Te AI Pai rawa atu mō te Matū: Ngā Utauta, Ngā Māramatanga, me te Take e Mahi ai

Kua roa te ngokingoki haere o te matauranga horihori ki roto i te matū, ā, - mārire engari he pumau - kei te huri i te ao i ngā huarahi e rite ana ki te pūtaiao-pūrākau. Mai i te āwhina ki te hura i ngā rongoā kāore e kitea e te tangata ki te mahere i ngā ara tauhohenga e ngaro ana i ngā kaimātai matū mohio, ehara te AI i te kaiawhina taiwhanga noa iho. Kei te piki haere te aro. Engari he aha te mea e tino kitea ai te AI pai rawa atu mō te matū ? Me titiro tata atu tātou.

Ngā tuhinga ka pai pea koe ki te pānui i muri i tēnei:

🔗 Pūtaiao raraunga me te mātauranga horihori: Te heke mai o te auahatanga
Te huarahi e hurihia ai e te AI me te pūtaiao raraunga te hangarau me te pakihi hou.

🔗 Ngā taputapu tātaritanga AI 10 pai rawa atu hei whakatairanga i te rautaki raraunga
Ngā tūāpapa pai rawa atu mō ngā māramatanga mahi, te matapae, me ngā whakataunga atamai ake.

🔗 Ngā taputapu ako AI 10 pai rawa atu hei tere ake i te ako i tetahi mea
Whakateretere ake i ō pūkenga mā te whakamahi i ngā tūāpapa ako kaha e whakahaerehia ana e te AI.

He aha te mea e whai hua ai te Matū AI? 🧪

Kāore i te rite te hanganga o ngā AI katoa e aro ana ki te matū. Ko ētahi taputapu he whakaaturanga kanapa e kore e angitu ina whakamatautauria i roto i ngā taiwhanga tūturu. Ko ētahi, heoi, he mea whakamiharo te whai hua, nā te mea ka penapena i ngā haora roa o te whakamātautau matapo me te hapa a ngā kairangahau.

Anei ngā mea e wehewehe ana i ngā mea pakari mai i ngā mea tinihanga:

• Te Tika o ngā Matapae : Ka taea e ia te matapae tonu i ngā āhuatanga ngota ngota, i ngā putanga tauhohenga rānei?

• Ngāwari ki te Whakamahi : He maha ngā kaimātai matū ehara i te hunga tuhi waehere. He mea nui te atanga mārama, te whakaurunga maeneene rānei.

• Āhuatanga Tauine : He rite tonu te pai o te mahi a te AI whai hua i runga i ētahi ngota ngota iti me tana mahi i runga i ngā huinga raraunga nui.

• Whakaurunga Rerenga Mahi Taiwhanga : Kāore e ranea te whakapai ake i te āhua o ngā kiriata - ka puta te whaipainga tūturu ina tautoko te AI i ngā kōwhiringa whakamātautau.

• Hapori me te Tautoko : He rerekētanga nui te whanaketanga hohe, te tuhi tuhinga, me ngā taunakitanga arotake-a-hoa.

Arā, ka whakataurite te AI pai rawa atu i ngā pūmanawa rorohiko mata me te whakamahinga o ia rā.

He tuhipoka tere mō te tikanga mahi: I whakaritea ngā taputapu i raro nei mēnā he hua kua arotakehia e ngā hoa mahi, he taunakitanga mō te whakatinanatanga o te ao tūturu (mātauranga, ahumahi rānei), me ngā paearu ka taea te tārua. Ina kī tātou he "mahi" tētahi mea, nā te mea he pepa whakamana tūturu, he huinga raraunga, he tikanga kua tuhia pai rānei - ehara i te mea ko ngā kiriata hokohoko anake.

Whakaahua Poto: Ngā Utauta AI Pai rawa atu mō te Matū 📊

*Tērā pea ka rerekē te utu/te urunga atu - me tirotiro tonu ki te kaihoko.

Arotahi: IBM RXN mō te Matū ✨

Ko tētahi o ngā tūāpapa tino māmā ko te IBM RXN . E whakakahangia ana e tētahi Transformer (whakaarohia te mahi a ngā tauira reo, engari me ngā aho matū SMILES) kua whakangungua hei mahere i ngā matū tauhohe me ngā matū tauhohe ki ngā hua, me te whakatau tata i tōna ake māia.

I roto i te mahi, ka taea e koe te whakapiri i tētahi tauhohenga, i tētahi aho SMILES rānei, ā, ka matapae tonu a RXN i te putanga. Ko te tikanga he iti ake ngā oma "whakamātautau noa", ka nui ake te aro ki ngā kōwhiringa whai hua.

Tauira rerengamahi noa: ka tuhia e koe he ara hangai, ka tohua e RXN he hikoinga wiri (he iti te whakapono), ā, ka tohu ki tētahi panonitanga pai ake. Ka whakatikahia e koe te mahere i mua i te pā ki ngā whakarewa. Hua: he iti ake te wā e moumouhia ana, he iti ake ngā pounamu pakaru.

AlphaFold: Te Whetu Rongonui o te Matū 🎤🧬

Mena kua whai koe i ngā pane matua o te pūtaiao, kua rongo pea koe i a AlphaFold . I whakatauhia e ia tētahi o ngā raruraru uaua o te koiora: te matapae i ngā hanganga pūmua mai i ngā raraunga raupapatanga.

He aha te hiranga o tēnā mō te matū? He ngota matatini ngā pūmua e whai wāhi nui ana ki te hoahoa rongoā, ki te hanga whākōkī, me te mārama ki ngā tikanga koiora. I te mea kua tata te tika o ngā matapae a AlphaFold ki ngā whakamātautau i roto i te nuinga o ngā wā, ehara i te mea whakahihi te kī he putanga hou tēnei i nekehia ai te mara katoa [1].

DeepChem: Papa Tākaro o ngā Kaitākaro 🎮

Mō ngā kairangahau me ngā kaiwhaiwhai, a DeepChem . Kei roto ko ngā āhuatanga, ngā tauira kua oti te hanga, me ngā paearu rongonui a MoleculeNet - e āhei ai te whakataurite i ngā tikanga katoa.

Ka taea e koe te whakamahi hei:

• Whakangunguhia ngā matapae (pēnei i te wairewatanga, te logP rānei)

• Hangaia ngā turanga QSAR/ADMET

• Tūhurahia ngā huinga raraunga mō ngā rauemi me ngā tono koiora

He ngāwari ki ngā kaiwhakawhanake engari e hiahiatia ana ngā pūkenga Python. Ko te tauwhitinga: he hapori hohe me te ahurea kaha ki te tāruarua [5].

Me pēhea te whakanui ake a te AI i te matapae tauhohenga 🧮

He maha ngā whakamātautau mō te hanga i ngā mea tuku iho. Ka whakaitihia e te AI hou te whakaaro pohehe mā te:

• Te matapae i ngā tauhohenga whakamua me ngā kaute koretake (kia mōhio ai koe ki te wā e kore ai e whakawhirinaki ki a rātou) [2]

• Te mahere i ngā ara whakamuri i te wā e peke ana i ngā pito mutunga kore me ngā rōpū tiaki pakarukaru [3]

• Te whakaaro i ētahi atu huarahi tere ake, iti ake te utu, he whānui ake rānei te tauine

Ko tētahi o ngā mea tino rongonui ko Chematica (Synthia) , e whakamārama ana i ngā rautaki arorau matū me te rapu a ngā tohunga. Kua puta kē i a ia ngā ara whakahiato i whakahaerehia angitu i roto i ngā taiwhanga tūturu - he tohu kaha ehara i te mea he hoahoa noa iho i runga i te mata [3].

Ka taea e koe te whakawhirinaki ki ēnei taputapu? 😬

Ko te whakautu pono: he kaha rātou, engari he pai tonu.

• He tino pai ki ngā tauira : Ka hopukina e ngā tauira pēnei i ngā Transformers, ngā GNN rānei ngā hononga ngawari i roto i ngā huinga raraunga nui [2][5].

• Kāore e kore ka hē : Mā te whakaaro nui ki ngā tuhinga, te ngaro o te horopaki, ngā raraunga kāore rānei i oti ka arahi pea ki ngā hapa tino whakapono.

• Pai rawa atu i te taha o te tangata : Mā te hono i ngā matapae me te whakatau a te kaimātai matū (ngā āhuatanga, te whakanui ake i te tauine, ngā poke) ka toa tonu.

He kōrero poto: I whakamahia e tētahi kaupapa arotau-arataki ngā tātaitanga pūngao-kore hei whakarārangi i ngā whakakapinga pea e ~12. Ko ngā mea e 5 anake i hangaia; e 3 i tutuki tonu i ngā whakaritenga kaha. Nā tēnā i tapahi ngā wiki mai i te huringa [4]. He mārama te tauira: Ka whakawhāitihia e te AI te rapunga, ka whakatauhia e te tangata te mea e tika ana kia whakamātauria.

Te Huarahi e anga atu ana ngā mea 🚀

• Ngā taiwhanga aunoa : Ngā pūnaha mutunga-ki-te-mutunga e hoahoa ana, e whakahaere ana, e tātari ana hoki i ngā whakamātautau.

• Te whakahiato matomato : Ngā pūnaha e whakataurite ana i te hua, te utu, ngā mahi, me te pumau.

• Ngā rongoā whaiaro : Ngā huarahi rapu tere ake i whakaritea mō te koiora motuhake ki te tūroro.

Kāore te AI i konei hei whakakapi i ngā matū - kei konei ia hei whakanui ake i a rātou.

Hei Whakarāpopototanga: Te AI Pai rawa atu mō te Matū i roto i te Whakarāpopototanga 🥜

• Ngā ākonga me ngā kairangahau → IBM RXN, DeepChem [2][5]

• Rongoā me te hangarau koiora → Schrödinger, Synthia [4][3]

• Koiora hanganga → AlphaFold [1]

• Ngā Kaiwhakawhanake me ngā Kaihanga → ChemTS, MolGPT

Ko te tino take: He rite te AI ki te karu hiko mō ngā raraunga . Ka kitea ngā tauira, ka arai i a koe kia matara atu i ngā ara kore, ā, ka tere ake te māramatanga. Me noho tonu te whakaū whakamutunga ki te taiwhanga.

Ngā Tohutoro

1. Jumper, J. et al. “Te matapae hanganga pūmua tino tika me AlphaFold.” Nature (2021). Hononga

2. Schwaller, P. et al. “Molecular Transformer: He Tauira mō te Matapae Tauhohenga Matū kua Whakatikatikahia e te Koretake.” ACS Central Science (2019). Hononga

3. Klucznik, T. et al. “Ngā hanganga whai hua o ngā whāinga kanorau, e tika ana mō te rongoā, kua whakaritea e te rorohiko, ā, kua whakahaerehia i roto i te taiwhanga.” Chem (2018). Hononga

4. Wang, L. et al. “Te Matapae Tika me te Pono mō te Kaha Herea Ligand i roto i te Kitea Rongoā Matatau mā te Ara o te Kawa Tātai Pūngao Koreutu Hou.” J. Am. Chem. Soc. (2015). Hononga

5. Wu, Z. et al. “MoleculeNet: he paearu mō te ako mīhini ngota.” Chemical Science (2018). Hononga