Chii chaitika
chemeurope.com inoshuma kuti Microsoft Research AI yeScience's Skala modhi yave kuwanikwa kuburikidza neyakavhurika-source CP2K software ecosystem mushure mekubatana neCentre for Advanced Systems Understanding, kana CASUS. Chirevo chinoti kubatanidzwa kwacho kunoitirwa kufananidzira kunosanganisira masisitimu emamorekuru uye kuti vashandisi veCP2K vanogona ikozvino kuyedza modhi mu chemistry, fizikisi, zvinhu sainzi uye engineering maapplication.
chemeurope.com inoshuma kuti Skala, muenzaniso weAI wakagadzirwa neMicrosoft Research AI yeSainzi, yave kuwanikwa mukati meCP2K software ecosystem. Iko kuwanikwa kunotevera kubatana kwakatanga mukutanga kwa2026 pakati peMicrosoft's tsvagiridzo yechikamu neCP2K timu kuCASUS, chikamu cheHelmholtz-Zentrum Dresden-Rossendorf. Sekureva kwechibudisiro, basa rakanangana nekubatanidza Skala muCP2K kuitira kuti nharaunda yeCP2K yakafararisa ione kubatsira kwayo mukemistry, fizikisi, sainzi yemidziyo uye engineering. Mharidzo iyi ndiyo inobva kune zvichemo izvi; havana kuzvimiririra kusimbiswa pano.
Chirevo chinotsanangura Skala semuchina-wakadzidza shanduko-yekubatanidza inoshanda kune density functional theory, kana DFT. Muakaunti yechemeurope.com, modhi inoshandisa kudzidza mabatiro emagetsi emumatunhu akasiyana anochinjana, pane kuwedzera imwe yakajairwa fomula yemasvomhu kumhuri yezvinoshanda zveDFT. Iyo yekubuda inoti izvi zvinoita kuti Skala ive imwe yekutanga AI-based exchange-correlation functionals kuti ivepo nenzira iyi. Chinyorwa chacho hachipi mavakirwo emuenzaniso, kudzidzira-dhata chiyero, mazwi erezinesi kana kuenzanisa kwakakwana kwehunyanzvi nemabasa anokwikwidza.
Sekureva kwechemeurope.com, zvikwata zvakaratidza mhedzisiro yekutanga mune preprint yakaburitswa pakati paNyamavhuvhu. Chinyorwa ichi chinoti vaongorori vakaratidza kuti nzira iyi yaivimbisa uye kuti bvunzo yeCASUS yakaratidza kuvandudzwa kunooneka mukuenzanisira kwechokwadi chebvunzo. Chirevo chinotora muongorori weCASUS Franz Pöschel achitsanangura mhedzisiro yacho sekusvetuka mukurongeka kwenyaya iyoyo. Chinyorwa hachiratidze mamiriro ebvunzo akazara murondedzero yacho, taura kuvandudzwa kwenhamba, kana kuratidza kuti mhedzisiro yakadzokororwa yakazvimiririra.
chemeurope.com inoti kubatanidzwa kweSkala kwakaedzwa zvakanyanya kusati kwaburitswa. Chinoburitsa chinoshuma kuti Microsoft Tsvagiridzo uye CASUS yakagadzira bvunzo dzekubatanidza dzakanangana kutarisa kurongeka kwenhamba uye kuona kana modhi ichipa huchokwadi uye nekumhanya pazvirongwa zvakasiyana uye marongero. Chirevo ichi chinotiwo mavhezheni emangwana anotarisirwa kutsigira nguva nenguva, zvinosanganisira simbi uye semiconductors, pamwe nezvinwiwa. Izvo zvikwanisiro zveramangwana zvinotsanangurwa sekuvandudzwa kwakarongwa, kwete sezvimiro zvakasimbiswa kuti zviripo mukuburitswa kwazvino.
Kwakabva mashoko: chemeurope.com ↗
Nei zvichikosha
Skala inotaura nezve computational bottleneck mu density functional theory nekushandisa kuenzanisira kuti maelectron densities mumatunhu akasiyana anopesvedzerana sei. Kana iyo yakashumwa huroyi uye nehunyanzvi hunobata mukati memabasa akawanda, kubatanidzwa kunogona kuita mamwe emhando yepamusoro-chaiyo inonyanyo shanda kune vanoongorora vanoshanda nemahombe mamorekuru masisitimu.
Kukosha kunoshanda kunobva kune basa rekuchinjana-kuwirirana kushanda muDFT kuverenga. chemeurope.com inoshuma kuti DFT iri pakati pemazhinji quantum-mechanicha simulations, asi iyo yakanyanya kunyatso shanda inogona kuda computation yakawanda zvekuti inongogumira kumasystem ane mashoma mashoma. Iyo AI-yakavakirwa basa inochengetedza kurongeka kunobatsira uku ichidzikisa zvikumbiro zvemakomputa inogona kuwedzera huwandu hwehurongwa hwevanotsvagisa vanogona kudzidza, kunyangwe kwacho kusingaratidze kuti Skala inowana icho mhedzisiro zvakanyanya.
Iyo CP2K yekubatanidza ine basa nekuti CP2K inotsanangurwa nechemeurope.com seyakavhurika-sosi chikuva chinoshandiswa kuverengera DFT uye inosimba simulation yemasisitimu makuru kwenguva refu. Iyo yekuburitsa inoti CP2K inogona kutevedzera mamorekuru, zvinwiwa, solids uye biological masisitimu, uye inogona kubata masisitimu kubva kuzviuru kusvika kumakumi ezviuru emaatomu kuburikidza neanoshanda algorithms uye parallel kuuraya pazvivakwa zvehunyanzvi. Kuita kuti Skala iwanikwe mukati meiyo nharaunda iripo inogona kudzikisa chipingamupinyi chekushanda kune vaongorori vanotoshandisa CP2K, asi chinyorwa hachiverengere kugamuchirwa kana kuratidza kuti vangani vashandisi vanogona kuwana modhi nhasi.
Iyo sosi inoisa basa mukuchinja kwakakura kuenda kuAI-yakabatsirwa sainzi komputa. chemeurope.com inoshuma kuti CP2K ichangobva kuwedzera maficha eAI-based modhi anoshandisa CP2K-yakagadzirwa dhata rekudzidzisa kufanotaura simba remamorekuru nemasimba. Iwo mamodheru anogona kuwedzera nguva uye kureba zviyero zvekufananidza, maererano nechinyorwa. Skala yakasiyana pakuti inoshandiswa sechikamu chekuchinjana-correlation calculation pachayo. Musiyano iwoyo unoita kuti kusanganisa kuve kwakakodzera kune maverengero e-quantum-mechanical calculations anoitwa, pane kungoita post-processing kana kuongorora.
Kukosha kweruzhinji kunowanikwa hakuna kunanga asi kunoreva: zvirinani kana zvakanyanya scalable simulations zvinogona kutsigira kutsvagisa mumidziyo yebhatiri, catalysts, semiconductors, mapuroteni uye zvimwe zvakaoma zvinhu. Aya maapplication akatumidzwa nechemeurope.com, asina kuratidzwa mhedzisiro muchinyorwa. Chirevo hachiratidzi bhatiri nyowani, catalyst, semiconductor kana mhedzisiro yekurapa yakagadzirwa neSkala. Izvo zvakare hazviratidze zvakazvimirira mashandiro emuenzaniso, saka nhau dziripopo kuwanikwa kwekubatanidzwa uye mukana wekuyedza kwakakura, kwete budiriro inopupurirwa munzvimbo dzese dzesainzi.
Interactive Mechanism: Iyo Inonyatsoshanda
Ongorora ari pasi tekinoroji kuseri kwekusimudzira uku uchipindirana.
Which component of an AI application is the machine-learning model itself?
Zvekutarisa zvinotevera
Mibvunzo mikuru ndeyekuti Skala yakashumwa mabhenefiti anowanda kupfuura ekutanga bvunzo kesi yezvikwata, kuti mhedzisiro yacho inofananidzwa sei neyakagadzikiswa-yekubatanidza-yekuita basa, uye nekuvimbika kwainoita mumamorekuru akasiyana, marongero uye Hardware. chemeurope.com zvakare inoshuma tsigiro yakarongwa yenguva nenguva yakaoma uye zvinwiwa, asi haipe zuva rekutumira kana mabhenji akazvimirira ezvaanogona.
Chinonyanya kukosha chinotevera ongororo yakazvimirira. chemeurope.com inoshuma kuti kubatana kwekutanga kwakaburitsa mhedzisiro yeimwe bvunzo kesi, asi chinyorwa hachipi ruzivo rwakakwana kuti uone kuti nyaya iyi inomiririra sei. Vatsvaguri vanozoda kuenzanisa Skala neyakagadzikiswa-yekubatanidza-yekubatanidza inoshanda kune akasiyana mamorekuru, geometries, zviwanikwa uye simulation mamiriro. Kwakabva hakutauri kuti ongororo dzekunze dzakatanga here kana kuti ndezvipi zvikumbaridzo zvinoonekwa nezvikwata zvinotenderwa.
Reproducibility uye kuvimbika kwenhamba kuchave nebasa. Chinobuda chinoti CASUS uye Microsoft Tsvagiridzo yakagadzira bvunzo dzekubatanidza kune nhamba dzakaringana mhinduro uye kuenderana kune muzvirongwa nezvirongwa. Ndihwo humbowo hunobatsira hwekuyedza kuyedza, asi hazvina kufanana nekusimbisa kwakazvimirira. Zvisingazivikanwe zvinosanganisira kuwanda kweye test suite, mamodhi ekukundikana ainovhara, maitiro emhedzisiro anochinja nehukuru hwehurongwa, uye kuti chokwadi kana kumhanya kunosiyana zvakanyanya nehardware kana simulation setup.
Zvekuwanikwa zvinoramba zvisina kukwana. chemeurope.com inoti Skala inowanikwa mukati meCP2K, asi chinyorwa hachitsanangure iyo chaiyo CP2K vhezheni, yekumisikidza maitiro, rezinesi remodeli, zvinodiwa zvehardware kana kuti vese vashandisi veCP2K vanogona kuwana zvakafanana kuita. Iwo mameseji ndiwo achaona kana kubatanidzwa kuchishandiswa kune vaongorori vakazvimiririra uye kana nharaunda yakakura inogona kuongorora, kugadzirisa kana kugovera kodhi yakakodzera uye zvikamu zvemuenzaniso.
Iyo nzira yeramangwana inofanirwa kubatwa nekuchenjerera. Gwaro iri rinoti Skala iri kuvandudzwa uye inotarisirwa kutsigira zvinhu zvakaita sesimbi nemasemiconductors, pamwe chete nezvinwiwa. Iyo haipe zuva rekuburitsa, bhenji kana yakasimbiswa kutumirwa kune izvo kugona. Kumwe kuzivisa kunofanirwa kutsvaga kudhindwa kwekutanga, zvinyorwa zvekushandisa, kudhirowa kwakazvimirira uye mhedzisiro kubva kune vashandisi kunze kweMicrosoft Tsvagiridzo uye CASUS isati yabata zvirevo zvakakura sekusimbiswa.