Ubuhanga bwo gukora imibonano mpuzabitsina (AI) bwiza mu bijyanye na shimi: Ibikoresho, ubumenyi, n'impamvu bikora mu by'ukuri

Ubwenge bw'ubukorano bumaze igihe kinini bujya mu buhanga bwa chimie, kandi - mu buryo butuje ariko bugenda buhoro buhoro - burimo kuvugurura uru rwego mu buryo busa n'ubwa siyansi. Kuva ku gufasha kuvumbura abashaka imiti badashobora kubona kugeza ku gushushanya inzira z'ibisubizo abahanga mu bya chimie b'inararibonye rimwe na rimwe batazi, ubuhanga bwa gihanga ntabwo bukiri umufasha wa laboratwari gusa. Burimo kwigaragaza cyane. Ariko se ni iki gituma ubuhanga bwa gihanga bwiza bwa chimie bugaragara? Reka turebe neza.

Ingingo ushobora gukunda gusoma nyuma y'iyi:

🔗 Ubumenyi bw'amakuru n'ubwenge bw'ubukorano: Ahazaza h'udushya
Uburyo ubuhanga bwo gukora imibonano mpuzabitsina n'ikoranabuhanga (AI) n'ubumenyi bw'amakuru birimo guhindura ikoranabuhanga n'ubucuruzi bigezweho.

🔗 Ibikoresho 10 bya mbere byo gusesengura ubuhanga bwa AI byo kongera ingufu mu ngamba z'amakuru
Uburyo bwiza bwo kumenya ibintu, guteganya ibintu, no gufata ibyemezo by'ubwenge.

🔗 Ibikoresho 10 bya mbere byo kwiga ubuhanga bwa AI kugira ngo umenye ikintu cyose vuba
Ihutishe ubuhanga bwawe ukoresheje urubuga rwo kwigiramo rukomeye rushingiye ku buhanga bwa AI.

Ni iki mu by'ukuri gituma ubuhanga bwo gukora imibonano mpuzabitsina mu buryo bwa shimi bugira akamaro? 🧪

Si ubuhanga bwose bwo gukora ubushakashatsi bwa “AI” bushingiye ku binyabutabire bwubatswe kimwe. Hari ibikoresho bimwe na bimwe bitanga umusaruro ushimishije kandi binanirwa iyo bigeragejwe muri laboratwari nyazo. Ariko, hari n'ibindi bitanga icyizere ko abashakashatsi batanga serivisi nziza kandi zirokora amasaha menshi yo gukora ubushakashatsi budafite aho buhuriye n'ibyo bakora.

Dore ikintu gitandukanya ibintu bikomeye n'amayeri:

• Ubunyangamugayo mu Guhanura : Ese ishobora guteganya imiterere ya molekile cyangwa ibisubizo by'ingaruka zayo?

• Uburyo bworoshye bwo gukoresha : Abahanga mu bya shimi benshi si abakora porogaramu za kode. Uburyo bwo guhuza ibintu busobanutse neza cyangwa uburyo bworoshye bwo kubikoresha ni ingenzi.

• Uburyo bwo kwagura : Ubuhanga bwo gukora imibonano mpuzabitsina (AI) bufite akamaro bukora neza ku tuntu duke nk'uko bukora ku makuru manini.

• Guhuza imikorere ya Laboratwari : Ntabwo bihagije gutuma amashusho asa neza - akamaro nyako kagaragara iyo ubuhanga bwo gukora amashusho bwafashije amahitamo yo kugerageza.

• Umuryango n'Ubufasha : Iterambere ryimbitse, inyandiko, n'ubuhamya bwasuzumwe n'urungano bigira ingaruka nini.

Mu yandi magambo: ubuhanga bwiza bwo gukora imibonano mpuzabitsina (AI) buringaniza imitsi y’ikoranabuhanga mu gukora imashini n’uburyo ikoreshwa buri munsi.

Icyitonderwa cyihuse cy'uburyo: Ibikoresho biri hepfo byashyizwe imbere iyo bifite ibisubizo byasuzumwe n'abandi, ibimenyetso by'uko byashyizwe mu bikorwa mu buryo bufatika (amashuri makuru cyangwa inganda), n'ibipimo ngenderwaho bishobora kongera gukoreshwa. Iyo tuvuze ko ikintu "gikora," ni ukubera ko hari impapuro nyazo zo kwemeza, amakuru, cyangwa uburyo bwanditse neza - atari amafoto yo kwamamaza gusa.

Ifoto: Ibikoresho by'ubuhanga bwo gukora imibonano mpuzabitsina (AI) byiza cyane mu buhanga bwa chimie 📊

*Ibiciro/uburyo bwo kubona ibicuruzwa bishobora guhinduka - buri gihe genzura umucuruzi ako kanya.

Incamake: IBM RXN kuri Chimie ✨

Imwe muri porogaramu zoroshye cyane ni IBM RXN . Ikoresha Transformer (tekereza uburyo inyuguti z'indimi zikora, ariko zikoresha imigozi ya shimi) yatojwe gushyira ku murongo ibitera imbaraga n'ibitera imbaraga ku bicuruzwa mu gihe isuzuma icyizere cyayo.

Mu bikorwa, ushobora gukanda umurongo wa reaction cyangwa SMILES, maze RXN igahita ihanura umusaruro. Ibyo bivuze ko "gupima gusa" bike, ukibanda cyane ku mahitamo meza.

Urugero rusanzwe rw'imikorere: ushushanya inzira y'ubukorano, RXN iragaragaza intambwe ihindagurika (icyizere gito), kandi ikagaragaza impinduka nziza. Urakosora gahunda mbere yo gukora ku binyabutabire. Ibisubizo: igihe gito cyatakaye, amafuru yamenetse make.

AlphaFold: Inyenyeri ya Rock ya Chemistry 🎤🧬

Niba warakurikiranye amakuru y’ingenzi ya siyansi, ushobora kuba warumvise AlphaFold . Yakemuye kimwe mu bibazo bikomeye by’ibinyabuzima: guhanura imiterere ya poroteyine uhereye ku makuru y’uruhererekane.

Kuki ibyo ari ingenzi kuri chimie? Poroteyine ni molekile zikomeye zigize ingenzi mu gushushanya imiti, gukora imisemburo, no gusobanukirwa uburyo bw'ibinyabuzima. Kubera ko ibyahanuwe na AlphaFold byegereje ukuri kw'igerageza mu bihe byinshi, ntabwo ari ugukabya kubyita iterambere ryahinduye urwego rwose [1].

DeepChem: Ikibuga cy'imikino cya Tinkerers 🎮

Ku bashakashatsi n'abakunda ibintu bitandukanye, DeepChem ni isomero ry'ingabo zo mu Busuwisi. Ririmo ibikoresho byakozwe, moderi zakozwe, hamwe n'ibipimo MoleculeNet - byemerera kugereranya pome na pome mu buryo butandukanye.

Ushobora kuyikoresha kugira ngo:

• Ibipimo by'ibizamini bya gari ya moshi (nk'uburyo bwo gushonga cyangwa logP)

• Kubaka imiterere y'ibanze ya QSAR/ADMET

• Suzuma amakuru ajyanye n'ibikoresho n'ikoreshwa ry'ibinyabuzima

Biroroshye gukoresha abakora porogaramu ariko byiteze ubuhanga bwa Python. Ubufatanye: umuryango ukora kandi ufite umuco ukomeye wo kongera gukora porogaramu [5].

Uburyo AI yongera igihe cyo guhanura 🧮

Gutunganya ibintu gakondo akenshi biba ari ibintu bikomeye cyane. Ubuhanga bwo gukora imibonano mpuzabitsina bugezweho bugabanya gukekeranya kuri:

• Guhanura uko ibintu bizagenda mbere hamwe n'amanota atazwi neza (kugira ngo umenye igihe utagomba kubyizera) [2]

• Gushushanya inzira zo gukora ibintu mu buryo bwa retrosynthesis mu gihe usimbutse amatsinda y’uburinzi adakora neza [3]

• Gutanga inama ku buryo bwihuse, buhendutse, cyangwa bushobora kwaguka

Icyihariye hano ni Chematica (Synthia) , ikubiyemo uburyo bw’abahanga mu gushakisha no gukoresha ikoranabuhanga mu bya shimi. Yamaze gukora inzira zo gusesengura zakozwe neza muri laboratwari nyazo - ikigaragaza ko ari ibirenze ibishushanyo mbonera biri kuri ecran [3].

Ese ushobora kwishingikiriza kuri ibi bikoresho? 😬

Igisubizo cy'ukuri: barakomeye, ariko si ko ari nta makemwa.

• Ni nziza cyane mu miterere : Moderi nka Transformers cyangwa GNN zibona isano rito mu makuru manini [2][5].

• Ntabwo ari amakosa : Ubwiyongere bw'inyandiko, kubura aho ziherereye, cyangwa amakuru atuzuye bishobora gutera amakosa akabije yizewe.

• Ibyiza cyane bihurirana n'abantu : Guhuza ibyahanuwe n'ibyo umuhanga mu bya shimi abona (imimerere, kwaguka, imyanda) biracyatsinda.

Inkuru ngufi: Umushinga wo gukora neza ikoranabuhanga wakoresheje imibare y’ingufu zikoresha ubuntu kugira ngo ushyire ku rutonde abashobora gusimbura bagera kuri 12. 5 za mbere gusa ni zo zakozwe; 3 byakoreshejwe mu buryo bwihuse. Ibyo byagabanyije ibyumweru byinshi [4]. Ishusho irasobanutse neza: Ubuhanga bwo gukora imibonano mpuzabitsina bugabanya ishakisha, abantu bagahitamo icyo bakwiye kugerageza.

Aho ibintu byerekeza 🚀

• Laboratwari zikora ku buryo bwikora : Sisitemu zo gushushanya, gukoresha no gusesengura igerageza kuva ku mpera kugeza ku mpera.

• Guhuza ibidukikije : Algorithms zipima umusaruro, ikiguzi, intambwe, n'uburambe.

• Uburyo bwo kuvura bwihariye : Uburyo bwo kuvumbura bwihuse bujyanye n'ibinyabuzima by'umurwayi.

Ubuhanga bwo gukora imibonano mpuzabitsina (AI) ntabwo buri hano kugira ngo busimbure abahanga mu bya shimi - buri hano kugira ngo burusheho kubateza imbere.

Gusoza: Ubuhanga bwo gukora imibonano mpuzabitsina (AI) bwiza muri Chimie mu magambo make 🥜

• Abanyeshuri n'abashakashatsi → IBM RXN, DeepChem [2][5]

• Farumasi n'ikoranabuhanga rya biotekinike → Schrödinger, Synthia [4][3]

• Ubumenyi bw'imiterere y'ibinyabuzima → AlphaFold [1]

• Abakora n'abubatsi → ChemTS, MolGPT

amakuru (microscope) . Kigaragaza imiterere, kikakuyobora kure y'aho ibintu bidasobanutse neza, kandi kikakwihutisha ubumenyi. Ibyemeza bya nyuma biracyari muri laboratwari.

Amareferensi

1. Jumper, J. et al. “Ubuhanuzi bw’imiterere ya poroteyine bufite ishingiro cyane hamwe na AlphaFold.” Nature (2021). Isano

2. Schwaller, P. n'abandi. “Transformer y'ingirabuzimafatizo: Icyitegererezo cyo guhanura ingaruka z'ibinyabutabire zishingiye ku kutumvikana.” ACS Central Science (2019). Isano

3. Klucznik, T. n'abandi. “Gukora neza intego zitandukanye kandi zijyanye n'ubuvuzi bitegurwa na mudasobwa kandi bigashyirwa mu bikorwa muri laboratwari.” Chem (2018). Isano

4. Wang, L. n'abandi. “Ubuhanuzi bw'ukuri kandi bwizewe bw'ubushobozi bwo guhuza ligand mu kuvumbura imiti ishobora kuvumburwa binyuze mu buryo bwa none bwo kubara ingufu zitagira umupaka.” J. Am. Chem. Soc. (2015). Isano

5. Wu, Z. n'abandi. “MoleculeNet: igipimo ngenderwaho cyo kwigira ku mashini zikoresha molekile.” Ubumenyi bw'Ubutabire (2018). Isano