Kwenzekeni
I-chemeurope.com ibika ukuthi i-Microsoft Research AI yemodeli ye-Skala yeSayensi isiyatholakala nge-ecosystem yesofthiwe ye-CP2K yomthombo ovulekile ngemva kokubambisana ne-Centre for Advanced Systems Understanding, noma i-CASUS. Umbiko uthi ukuhlanganiswa kuhloselwe ukulingisa okubandakanya amasistimu wamangqamuzana nokuthi abasebenzisi be-CP2K manje sebengakwazi ukuhlola imodeli kuwo wonke amakhemikhali, i-physics, isayensi yezinto zokwakha kanye nezinhlelo zokusebenza zobunjiniyela.
I-chemeurope.com ibika ukuthi i-Skala, imodeli ye-AI eyakhiwe yi-Microsoft Research AI for Science, manje isiyatholakala ngaphakathi kwe-CP2K software ecosystem. Ukutholakala kulandela ukusebenzisana okwaqala ekuqaleni kuka-2026 phakathi kwesigaba socwaningo se-Microsoft kanye nethimba le-CP2K e-CASUS, ingxenye ye-Helmholtz-Zentrum Dresden-Rossendorf. Ngokusho komthombo, umsebenzi ugxile ekuhlanganiseni i-Skala ku-CP2K ukuze umphakathi obanzi we-CP2K ukwazi ukuhlola ukusebenza kwayo kumakhemikhali, i-physics, isayensi yezinto zokwakha kanye nobunjiniyela. Umbiko uwumthombo walezi zimangalo; aziqinisekisiwe ngokuzimela lapha.
Umbiko uchaza i-Skala njengomsebenzi wokushintshanisa ofundiwe ngomshini wethiyori yokusebenza kwabantu, noma i-DFT. Ku-akhawunti ye-chemeurope.com, imodeli isebenzisa inethiwekhi ye-neural ukufunda ukuthi ukuminyana kwama-electron ezifundeni ezihlukene kuthintana kanjani, kunokwengeza enye ifomula yezibalo ezivamile emndenini wemisebenzi ye-DFT. Isitolo sithi lokhu kwenza i-Skala ibe ngomunye wemisebenzi yokuqala yokuxhumana esekwe ku-AI ukuthi itholakale ngale ndlela. I-athikili ayinikezi ukwakheka kwemodeli, isikali sedatha yokuqeqeshwa, imigomo yelayisense noma ukuqhathanisa okuphelele kobuchwepheshe nemisebenzi eqhudelanayo.
Ngokusho kwe-chemeurope.com, amaqembu ethule imiphumela yokuqala eshicilelwe maphakathi no-Agasti. I-athikili ithi abacwaningi babonise ukuthi le ndlela iyathembisa nokuthi ukuhlolwa kwe-CASUS kubonise ukuthuthuka okuphawulekayo ekunembeni kokulingisa kwecala elithile lokuhlola. Umbiko ucaphuna umcwaningi we-CASUS uFranz Pöschel echaza umphumela njengokunemba kokunemba kwalelo cala. I-athikili ayizihlonzi izimo zokuhlola ezigcwele endabeni yayo, ibike ukuthuthukiswa kwezinombolo, noma iqinisekise ukuthi umphumela uphindwe ngokuzimele.
I-chemeurope.com ithi ukuhlanganiswa kwe-Skala kuhlolwe kakhulu ngaphambi kokukhululwa. Isitolo sibika ukuthi i-Microsoft Research kanye ne-CASUS idale ukuhlolwa kokuhlanganisa okuhloselwe ukuhlola ukulunga kwezinombolo kanye nokuhlola ukuthi ingabe imodeli inikeza ukunemba okungaguquki kanye nesivinini kuzo zonke izinhlelo nezilungiselelo ezihlukene. Umbiko uphinde uthi izinguqulo zesikhathi esizayo kulindeleke ukuthi zisekele izinto eziqinile ngezikhathi ezithile, okuhlanganisa izinsimbi nama-semiconductors, kanye noketshezi. Lawo makhono esikhathi esizayo achazwa njengentuthuko ehleliwe, hhayi njengezici eziqinisekisiwe ukuthi zitholakala ekukhishweni kwamanje.
Imininingwane yomthombo: chemeurope.com ↗
Kungani kubalulekile
I-Skala ikhuluma ngebhodlela lekhompiyutha kuthiyori yokusebenza kokuminyana ngokusebenzisa inethiwekhi ye-neural ukuze ibonise indlela ukuminyana kwama-electron ezifundeni ezihlukene kuthonyana ngayo. Uma ukunemba okubikiwe nokusebenza kahle kubamba kuyo yonke imithwalo yemisebenzi ebanzi, ukuhlanganiswa kungenza ezinye izifaniso ezinembe kakhulu zisebenze kakhulu kubacwaningi abasebenza ngamasistimu amangqamuzana amakhulu.
Ukubaluleka okungokoqobo kuvela endimeni yomsebenzi wokushintshanisa-ukuxhumana ezibalweni ze-DFT. I-chemeurope.com ibika ukuthi i-DFT iphakathi kwezifaniso eziningi ze-quantum-mechanical, kodwa ukuthi ukusebenza okunembe kakhulu kungadinga ukubala okuningi kangangokuthi ngokuvamile kukhawulelwe kumasistimu anezinhlayiya ezimbalwa. Ukusebenza okusekelwe ku-AI okulondoloza ukunemba okuwusizo kuyilapho kunciphisa izimfuno zekhompiyutha kungase kwandise ububanzi bezinhlelo abacwaningi abangazifunda, nakuba umthombo ungabonisi ukuthi i-Skala ifinyelela lowo mphumela ngokubanzi.
Ukuhlanganiswa kwe-CP2K kubalulekile ngoba i-CP2K ichazwa yi-chemeurope.com njengenkundla yomthombo ovulekile esetshenziselwa izibalo ze-DFT kanye nokulingisa okuguquguqukayo kwamasistimu amakhulu esikhathini eside. Isitolo sithi i-CP2K ingakwazi ukulingisa ama-molecule, uketshezi, okuqinile nezinhlelo zebhayoloji, futhi ingaphatha amasistimu asukela ezinkulungwaneni kuya ezinkulungwaneni zama-athomu ngokusebenzisa ama-algorithms asebenza kahle kanye nokusebenzisa okufanayo ezakhiweni ezikhethekile. Ukwenza i-Skala itholakale ngaphakathi kwaleyo ndawo ekhona kungase kwehlise umgoqo wokusebenza wabacwaningi asebevele besebenzisa i-CP2K, kodwa i-athikili ayibali ukutholwa noma ukubonisa ukuthi bangaki abasebenzisi abangafinyelela imodeli namuhla.
Umthombo ubeka umsebenzi ekushintsheni okubanzi kukhompyutha yesayensi esizwa yi-AI. I-chemeurope.com ibika ukuthi i-CP2K isanda kwengeza izici zamamodeli asuselwa ku-AI asebenzisa idatha yokuqeqeshwa ekhiqizwe yi-CP2K ukubikezela amandla namangqamuzana amangqamuzana. Lawo mamodeli anganweba izikali zesikhathi nobude bokulingiswa, ngokuya nge-athikili. I-Skala ihlukile ngoba isetshenziswa njengengxenye yokubala kokushintshisana-ukuhlanganisa ngokwayo. Lowo mehluko wenza ukuhlanganiswa kuhambisane nendlela izibalo ze-quantum-mechanical zenziwa ngayo, kunokuba nje kucutshungulwe noma kuhlaziywe.
Inani elingaba khona esidlangalaleni aliqondile kodwa linenjongo: ukulingisa okungcono noma okungaka kakhulu kungasekela ucwaningo ngezinto zebhethri, ama-catalysts, ama-semiconductors, amaprotheni nezinye izinto eziyinkimbinkimbi. Lezi izinhlelo zokusebenza eziqanjwe i-chemeurope.com, hhayi imiphumela ebonisiwe esihlokweni. Umbiko awubonisi ibhethri elisha, i-catalyst, i-semiconductor noma umphumela wezokwelapha okhiqizwe nge-Skala. Futhi ayiqinisekisi ngokuzimele ukusebenza kwemodeli, ngakho-ke izindaba ezisheshayo ukutholakala kokuhlanganiswa nethuba lokuhlola okubanzi, hhayi impumelelo efakazelwe kuyo yonke imikhakha yesayensi.
I-Interactive Mechanism: Indlela Esebenza Ngayo Ngempela
Hlola ubuchwepheshe obuyisisekelo ngemuva kwalokhu kuthuthukiswa ngokuhlanganyela.
Which component of an AI application is the machine-learning model itself?
Ongakubuka ngokulandelayo
Imibuzo eyinhloko iwukuthi ingabe izinzuzo ezibikiwe zika-Skala zivamile yini ngale kokuhlolwa kokuqala kweqembu, ukuthi imiphumela yayo iqhathaniswa kanjani nemisebenzi emisiwe yokuxhumana, nokuthi isebenza kanjani ngokwethembeka kuwo wonke ama-molecule ahlukene, izilungiselelo nehadiwe. I-chemeurope.com iphinda ibike usekelo oluhleliwe lwezinto eziqinile noketshezi ngezikhathi ezithile, kodwa ayinikezi idethi yokulethwa noma amabhentshimakhi azimele alawo makhono.
Isinyathelo esilandelayo esibaluleke kakhulu ukuhlola okuzimele. I-chemeurope.com ibika ukuthi ukusebenzisana kokuqala kukhiqize umphumela omuhle wecala elithile lokuhlola, kodwa i-athikili ayinikezi ulwazi olwanele ukuze kunqunywe ukuthi lelo cala limele kangakanani. Abacwaningi bazodinga ukuqhathanisa i-Skala nokusebenza okusungulwe kokuhwebelana-okuhlobene kuwo wonke ama-molecule ahlukahlukene, amajiyometri, izinto zokwakha nezimo zokulingisa. Umthombo awusho ukuthi lokho kuhlola kwangaphandle sekuqalile yini noma imiphi imikhawulo yokusebenza amaqembu ayibheka njengeyamukelekayo.
Ukukhiqiza kabusha nokuthembeka kwezinombolo nakho kuzobaluleka. Isitolo sithi I-CASUS kanye ne-Microsoft Ucwaningo luklame izivivinyo zokuhlanganisa ukuze uthole imiphumela elungile ngokwezinombolo kanye nokuvumelana kuzo zonke izinhlelo nezilungiselelo. Lobo ubufakazi obuwusizo bomzamo wokuqinisekisa, kodwa akufani nokuqinisekisa okuzimele. Okungaziwa kufaka phakathi ububanzi be-test suite, amamodi okuhluleka ewahlanganisayo, ukuthi imiphumela ishintsha kanjani ngosayizi wesistimu, nokuthi ukunemba noma isivinini sihluka kakhulu ngezingxenyekazi zekhompuyutha noma ukusethwa kokulingisa.
Imininingwane yokutholakala ihlala ingaphelele. I-chemeurope.com ithi i-Skala iyatholakala ngaphakathi kwe-CP2K, kodwa i-athikili ayicacisi inguqulo ye-CP2K eqondile, inqubo yokufaka, imodeli yelayisense, izidingo zezingxenyekazi zekhompuyutha noma ukuthi bonke abasebenzisi be-CP2K bangakwazi yini ukufinyelela ekusebenziseni okufanayo. Leyo mininingwane izonquma ukuthi ukuhlanganiswa kuyasebenziseka yini kubacwaningi abazimele nokuthi umphakathi obanzi ungahlola, uguqule noma usabalalise kabusha ikhodi efanele kanye nezingxenye zemodeli.
Imephu yomgwaqo yesikhathi esizayo kufanele iphathwe ngokucophelela. Umbiko uthi i-Skala iyathuthukiswa futhi kulindeleke ukuthi isekele izinto eziqinile ngezikhathi ezithile njengezinsimbi nama-semiconductors, kanye noketshezi. Ayinikezi usuku lokukhishwa, ibhentshimakhi noma ukuthunyelwa okuqinisekisiwe kwalawo makhono. Ukubika okwengeziwe kufanele kubheke ukuphrinta kwangaphambili okuyisisekelo, imibhalo yokuqaliswa, ukukhiqizwa kabusha okuzimele kanye nemiphumela evela kubasebenzisi abangaphandle kwe-Microsoft Research kanye ne-CASUS ngaphambi kokuphatha izimangalo ezibanzi njengoba zimisiwe.