\u7528\u9014\u306b\u5fdc\u7528\u53ef\u80fd\u3067\u3059\u3002\u3054\u8208\u5473\u306e\u3042\u308b\u65b9\u306f\u3001\u304a\u6c17\u8efd\u306b\u304a\u554f\u3044\u5408\u308f\u305b\u304f\u3060\u3055\u3044\u3002<\/p>\n\n\n\n<p><\/p>\n","protected":false},"featured_media":5753,"template":"","meta":{"_acf_changed":false},"class_list":["post-5752","product","type-product","status-publish","has-post-thumbnail","hentry"],"acf":[],"_links":{"self":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/product\/5752","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/product"}],"about":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/types\/product"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/media\/5753"}],"wp:attachment":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/media?parent=5752"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}