I-AI ekutholakaleni kwezinto
I-AI ibikezela ukuthi yiziphi izinto ezintsha ezingase zibe khona, zizinze, futhi zibe nezakhiwo eziwusizo, ezinciphisa kakhulu ukusesha ngesikhala esiseduze esingapheli sezinhlanganisela ezingaba khona.
Uhlolojikelele
It matters for batteries, solar cells, superconductors, and catalysts where finding the right material can take decades.
I-Deep Dive
Ngokwesiko, ukuthola into entsha kusho ukuhlanganiswa kokuhlola namaphutha okungasheshi noma ukulingisa okubizayo kwe-quantum-mechanical. I-AI isheshisa iziphetho zombili. Amanethiwekhi e-Graph neural amelela ikristalu njengama-athomu (ama-node) namabhondi (amaphethelo) futhi afunde ukubikezela izakhiwo ezifana namandla okwakheka, igebe lebhendi, noma ukuhanjiswa ngama-millisecond kunamahora wethiyori yokusebenza kokuminyana. Amamodeli akhiqizayo aphakamisa izakhiwo zekhandidethi ezintsha ngokuphelele, futhi i-AI ihlola izigidi zazo ukuze imake ezimbalwa okufanele zenziwe elebhu. Ngo-2023 i-GNoME ye-DeepMind yabika amakhulu ezinkulungwane zamakristalu azinzile ayebikezelwe, kanye ne-Microsoft's MatterGen yabonisa izakhiwo ezikhiqizayo ezimiswe ezimpahleni ezifunwayo. Lawa mamodeli akhula ngokuphakela amalebhu azishayelayo, lapho amarobhothi ahlanganisa futhi avivinye amakhandidethi aphezulu ngokuzenzakalelayo.
I-Technical Insight
Amamodeli we-crystal-property afana namanethiwekhi egrafu ahlonipha ama-symmetries e-physics: awaguquki ekuhumusheni, ekujikelezeni, noma ekulebeni kabusha ama-athomu, okwenza izibikezelo zihambisane ngokomzimba futhi zisebenzise idatha. Ipayipi elivamile lisebenzisa i-neural surrogate esheshayo ukuze lilinganise izigidi zamakhandidethi, bese liqinisekisa okungcono kakhulu ngethiyori yokusebenza kokuminyana, futhi ekugcineni lihlanganise abambalwa. Le faneli ishintsha ukusesha okungalawuleki kube uhlu olufushane olubambekayo kuyilapho igcina ukuhlola okuqinile kwe-physics ekugcineni.
I-Strategic Impact
Yakha ukukhetha
Idizayini yezinga lohlelo lokusebenza inquma ukuthi i-AI iyathuthukisa yini imiphumela yangempela.
Ithimba kanye nokusebenza komsebenzi
Ukuhlanganiswa okuhle kokuhamba komsebenzi kudala izinzuzo zokukhiqiza abasebenzisi abangazethemba.
Ingozi nokuphepha
Amacala okusetshenziswa ahlelwe kahle anciphisa ukukhathala okushintshile kanye nengozi yokuqaliswa.
Ikusasa le-AI ekutholakaleni kwezinto ezibonakalayo
Umngcele uvala iluphu: idizayini ekhiqizayo ephakamisa izinto eziqondiwe, i-AI ihlela umzila wokuhlanganisa, kanye nokwenza amalebhu erobhothi azimele futhi kukalwe ngemiphumela ebuyela kumamodeli. Lindela ukuphathwa okungcono kokwenziwa kwe-synthesizability, hhayi nje ukuzinza kwe-thermodynamic, kanye nokukhula kwamandla e-interatomic afundiwe ngomshini asebenzisa ukulingisa kwamangqamuzana eduze nokunemba kwe-quantum kodwa isivinini esikhulu kakhulu, esivula ukuhlolwa okude nokukhudlwana.
Ukuqaliswa Komhlaba Wangempela
I-GNoME ye-DeepMind ibikezela amakhulu ezinkulungwane zezinhlaka zekristalu ezinzile kanye nokwandisa imininingwane yolwazi yezinto ezaziwayo
Amandla e-interatomic afundwe ngomshini asebenza ngokushesha, eduze ne-DFT-ukunemba kwe-DFT yamangqamuzana nama-electrolyte
Amamodeli akhiqizayo afana ne-MatterGen ehlongoza amakristalu aqondiswe kugebe lebhendi elifunekayo noma impahla kazibuthe
Amalebhu azishayelayo (isb., i-A-Lab) lapho i-AI ikhetha amakhandidethi namarobhothi adidiyelwe futhi awaveze ngokuzenzakalelayo
Izingozi & Guardrails
Ukuzenzakalela inqubo ephukile kungakhulisa izinkinga ezikhona.
Amaqembu angase azenze ngokuzenzakalelayo futhi asuse ukwahlulela komuntu okudingekayo.
Ikhwalithi ingakhukhuleka uma okuphumayo kungahlolwa ngokuqhubekayo.
Ukuqalisa Umhlahlandlela
Imephu yokuhamba komsebenzi kwamanje futhi uhlonze isinyathelo sokungqubuzana okuphezulu kakhulu.
Chaza izindawo zokuhlola abantu ngaphambi kokuzenzakalela okugcwele.
Qeqesha abasebenzisi ngokwaziswa, izindlela zokukhuphuka, namazinga ekhwalithi.
Landelela imiphumela yezinga lomsebenzi ukuze uqinisekise inani eliqhubekayo.
Qhubeka Uhlole
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Umhlahlandlela olandelayo
I-Isomorphic Labs Drug Discovery
Imibuzo evame ukubuzwa
What is AI in Materials Discovery?
I-AI ibikezela ukuthi yiziphi izinto ezintsha ezingase zibe khona, zizinze, futhi zibe nezakhiwo eziwusizo, ezinciphisa kakhulu ukusesha ngesikhala esiseduze esingapheli sezinhlanganisela ezingaba khona. Ibalulekile kumabhethri, amaseli elanga, ama-superconductors, nama-catalysts lapho ukuthola izinto ezifanele kungathatha amashumi eminyaka.
Ingabe inethiwekhi ye-neural yegrafu ivame ukumela ikristalu?
Amakristalu angamagrafu ngokwemvelo: ama-athomu angama-node futhi amabhondi e-interatomic ayimiphetho, avumela ama-GNN afunde ubudlelwano besakhiwo nesakhiwo.
Isiphi isibalo se-slow physics i-AI surrogates evame ukusishintsha ukuze sihlolwe ngokushesha?
I-DFT inembile kodwa iyabiza; ama-neural surrogates alinganisela ukubikezela kwempahla yawo ngama-millisecond ukuze ahlole amakhandidethi amaningi.
Ngabe i-DeepMind's GNoME yaba nesandla ngani ngo-2023?
I-GNoME yabikezela inani elikhulu lamakristalu amasha azinzile, enweba kakhulu imininingwane yolwazi lwezinto ezisetshenziswayo.
Kungani ukushintshashintsha kokushintshashintsha nokuhumusha kubalulekile kumamodeli wezinto zokwakha?
Izakhiwo zomzimba akufanele zishintshe uma uzungezisa, unyakaza, noma ulebula kabusha ama-athomu; ukwakha kulawa ma-symmetries kuthuthukisa ukunemba nokusebenza kahle kwedatha.
Iyini 'ilebhu yokuzishayela' ekutholweni kwezinto?
Amalebhu azimele avala iluphu: I-AI iphakamisa izinto zokwakha kanye nezinhlelo zamarobhothi ezizenza futhi ziphawule, ibuyisela imiphumela kumamodeli.