Chii chaitika
Vatsvagiri vakaunza ChemDIRT, bhenji rakagadzirirwa kuyedza kana mamodheru makuru emitauro anogona kufunga nguva dzose nezve chemistry kana izwi redambudziko kana nzira iyo ruzivo rwemakemikari inomiririrwa. Iro bepa rinoti rinoongorora kurongeka uye kuenderana mukusiyana kwakadzorwa mumirayiridzo uye kumiririrwa kwemamorekuru, zvichitora sere chemistry mabasa. Vanyori vayo vanoshuma kukurumidza kukurumidza kunzwa, kumiririra kutsamira uye kusaenzana kuita mumhuri dzebasa pakati peakasiyana akaseti akavhurika uye akavharika-sosi mamodheru.
ChemDIRT inomirira Diversified Instruction, Representation, uye Task . Vanyori vanoiratidza senzira yekuongorora yemakemikari-yakatarisana nemitauro mikuru, iyo kushandiswa kwayo mune zvesainzi kwakawedzera. Iyo sosi inoronga dambudziko sechidziviriro cheiyo iripo chemistry mabhenji: mazhinji anoongorora yakamanikana seti yemabasa uye vanoshandisa mashoma maitiro ekugadzirisa dambudziko kana kumiririra makemikari. Mukuona kwevanyori, izvo zvinogona kupa mufananidzo usina kukwana wekugona kwemuenzaniso kurangarira nguva dzose.
Chiyereso chinosiyanisa maviri ekuisa anogona kukanganisa mhinduro yemuenzaniso wemutauro: rairo inoshandiswa kuunza dambudziko uye chinomiririra chinoshandiswa kuratidza ruzivo rwemakemikari. Iyo abstract haitsanangure shanduko chaiyo yemazwi kana zvinomiririra zvinosanganisirwa. Inoti ChemDIRT inoyera zvese mashandiro uye kuenderana pasi pekuvhiringidza kwakadzorwa, pane kungovimba chete pane imwechete chibodzwa kubva kune imwe yakagadziriswa fomati.
Iro bepa rinoti ongororo yacho inotora zvikamu zvisere zvemakemikari mabasa uye inosanganisira akasiyana akavhurika uye akavharika-sosi maLLM. Nzvimbo yakapihwa haitauri mhuri dzebasa kana mamodheru, uye haipe manhamba edataset, manhamba echokwadi, zvibodzwa zvinoenderana kana zvibodzwa zvekutanga. Nokudaro inotsigira chirevo chokuti vatsvakurudzi vakaita ongororo yakawanda, yakasiyana-siyana, asi kwete kuenzanisa kwakadzama kwemaitiro ega ega.
Mhedzisiro yakashumwa inonangidzira kwete nhamba mune inowanika. Vanyori vanoti vakawana kunzwisiswa kukuru kune kukurudzira, kutsamira pakumiririrwa kwemamorekuru uye kusaita basa kumhuri dzebasa. Mune mazwi anoshanda, iyo abstract inotaura kuti mhedzisiro yemodhi pane imwe chemistry bhenji mafomati haifanirwe kungobatwa sehumbowo hwekugadzikana kwemakemikari kufunga kune mamwe mafomati. Sosi yacho hairatidze kuti nei mamwe mamodheru aive nehanya kana kuti chero system yaigara ichipfuura mamwe.
Nei zvichikosha
Chemistry mabhenji anoshandisa imwe yakamisikidzwa fomati anogona kuita kuti modhi iratidzike inokwanisa kupfuura zvauri mukushandisa. ChemDIRT mupiro wepakati, maererano nekwakabva, ndeyekuyera kusimba pasi pemisiyano iyo chemistry system ingasangana nayo kunze kweimwe yakamisikidzwa bvunzo. Izvo zvinogona kupa vaongorori nevashandisi hwaro huri nani hwekutonga kuti chemistry LLMs inoburitsa yakagadzikana mibairo kana kuti inotsamira zvakanyanya pamazwi uye yekuisa fomati.
Chinonyanya kukosha ndeye methodological. Kemikari LLM inogona kupindura nemazvo kana dambudziko rikaiswa mune imwe yakajairika fomu uchigadzira mhinduro yakasiyana kana isiriyo mushure mekuchinja kwemazwi kana shanduko yekuti mamorekuru anovharirwa sei. Kana hunhu ihwohwo husina kuyerwa, bhenji inogona kupa mubairo kujairana kwemafomati zvakanyanya sekuchinjika kemikari kufunga. Dhizaini yeChemDIRT yakanangana neiyo gap nekubata kuwirirana sechinhu chekuongorora pamwe chete nekurongeka.
Izvi zvakakosha kune vanoongorora vachienzanisa masisitimu. Chiyero chimwe chete chebhenji chinogona kuvanza kusaenzana kugona: modhi inogona kuita zvakanaka pane mamwe chemistry mabasa uye zvisizvo pane mamwe, kana kuita zvakasimba chete kune zvakati zvinomiririra. Chirevo chekwakabva kwekuita zvisina kuenzana mumhuri dzebasa rinoratidza kuti zvibodzwa zvakaunganidzwa zvinofanirwa kududzirwa zvine hungwaru. Muedzo wakasiyana-siyana unogona kubatsira vagadziri vemodhi kuti vaone panodiwa imwe dzidziso, mabatiro anomiririra kana chengetedzo, kunyangwe chirevo chisingaratidzi kuti ndedzipi mapindiro angagadzirisa kusasimba kuri kucherechedzwa.
Nyaya iyi inewo basa kune vanhu vanofunga nezveAI-yakabatsirwa basa resainzi. Chemistry modhi inogona kushandiswa kuronga ruzivo, kupindura mibvunzo yehunyanzvi kana kutsigira sarudzo dzekutsvagisa, asi sosi hariratidze kuti ChemDIRT mashandiro anofanotaura kubudirira murabhoritari kana nharaunda yekugadzira. Kusimba kune kukanganisa humbowo hunobatsira pamusoro pemhando yekuongorora; hausi woga humbowo hwekuti modhi yakachengeteka kusarudzo dzesainzi dzisina kutariswa.
Kune yakakura AI ndima, bepa rinoratidza kuti nei domain-chaiyo ongororo isingagone kudzikiswa kusvika kune yakajairika mutauro-modhi yezvibodzwa. Chemistry inosanganisira inomiririra yakasarudzika uye mhando dzebasa dzinogona kufumura nzira dzekutadza dzakavanzwa neyakajairwa mibvunzo-mhinduro bvunzo. Iyo sosi inotsigira yakamanikana mhedziso yekuti ChemDIRT inopa yakawedzera kusiyanisa nzira yekuongorora chemistry-LLM maitiro. Izvo hazviratidze kuti bhenji ndeyechokwadi kana kuti zvayakawana zvinoshanda kune yega sainzi domain.
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
Iro bepa ndeye arXiv preprint, uye sosi rakapihwa rinongori kufungidzira. Izvo hazviratidze mamodheru akaongororwa, mapoka ebasa, mamiririro emamorekuru, saizi yedhata, mhedzisiro yenhamba kana nzira dzekuenzanisa. Mashoko iwayo anodiwa kuongorora kusimba uye kuwanda kwezviwanikwa. Kuongorora kwekutevera kunofanirwa kuongorora kana ChemDIRT ichigonekazve, kana kuvhiringika kwayo kunoratidza chaiyo chemistry workflows, uye kana modhi dzinoita zvisingachinjike pabhenji dzinoitawo zvakavimbika parabhoritari, kiriniki kana maindasitiri mabasa.
Chekutanga chisingazivikanwe chimiro chebhenji. Iyo yakapihwa arXiv peji inopa zita uye zvisinganzwisisiki asi kwete nzira dzebepa zvizere, saka vaverengi havagone kuona kuti ndeapi mapoka masere ebasa remakemikari akashandiswa, mamiririro emamorekuru akasarudzwa sei, kana kuti misiyano yemirairo yakagadzirwa sei. Sarudzo idzodzo dzinokanganisa kana bvunzo ichiyera kusimba kwechokwadi kana kunyanya kunzwisiswa kune ekugadzira fomati shanduko.
Chechipiri chisingazivikanwi chikero uye kuenzaniswa kwekuongorora. Tsime rinoti vanyori vakaisa mabhenji akavhurika- uye akavharika-sosi mamodheru, asi haavazivise kana kutaura kuti mangani masisitimu akaedzwa. Iyo zvakare inopa hapana manhamba maitiro saizi, kusavimbika fungidziro kana manhamba bvunzo. Pasina iwo ruzivo, "zvakanyanya" kukurumidza kunzwisiswa uye kumiririra kutsamira hakugone kuyerwa zvakazvimiririra zvichienderana nemodhi-kune-modhi misiyano, kuoma kwebasa kana kukwanisika kusvibiswa kwedata.
Mubvunzo wechitatu ndeyechokwadi chekunze. Iyo modhi inoramba ichienderana muChemDIRT inodzorwa misiyano inogona kuramba ichiita kurudziro isiriyo yemakemikari kana isina kuchengetedzeka muzvirongwa zvisina kumiririrwa nebhenji. Basa remangwana rinofanirwa kuyedza kana zvibodzwa zvebhenji zvichienderana nekutonga kwenyanzvi, mhedzisiro yakasimbiswa kana kuita pane chaiyo chemistry workflows. Kudzokorodza kwakazvimirira kunozobatsirawo kuona kana mapatani akashumwa achienderera mberi mumamodeli emhando uye dataset.
Chekupedzisira, tarisa kuti ChemDIRT inove yakagovaniswa yekuongorora sosi kana inoramba iri pepa-pepa zano. Kwakabva hakutauri kuti data rebenchmark, kodhi kana evaluation harness zviri kuwanikwa pachena. Izvo zvakasiiwa zvinoganhurira kusimbiswa kwekukurumidza uye kugamuchirwa kunoshanda. Kusvikira mapepa akazara uye zvinhu zvinotsigira zvichiongororwa, mhedziso inonyanya kudzivirirwa ndeyokuti ChemDIRT inoratidzira dambudziko rekuongorora rine musoro uye inoshuma uchapupu hwekusagadzikana, asi hukuru uye mhedzisiro yepasirese yekusagadzikana ikoko kunoramba kuchigadzika.