{"id":78305,"date":"2026-05-07T09:10:15","date_gmt":"2026-05-07T02:10:15","guid":{"rendered":"https:\/\/hbbgroup.net\/this-ai-reads-your-chemistry-instructions-and-finds-the-best-way-to-build-you-a-molecule\/"},"modified":"2026-05-07T10:05:55","modified_gmt":"2026-05-07T03:05:55","slug":"this-ai-reads-your-chemistry-instructions-and-finds-the-best-way-to-build-you-a-molecule","status":"publish","type":"post","link":"https:\/\/hbbgroup.net\/zh\/this-ai-reads-your-chemistry-instructions-and-finds-the-best-way-to-build-you-a-molecule\/","title":{"rendered":"AI n\u00e0y c\u00f3 th\u1ec3 \u0111\u1ecdc h\u01b0\u1edbng d\u1eabn h\u00f3a h\u1ecdc c\u1ee7a b\u1ea1n v\u00e0 t\u00ecm ra c\u00e1ch t\u1ed1i \u01b0u nh\u1ea5t \u0111\u1ec3 t\u1ea1o ra m\u1ed9t ph\u00e2n t\u1eed cho b\u1ea1n"},"content":{"rendered":"<div>\n<p><strong>T\u00f3m t\u1eaft nhanh<\/strong><\/p>\n<ul>\n<li>Synthegy, \u0111\u01b0\u1ee3c ph\u00e1t tri\u1ec3n t\u1ea1i EPFL, s\u1eed d\u1ee5ng c\u00e1c m\u00f4 h\u00ecnh ng\u00f4n ng\u1eef l\u1edbn (LLM) \u0111\u1ec3 x\u1ebfp h\u1ea1ng c\u00e1c l\u1ed9 tr\u00ecnh t\u1ed5ng h\u1ee3p h\u00f3a h\u1ecdc d\u1ef1a tr\u00ean m\u1ee5c ti\u00eau do nh\u00e0 h\u00f3a h\u1ecdc \u0111\u1eb7t ra, v\u1edbi m\u1ee9c \u0111\u1ed9 tr\u00f9ng kh\u1edbp v\u1edbi \u0111\u00e1nh gi\u00e1 c\u1ee7a chuy\u00ean gia \u0111\u1ea1t 71,2%.<\/li>\n<li>Framework n\u00e0y \u0111\u00e3 \u0111\u01b0\u1ee3c ki\u1ec3m ch\u1ee9ng th\u00f4ng qua 368 l\u01b0\u1ee3t \u0111\u00e1nh gi\u00e1 t\u1eeb 36 nh\u00e0 h\u00f3a h\u1ecdc \u0111\u1ed9c l\u1eadp.<\/li>\n<li>C\u00e1c th\u1eed nghi\u1ec7m cho th\u1ea5y m\u1ee9c \u0111\u1ed9 \u0111\u1ed3ng thu\u1eadn c\u1ee7a AI \u0111\u1ea1t g\u1ea7n t\u01b0\u01a1ng \u0111\u01b0\u01a1ng v\u1edbi m\u1ee9c \u0111\u1ed3ng thu\u1eadn gi\u1eefa c\u00e1c chuy\u00ean gia v\u1edbi nhau.<\/li>\n<\/ul>\n<p>Thi\u1ebft k\u1ebf m\u1ed9t ph\u00e2n t\u1eed t\u1eeb \u0111\u1ea7u l\u00e0 m\u1ed9t trong nh\u1eefng b\u00e0i to\u00e1n kh\u00f3 nh\u1ea5t trong h\u00f3a h\u1ecdc. Kh\u00f4ng ch\u1ec9 l\u00e0 vi\u1ec7c bi\u1ebft c\u1ea7n li\u00ean k\u1ebft nh\u1eefng nguy\u00ean t\u1eed n\u00e0o v\u1edbi nhau \u2014 m\u00e0 c\u00f2n l\u00e0 bi\u1ebft \u0111\u00fang th\u1ee9 t\u1ef1 ph\u1ea3n \u1ee9ng, th\u1eddi \u0111i\u1ec3m c\u1ea7n b\u1ea3o v\u1ec7 c\u00e1c ph\u1ea7n nh\u1ea1y c\u1ea3m c\u1ee7a ph\u00e2n t\u1eed v\u00e0 c\u00e1ch tr\u00e1nh nh\u1eefng \u201cng\u00f5 c\u1ee5t\u201d c\u00f3 th\u1ec3 ph\u00e1 h\u1ecfng h\u00e0ng th\u00e1ng l\u00e0m vi\u1ec7c trong ph\u00f2ng th\u00ed nghi\u1ec7m.<\/p>\n<p>Theo truy\u1ec1n th\u1ed1ng, ki\u1ebfn th\u1ee9c n\u00e0y n\u1eb1m trong \u0111\u1ea7u c\u00e1c nh\u00e0 h\u00f3a h\u1ecdc gi\u00e0u kinh nghi\u1ec7m. Gi\u1edd \u0111\u00e2y, m\u1ed9t nh\u00f3m nghi\u00ean c\u1ee9u t\u1ea1i EPFL mu\u1ed1n \u0111\u01b0a n\u00f3 v\u00e0o m\u00f4 h\u00ecnh ng\u00f4n ng\u1eef.<\/p>\n<p>Nh\u00f3m nghi\u00ean c\u1ee9u do Philippe Schwaller d\u1eabn \u0111\u1ea7u \u0111\u00e3 c\u00f4ng b\u1ed1 m\u1ed9t b\u00e0i b\u00e1o tr\u00ean t\u1ea1p ch\u00ed Matter trong tu\u1ea7n n\u00e0y, m\u00f4 t\u1ea3 Synthegy \u2014 m\u1ed9t framework s\u1eed d\u1ee5ng c\u00e1c m\u00f4 h\u00ecnh ng\u00f4n ng\u1eef l\u1edbn nh\u01b0 \u201cb\u1ed9 m\u00e1y suy lu\u1eadn\u201d cho vi\u1ec7c l\u1eadp k\u1ebf ho\u1ea1ch t\u1ed5ng h\u1ee3p h\u00f3a h\u1ecdc.<\/p>\n<p>\u0110i\u1ec3m c\u1ed1t l\u00f5i nh\u01b0ng r\u1ea5t quan tr\u1ecdng n\u1eb1m \u1edf ch\u1ed7: thay v\u00ec y\u00eau c\u1ea7u AI t\u1ea1o ra c\u00e1c ph\u00e2n t\u1eed, nh\u00f3m nghi\u00ean c\u1ee9u s\u1eed d\u1ee5ng AI \u0111\u1ec3 \u0111\u00e1nh gi\u00e1 c\u00e1c l\u1ed9 tr\u00ecnh t\u1ed5ng h\u1ee3p m\u00e0 ph\u1ea7n m\u1ec1m truy\u1ec1n th\u1ed1ng \u0111\u00e3 t\u1ea1o s\u1eb5n.<\/p>\n<p>C\u00e1ch ho\u1ea1t \u0111\u1ed9ng nh\u01b0 sau: M\u1ed9t nh\u00e0 h\u00f3a h\u1ecdc nh\u1eadp m\u1ee5c ti\u00eau b\u1eb1ng ng\u00f4n ng\u1eef t\u1ef1 nhi\u00ean, v\u00ed d\u1ee5 nh\u01b0 \u201ch\u00ecnh th\u00e0nh v\u00f2ng pyrimidine \u1edf giai \u0111o\u1ea1n \u0111\u1ea7u.\u201d C\u00e1c ph\u1ea7n m\u1ec1m retrosynthesis hi\u1ec7n c\u00f3 \u2014 v\u1ed1n ho\u1ea1t \u0111\u1ed9ng b\u1eb1ng c\u00e1ch ph\u00e2n t\u00e1ch ph\u00e2n t\u1eed m\u1ee5c ti\u00eau th\u00e0nh c\u00e1c th\u00e0nh ph\u1ea7n \u0111\u01a1n gi\u1ea3n h\u01a1n \u2014 sau \u0111\u00f3 s\u1ebd t\u1ea1o ra h\u00e0ng ch\u1ee5c ho\u1eb7c h\u00e0ng tr\u0103m l\u1ed9 tr\u00ecnh t\u1ed5ng h\u1ee3p kh\u1ea3 thi.<\/p>\n<p>Synthegy s\u1ebd chuy\u1ec3n t\u1eebng l\u1ed9 tr\u00ecnh th\u00e0nh v\u0103n b\u1ea3n r\u1ed3i \u0111\u01b0a cho LLM, m\u00f4 h\u00ecnh n\u00e0y s\u1ebd ch\u1ea5m \u0111i\u1ec3m t\u1eebng l\u1ed9 tr\u00ecnh d\u1ef1a tr\u00ean m\u1ee9c \u0111\u1ed9 ph\u00f9 h\u1ee3p v\u1edbi y\u00eau c\u1ea7u c\u1ee7a nh\u00e0 h\u00f3a h\u1ecdc. Nh\u1eefng ph\u01b0\u01a1ng \u00e1n t\u1ed1t nh\u1ea5t s\u1ebd \u0111\u01b0\u1ee3c \u0111\u01b0a l\u00ean \u0111\u1ea7u danh s\u00e1ch, k\u00e8m theo gi\u1ea3i th\u00edch b\u1eb1ng v\u0103n b\u1ea3n v\u1ec1 l\u00fd do t\u1ea1i sao ch\u00fang \u0111\u01b0\u1ee3c ch\u1ecdn.<\/p>\n<\/div>\n<div>\n<figure><img fetchpriority=\"high\" decoding=\"async\" src=\"https:\/\/img.decrypt.co\/insecure\/rs:fit:3840:0:0:0\/plain\/https:\/\/cdn.decrypt.co\/wp-content\/uploads\/2026\/05\/Captura-de-pantalla-2026-05-06-a-las-16.33.33.png@webp\" alt=\"\" width=\"1068\" height=\"1140\" data-nimg=\"1\" \/><\/figure>\n<\/div>\n<p>\u201cKhi t\u1ea1o c\u00f4ng c\u1ee5 cho c\u00e1c nh\u00e0 h\u00f3a h\u1ecdc, giao di\u1ec7n ng\u01b0\u1eddi d\u00f9ng l\u00e0 y\u1ebfu t\u1ed1 r\u1ea5t quan tr\u1ecdng, trong khi c\u00e1c c\u00f4ng c\u1ee5 tr\u01b0\u1edbc \u0111\u00e2y ph\u1ee5 thu\u1ed9c qu\u00e1 nhi\u1ec1u v\u00e0o c\u00e1c b\u1ed9 l\u1ecdc v\u00e0 quy t\u1eafc ph\u1ee9c t\u1ea1p,\u201d Andres M. Bran, t\u00e1c gi\u1ea3 ch\u00ednh c\u1ee7a nghi\u00ean c\u1ee9u, cho bi\u1ebft trong m\u1ed9t tuy\u00ean b\u1ed1 t\u1eeb EPFL.<\/p>\n<p>H\u1ec7 th\u1ed1ng \u0111\u00e3 \u0111\u01b0\u1ee3c ki\u1ec3m ch\u1ee9ng th\u00f4ng qua m\u1ed9t nghi\u00ean c\u1ee9u m\u00f9 \u0111\u00f4i v\u1edbi s\u1ef1 tham gia c\u1ee7a 36 nh\u00e0 h\u00f3a h\u1ecdc \u0111\u1ed9c l\u1eadp, nh\u1eefng ng\u01b0\u1eddi \u0111\u00e3 \u0111\u00e1nh gi\u00e1 368 c\u1eb7p l\u1ed9 tr\u00ecnh t\u1ed5ng h\u1ee3p. C\u00e1c l\u1ef1a ch\u1ecdn c\u1ee7a h\u1ecd tr\u00f9ng kh\u1edbp v\u1edbi \u0111\u00e1nh gi\u00e1 c\u1ee7a Synthegy trong 71,2% tr\u01b0\u1eddng h\u1ee3p \u2014 m\u1ed9t t\u1ef7 l\u1ec7 g\u1ea7n t\u01b0\u01a1ng \u0111\u01b0\u01a1ng v\u1edbi m\u1ee9c \u0111\u1ed9 \u0111\u1ed3ng thu\u1eadn gi\u1eefa c\u00e1c chuy\u00ean gia h\u00f3a h\u1ecdc v\u1edbi nhau.<\/p>\n<p>C\u00e1c nh\u00e0 nghi\u00ean c\u1ee9u c\u1ea5p cao (gi\u00e1o s\u01b0 v\u00e0 nh\u00e0 khoa h\u1ecdc nghi\u00ean c\u1ee9u) c\u00f3 xu h\u01b0\u1edbng \u0111\u1ed3ng \u00fd v\u1edbi Synthegy nhi\u1ec1u h\u01a1n so v\u1edbi c\u00e1c nghi\u00ean c\u1ee9u sinh ti\u1ebfn s\u0129, cho th\u1ea5y h\u1ec7 th\u1ed1ng n\u00e0y \u0111ang n\u1eafm b\u1eaft \u0111\u01b0\u1ee3c nh\u1eefng tr\u1ef1c gi\u00e1c chi\u1ebfn l\u01b0\u1ee3c t\u01b0\u01a1ng t\u1ef1 nh\u01b0 kinh nghi\u1ec7m th\u1ef1c t\u1ebf c\u1ee7a c\u00e1c chuy\u00ean gia.<\/p>\n<p>Nh\u00f3m nghi\u00ean c\u1ee9u \u0111\u00e3 th\u1eed nghi\u1ec7m nhi\u1ec1u m\u00f4 h\u00ecnh AI kh\u00e1c nhau, bao g\u1ed3m GPT-4o, Claude v\u00e0 DeepSeek-R1. AI \u0111\u00e3 \u0111\u01b0\u1ee3c \u1ee9ng d\u1ee5ng trong kh\u00e1m ph\u00e1 thu\u1ed1c trong nhi\u1ec1u n\u0103m qua, nh\u01b0ng ph\u1ea7n l\u1edbn c\u00e1c ph\u01b0\u01a1ng ph\u00e1p tr\u01b0\u1edbc \u0111\u00e2y t\u1eadp trung v\u00e0o c\u00e1c m\u00f4 h\u00ecnh \u0111\u01b0\u1ee3c hu\u1ea5n luy\u1ec7n chuy\u00ean bi\u1ec7t cho t\u1eebng t\u00e1c v\u1ee5 c\u1ee5 th\u1ec3.<\/p>\n<p>Synthegy \u0111\u01b0\u1ee3c thi\u1ebft k\u1ebf theo h\u01b0\u1edbng m\u00f4-\u0111un, ngh\u0129a l\u00e0 c\u00f3 th\u1ec3 k\u1ebft n\u1ed1i v\u1edbi b\u1ea5t k\u1ef3 c\u00f4ng c\u1ee5 retrosynthesis n\u00e0o \u1edf backend v\u00e0 b\u1ea5t k\u1ef3 LLM \u0111\u1ee7 n\u0103ng l\u1ef1c n\u00e0o \u1edf ph\u00eda suy lu\u1eadn. Gemini 2.5 Pro \u0111\u1ea1t \u0111i\u1ec3m cao nh\u1ea5t trong b\u00e0i benchmark, trong khi DeepSeek-R1 n\u1ed5i l\u00ean nh\u01b0 m\u1ed9t l\u1ef1a ch\u1ecdn m\u00e3 ngu\u1ed3n m\u1edf m\u1ea1nh m\u1ebd c\u00f3 th\u1ec3 ch\u1ea1y c\u1ee5c b\u1ed9.<\/p>\n<p>Framework n\u00e0y c\u0169ng gi\u1ea3i quy\u1ebft m\u1ed9t v\u1ea5n \u0111\u1ec1 th\u1ee9 hai: di\u1ec5n gi\u1ea3i c\u01a1 ch\u1ebf ph\u1ea3n \u1ee9ng h\u00f3a h\u1ecdc. \u0110\u00e2y l\u00e0 c\u00e2u h\u1ecfi v\u1ec1 l\u00fd do t\u1ea1i sao m\u1ed9t ph\u1ea3n \u1ee9ng h\u00f3a h\u1ecdc x\u1ea3y ra \u2014 c\u00e1c electron di chuy\u1ec3n nh\u01b0 th\u1ebf n\u00e0o \u1edf t\u1eebng b\u01b0\u1edbc. Synthegy chia ph\u1ea3n \u1ee9ng th\u00e0nh c\u00e1c chuy\u1ec3n \u0111\u1ed9ng c\u01a1 b\u1ea3n r\u1ed3i \u0111\u1ec3 LLM \u0111\u00e1nh gi\u00e1 m\u1ee9c \u0111\u1ed9 h\u1ee3p l\u00fd v\u1ec1 m\u1eb7t h\u00f3a h\u1ecdc c\u1ee7a t\u1eebng b\u01b0\u1edbc ph\u1ea3n \u1ee9ng. V\u1edbi c\u00e1c ph\u1ea3n \u1ee9ng \u0111\u01a1n gi\u1ea3n nh\u01b0 ph\u1ea3n \u1ee9ng th\u1ebf nucleophin, nh\u1eefng m\u00f4 h\u00ecnh t\u1ed1t nh\u1ea5t \u0111\u1ea1t \u0111\u1ed9 ch\u00ednh x\u00e1c g\u1ea7n nh\u01b0 tuy\u1ec7t \u0111\u1ed1i.<\/p>\n<p>C\u00e1c tr\u01b0\u1eddng h\u1ee3p \u1ee9ng d\u1ee5ng ti\u1ec1m n\u0103ng c\u1ee7a c\u00f4ng ngh\u1ec7 n\u00e0y l\u00e0 r\u1ea5t r\u1ed9ng. Kh\u00e1m ph\u00e1 thu\u1ed1c l\u00e0 l\u0129nh v\u1ef1c d\u1ec5 th\u1ea5y nh\u1ea5t. AI \u0111\u00e3 cho th\u1ea5y nhi\u1ec1u ti\u1ec1m n\u0103ng trong vi\u1ec7c d\u1ef1 \u0111o\u00e1n k\u1ebft qu\u1ea3 \u0111i\u1ec1u tr\u1ecb ung th\u01b0, nh\u01b0ng c\u00e1ch ti\u1ebfp c\u1eadn t\u01b0\u01a1ng t\u1ef1 c\u0169ng c\u00f3 th\u1ec3 \u00e1p d\u1ee5ng \u1edf b\u1ea5t k\u1ef3 l\u0129nh v\u1ef1c n\u00e0o m\u00e0 c\u00e1c nh\u00e0 h\u00f3a h\u1ecdc c\u1ea7n thi\u1ebft k\u1ebf v\u1eadt li\u1ec7u m\u1edbi ho\u1eb7c t\u1ed1i \u01b0u h\u00f3a c\u00e1c ph\u1ea3n \u1ee9ng c\u00f4ng nghi\u1ec7p.<\/p>\n<p>M\u1ed9t chi ti\u1ebft th\u1ef1c t\u1ebf \u0111\u00e1ng ch\u00fa \u00fd: vi\u1ec7c \u0111\u00e1nh gi\u00e1 60 l\u1ed9 tr\u00ecnh t\u1ed5ng h\u1ee3p b\u1eb1ng Synthegy m\u1ea5t kho\u1ea3ng 12 ph\u00fat v\u00e0 ti\u00eau t\u1ed1n kho\u1ea3ng 2\u20133 USD ph\u00ed API.<\/p>\n<div>\n<figure><img decoding=\"async\" src=\"https:\/\/img.decrypt.co\/insecure\/rs:fit:3840:0:0:0\/plain\/https:\/\/cdn.decrypt.co\/wp-content\/uploads\/2026\/05\/overview.png@webp\" alt=\"\" width=\"1678\" height=\"442\" data-nimg=\"1\" \/><\/figure>\n<\/div>\n<p>B\u00e0i nghi\u00ean c\u1ee9u c\u0169ng th\u1eeba nh\u1eadn nh\u1eefng h\u1ea1n ch\u1ebf hi\u1ec7n t\u1ea1i. C\u00e1c m\u00f4 h\u00ecnh LLM \u0111\u00f4i khi hi\u1ec3u sai chi\u1ec1u c\u1ee7a ph\u1ea3n \u1ee9ng trong ph\u1ea7n bi\u1ec3u di\u1ec5n b\u1eb1ng v\u0103n b\u1ea3n, d\u1eabn \u0111\u1ebfn \u0111\u00e1nh gi\u00e1 sai v\u1ec1 t\u00ednh kh\u1ea3 thi. Nh\u1eefng m\u00f4 h\u00ecnh nh\u1ecf h\u01a1n c\u00f3 hi\u1ec7u su\u1ea5t kh\u00f4ng t\u1ed1t h\u01a1n vi\u1ec7c \u0111o\u00e1n ng\u1eabu nhi\u00ean. Ngo\u00e0i ra, c\u00e1c l\u1ed9 tr\u00ecnh t\u1ed5ng h\u1ee3p d\u00e0i h\u01a1n 20 b\u01b0\u1edbc c\u0169ng kh\u00f3 \u0111\u01b0\u1ee3c theo d\u00f5i m\u1ed9t c\u00e1ch nh\u1ea5t qu\u00e1n.<\/p>\n<p>M\u00e3 ngu\u1ed3n v\u00e0 b\u1ed9 benchmark hi\u1ec7n \u0111\u00e3 \u0111\u01b0\u1ee3c c\u00f4ng khai t\u1ea1i <a href=\"https:\/\/github.com\/schwallergroup\/steer?utm_source=chatgpt.com\">github.com\/schwallergroup\/steer<\/a>.<\/p>\n<h4><strong>B\u1ea3n tin Daily Debrief<\/strong><\/h4>\n<p>B\u1eaft \u0111\u1ea7u m\u1ed7i ng\u00e0y v\u1edbi nh\u1eefng tin t\u1ee9c n\u1ed5i b\u1eadt nh\u1ea5t hi\u1ec7n t\u1ea1i, c\u00f9ng c\u00e1c b\u00e0i vi\u1ebft chuy\u00ean s\u00e2u, podcast, video v\u00e0 nhi\u1ec1u n\u1ed9i dung kh\u00e1c.<\/p>","protected":false},"excerpt":{"rendered":"<p>T\u00f3m t\u1eaft nhanh Synthegy, \u0111\u01b0\u1ee3c ph\u00e1t tri\u1ec3n t\u1ea1i EPFL, s\u1eed d\u1ee5ng c\u00e1c m\u00f4 h\u00ecnh ng\u00f4n ng\u1eef l\u1edbn (LLM) \u0111\u1ec3 x\u1ebfp [&hellip;]<\/p>","protected":false},"author":5,"featured_media":78307,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"_acf_changed":false,"footnotes":""},"categories":[220],"tags":[],"class_list":["post-78305","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-tien-dien-tu"],"acf":[],"_links":{"self":[{"href":"https:\/\/hbbgroup.net\/zh\/wp-json\/wp\/v2\/posts\/78305","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/hbbgroup.net\/zh\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/hbbgroup.net\/zh\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/hbbgroup.net\/zh\/wp-json\/wp\/v2\/users\/5"}],"replies":[{"embeddable":true,"href":"https:\/\/hbbgroup.net\/zh\/wp-json\/wp\/v2\/comments?post=78305"}],"version-history":[{"count":2,"href":"https:\/\/hbbgroup.net\/zh\/wp-json\/wp\/v2\/posts\/78305\/revisions"}],"predecessor-version":[{"id":78529,"href":"https:\/\/hbbgroup.net\/zh\/wp-json\/wp\/v2\/posts\/78305\/revisions\/78529"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/hbbgroup.net\/zh\/wp-json\/wp\/v2\/media\/78307"}],"wp:attachment":[{"href":"https:\/\/hbbgroup.net\/zh\/wp-json\/wp\/v2\/media?parent=78305"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/hbbgroup.net\/zh\/wp-json\/wp\/v2\/categories?post=78305"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/hbbgroup.net\/zh\/wp-json\/wp\/v2\/tags?post=78305"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}