Upgrade to Pro — share decks privately, control downloads, hide ads and more …

Open Molecule Generator: A Multipurpose Molecul...

Avatar for Elix Elix
October 30, 2024

Open Molecule Generator: A Multipurpose Molecule LLM, Elix, CBI2024

Avatar for Elix

Elix

October 30, 2024
Tweet

More Decks by Elix

Other Decks in Technology

Transcript

  1. ƣ 'DWDVHW0RO3DMDPD9 1SP4ENEQE:MWQEMRP]FYMPXJVSQ'L)1&0[MXL ƍ QSPIGYPIWERHEGSQTMPEXMSRSJXLIMVVIWTIGXMZITL]WMGSGLIQMGEPTVSTIVXMIW ƍ WIQERXMGWXVYGXYVIHIWGVMTXMSR ƍ ORS[REGXMZMXMIWHIWGVMTXMSR ƍ

    ORS[RTVSXIMRXEVKIXW )EGLWEQTPIMWXLIRJSVQEXXIHMRELYQERVIEHEFPIJSVQ %RXMGMTEXMRKTSXIRXMEPHS[RWXVIEQXEWOWXLEXQMKLXVIUYMVIQSVIGSQTPI\YRHIVWXERHMRK SJXLIHEXEXLIVI[IVIEHHIHQSVIX]TIWSJWEQTPIWEHHIHXSXLIGSVTYW[MXL%(1)8 1EXGLIH1SPIGYPEV4EMVWERH6IXVSW]RXLIXMGMRJSVQEXMSR nŗǍ•ÞľÞŌƾ
  2. Ƥ 1SHIP8VEMRMRK &MPPMSR 4EVEQIXIV 00E1% %VGLMXIGXYVI "& 8SOIRW 1SHIP 8VEMRMRK

    0RO ,QSXW7RNHQV 2UGHURI//0JHQHUDWLRQ HFXODU ZHLJKW    ORJ'    *HQHUDWLRQ HFXODU ZHLJKW    ORJ'   ZHLJKW    ORJ'       ORJ'  VPLOHV     ORJ'  VPLOHV &2& &RQWH[W 2XWSXW
  3. ƥ 4VIXVEMRMRK6IWYPXW'SRWXVEMRIH1SPIGYPI+IRIVEXMSR8EWO )ZEPYEXMRKXLIQSHIP  'VSWW)RXVST]0SWW 2SXXSSMRJSVQEXMZI ,S[IZIVXLITVIXVEMRMRKGERFIYWIHJSVE'SRWXVEMRIH1SPIGYPI+IRIVEXMSRXEWO  7YTTP]EWTIGMƻGWIXSJTL]WMGSGLIQMGEPTVSTIVXMIWXSXLIQSHIP JVSQXIWXWIX

     +IRIVEXIEQSPIGYPIXLEXWLSYPHWEXMWJ]XLIGSRHMXMSRW  )ZEPYEXILS[[IPPGSRHMXMSRWEVIQIX 6HWRISK\VLFRFKHPLFDOSURSHUWLHV 0ROHFXOH ,QSXW&RQWH[W *HQHUDWLRQ 2UGHURI//0JHQHUDWLRQ
  4. ơƢ 7YFWXVYGXYVIFEWIH+IRIVEXMSR7EQTPIW Ɣ ʏ˘ÃĥĉæêŔ Ɣ ʎ˘ĆÃğĬĀêĦŔ Ɣ ʎ˘„ŎĉĥÃŎž˘ÃĥĉĦêŔ Ɣ ʎ˘êàĬĦæÃŎž˘ÃĥĉĦêŔ

    Ɣ ʎ˘ŋŎĉĥÃŎž˘ÃĥĉæêŔ Ɣ ʏ˘•êŎŜĉÃŎž˘ÃĥĉĦêŔ Ɣ ʎ˘ŋÃŎÃʿĆžæŎĬŽžğÃŜĉĬĦ˘ ŔĉŜêŔ Ɣ ʏ˘àÃŎßĬĦžğ˘e Ɣ ʏ˘ÃŎĬĥÃŜĉà˘ĦĉŜŎĬĀêĦŔ Ɣ ʎ˘ßêĦƇêĦê˘ŎĉĦĀŔ +IRIVEXIH +VSYRH8VYXL6IJIVIRGI 8EWO*MRHEPMROIVJVSQEHIWGVMTXMSRXSNSMRWYFWXVYGXYVIW 4SWWMFPIYWIGSRXI\XW4638%'
  5. ơƥ 'SRGPYWMSRW Ɣ 31+I)[EWXIWXIH[MXLSYXƻRIXYRMRKJSVGSRWXVEMRIHQSPIGYPIKIRIVEXMSR EGLMIZMRKLMKLTIVJSVQERGI[MXLWQEPPIVVSVEGVSWWGSRWXVEMRXW Ɣ 31+I)[EWWYGGIWWJYPP]ƻRIXYRIHJSVWYFWXVYGXYVIFEWIHKIRIVEXMSRWLS[MRK EHETXEFMPMX]XSHS[RWXVIEQXEWOWRSXSVMKMREPP]TVIWIRXMRXLITVIXVEMRMRK Ɣ 8LMWWXYH]STIRWXLIHSSVJSVJYVXLIVPIZIVEKMRKSJ31+I)JSVSXLIVHS[RWXVIEQ

    ETTPMGEXMSRWWYGLEW ż 3RIWXIT6IXVSW]RXLIWMW ż 4LEVQEGSTLSVIFEWIHKIRIVEXMSR ż 1EXGLIH1SPIGYPEV4EMVWFEWIHSTXMQM^EXMSR ż IXGƏ Ɣ 31+I)[IMKLXWERHEVGLMXIGXYVIMWSTIRWSYVGIHJSVVIWIEVGLIVWXSJYVXLIV I\XIRHXLIJYRGXMSREPMX] Ɣ 31+I)ERHHS[RWXVIEQJYRGXMSREPMX]EVIGSQMRKWSSRXS)PM\(MWGSZIV]81
  6. %'L)1&0GSVTYWWEQTPIGERFIHMZMHIHMRXSTEVXW  4L]WMGS'LIQMGEPTVSTIVXMIWPSK41SP;IMKLX5)(2YQ EVSQEXMGVMRKW2YQSJZEPIRGIIPIGXVSRWPEFYXIETTVS\MQEXI WYVJEGIEVIEIXG  7YQQEV]SJWYFWXVYGXYVIWRYQFIVSJITS\MHIVMRKWRYQFIVSJ IWXIVWRYQFIVSJIXLIVS\]KIRWIXG  7MQMPEVQSPIGYPIW8ERMQSXSWMQ"

    MJEZEMPEFPI  %GXMZMXMIWERHXEVKIXWEGXMZMX]X]TIT'L)1&0ZEPYIZEPYIXEVKIX TVSXIMRWIUYIRGIHIWGVMTXMSRSJXLIXEVKIX MJEZEMPEFPI  1SPIGYPIHITMGXIH[MXLQYPXMTPIGERSRMGEPERHRSRGERSRMGEP 71-0)7VITVIWIRXEXMSRW ơƨ 'L)1&0'SVTYW #4-*" )*)*))*-.a6_+*'-.0-! - a<7`>9_)0(*!-$' ' /-*).a6_(*./$ $..*$/$*)*)./)/.t+ ua79`;>_)0(*!'$+#/$# / -*4' .a6_)0(*!*- t$/-*" ).)34" ).ua;_#4-*" )*) +/*-.a;_)0(*!'$+#/$-$)".a6_'0/  ++-*3$(/ .0-! - t 0/ ua7:6`=7_'*"a9`78_)0(./0-/ -$)".a6_)0(*! '$+#/$-*4' .a6_(*' 0' /4+ a(''(*' 0' _-0' *!9a!$'_)0(# 14/*(.a8:_ )0(*!-$)".a8_)0(# / -*/*(.a;_(*' 0'-!*-(0'a7? 86;_)/0-'+-*0/'$& ) .. .*- ag6`;:_!0''(*' 0'-2 $"#/a98>`9<_(*' 0'-.+ $ .a _'*"a9`6<_)0( -*(/$# / -*4' .a6_(*' 0'-2 $"#/(*)*$.*/*+$a98>`7977_./)-$)/ -)/$*)' # ($'$ )/$!$ -t )# ua )# 7‰7? 86;‰7g88g7<g?g<g7:t=g76g7<u>g77g7?t87u8:g79g7>t86u7;g:g9g;g7=t78g7;u89g8‰#9g=_? g76_78 _>_77_79 8_7g8 9_)0(-*(/$-$)".a8_,0)/$//$1  ./$(/ *!-0"g'$& ) ..t, ua 6`;;_!0''(*' 0'-!*-(0'a7? 86;_)0('$+$).&$-0' *!;t-*;u1$*'/$*).a6_)0( ./0-/ -*4' .a6_!-/$*)*!9#4-$$5 /*(.a6`8<_)0(-*(/$-*4' .a 8_(*' 0'-2 $"#/!- . a98>`9<_)0(-*//' *).a>_)0(*! .*- a6_')m.  1'0 t') ua7`=>_!-"( )/.a8 )5 ) -$)"._8-*)4'_ 3'0$)" _7& /*) . 3'0$)"$-4'__g0)./`$ )*) ._# / -*/*(*)'+#_8-*)4'_7& /*) ._7 ./ -._7-4'( /#4'.$/ .!*-#4-*34'/$*)_9 /# -*34" ).t$)'0$)"+# )*34u_8( /#*34 "-*0+.g 9_)0(*!1' )  ' /-*).a78<_/$1$/$ .a/$1$/4/4+ a*/ )4_+# 1'0 a :`?_*/ )478;>?`9)_/-" /a „. ,0 ) …                                                                                                                  „‰. ,0 ) …_ .-$+/$*)a4-*.4'g +#*.+#*$ ./ -. 7_ a„.($' .…7ttutu8tu8u7„‰.($' .…_ „.($' .…7ttutu8tu8u7„‰.($' .…_ „.($' .…7ttutu8tu8u7„‰.($' .… %GXYEP7EQTPI
  7. ơƩ %(1)81EXGLIH1SPIGYPEV4EMVW 114 'SVTYW ƍ %HEXEWIXSJQSPIGYPITEMVWERHXLIMVEWWSGMEXIH %(1)8TVSTIVXMIW ƍ 'SRWXVYGXIHYWMRKXLIPMFVEV]8LIVETIYXMGW(EXE 'SQQSRW

    8('  ƍ 'SRXEMRMRK%(1)8QIXVMGW ƍ 'EGS 'IPP)JJIGXMZI4IVQIEFMPMX]  ƍ %FWSVTXMSR4%14%4IVQIEFMPMX] ƍ (MWXVMFYXMSR&&& &PSSH&VEMR&EVVMIV  ƍ 1IXEFSPMWQ'=44'-RLMFMXMSR ƍ )\GVIXMSR'PIEVERGI,ITEXSG]XI IXG b1WEQTPIW 9HOH]$UFH$OHMDQGURDQG+XDQJ.H[LQDQG)X7LDQIDQDQG*DR:HQKDRDQG=KDR<XHDQG5RRKDQL<XVXIDQG/HVNRYHF-XUHDQG&ROH\&RQQRU:DQG;LDR&DRDQG6XQ-LPHQJDQG=LWQLN0DULQND7KHUDSHXWLF'DWD&RPPRQV3\7'&KWWSVS\SLRUJSURMHFW3\7'&=LWQLN/DE+DUYDUG 8QLYHUVLW\ 1EXGLIH QSPIGYPEV TEMVWF] 1YVGOS 7GEJJSPH (MWXVMFYXMSR&&& 'EGS (MWXVMFYXMSR&&& 'EGS 'VIEXIE XVERWJSVQEXMSR TEXL[MXLXLI GLERKIMR %(1)8TVST (MWXVMFYXMSR&&&RSCGLERKI 'EGSLMKLĺPS[ /-).!*-(/$*)a „.($' .…7tu87tu778„‰.($' .…g… „.($' .…78t7utu778„‰.($' .…_  '/.*-+/$*)*'0$'$/4a#$"#g…'*2 %GXYEP7EQTPI
  8. ƢƠ 0SK(7SPYFMPMX]ERH'0MRX1EXGLIH1SPIGYPEV4EMVW 114 'SVTYW ƍ %HEXEWIXSJQSPIGYPITEMVWERHXLIMVEWWSGMEXIH 0SK(7SPYFMPMX]ERH'0MRXTVSTIVXMIW ƍ &EWIHSRXLIHEXEWIXMRXLITETIV8VERWJSVQIV&EWIH 1SPIGYPEV3TXMQM^EXMSR&I]SRH1EXGL1SPIGYPEV

    4EMVW ƍ 'SYTPIWQSPIGYPIWFEWIHSR ƍ WMRKPIXVERWJSVQEXMSRHMJJIVIRGIW ƍ XERMQSXSWMQMPEVMX] ƍ 1YVGOS7GEJJSPHW b1WEQTPIW ,I.2MXXMRKIV)8]VGLER''^IGLXM^O];4EXVSRSZ%&NIVVYQ).)RKOZMWX38VERWJSVQIVFEWIHQSPIGYPEVSTXMQM^EXMSRFI]SRHQEXGLIHQSPIGYPEVTEMVW.'LIQMRJSVQ1EV  HSMW41-(41'-(41' 1EXGLIH QSPIGYPEV TEMVWF] 1YVGOS 7GEJJSPH PSK( 7SP '0MRX PSK( 7SP '0MRX 'VIEXIE XVERWJSVQEXMSR TEXL[MXLXLI GLERKIMR %(1)8TVST PSK( A 7SPLMKL"PS[ '0MRXRSCGLERKI /-).!*-(/$*)a„.($' .…7)88tu)7g7t8t99u8u7„‰.($' .… g…„.($' .…7)8)8tu)7g7t8t99u8u7„‰.($' .…_ '/'*"atg7`7_ g6`?w_ '/.*'0$'$/4a)*f#)" _ '/'$)/a)*f#)" _.*0- (*' 0' '*"a8`7=_ /-" /(*' 0' '*"a7`77_.*0- (*' 0' .*'0$'$/4a8`;>_/-" /(*' 0'  .*'0$'$/4a8`?7_.*0- (*' 0' '$)/a6`?8_/-" /(*' 0' '$)/a6`>< %GXYEP7EQTPI
  9. Ƣơ 6IXVSW]RXLIWMW'SVTYW ƍ 6IXVSW]RXLIWMWXEWOMWHIGSQTSWIHMRXSWXIT VIXVSW]RXLIWMWWYFXEWOW ƍ &EWIHSRXLI97483/VIEGXMSRWHEXE ƍ 8[SX]TIWSJWEQTPIWEVIKIRIVEXIH E

    VIPEXMRKXLITVSHYGXXSXLIVIEGXERXW[MXLELYQER VIEHEFPIVIEGXMSRGPEWWREQI F VIPEXMRKXLITVSHYGXXSXLIXIQTPEXILEW VIXVSW]RXLIWMWXIQTPEXIJSV[EVHVIEGXMSR VIXVSW]RXLIWMWXVERWJSVQEXMSR b1WEQTPIW ,I.2MXXMRKIV)8]VGLER''^IGLXM^O];4EXVSRSZ%&NIVVYQ).)RKOZMWX38VERWJSVQIVFEWIHQSPIGYPEVSTXMQM^EXMSRFI]SRHQEXGLIHQSPIGYPEVTEMVW.'LIQMRJSVQ1EV  HSMW41-(41'-(41' j /-*.4)/# .$.a'..a / -*4' *-(/$*)_- /-*.4)/# .$./-).!*-(/$*)a „.($' .…7t8t‰‰9)9u888ututu7„‰.($' .…g… „.($' .…7t8t u888ututu7`7)7„‰.($' .… %GXYEP7EQTPI 4VSHYGX 6IEGXERXW j /-*.4)/# .$.a($)+-*0/a „.($' .…7t8t9tututu9u8tuu7tu7)8ttutuu8. 7„‰.($' .…_- /-*.4)/# .$./ (+'/ a „.(-/.…v—7<ba:wava;wtav—=ba<wugv b8b|6a=wgvb 6b9b|6a7wtgva8wuvb7b 6a9w……gv b 6b9b|6a7wtgva8wuvb7b 6a9w`v—7<ba:wava;wtav—=ba<wugv 8b7b|6a=w„‰.(-/.…_ !*-2-- /$*)a „.(-/.…gvb 6b9b|6a7wtgva8wuvb7b 6a9w`v—7<ba:wava;wtav—=ba<wugv 8b7b|6a=w…… v—7<ba:wava;wtav—=ba<wugv b8b|6a=wgvb 6b9b|6a7wtgva8wuvb7b 6a9w„‰.(-/.…_ - /-*.4)/# .$./-).!*-(/$*)a „.($' .…7t8t9tututu9u8tuu7tu7)8ttutuu8. 7„‰.($' .…g… „.($' .…7t8t9tututu9u8tuu7tu`7)8ttutuu 8.7„‰.($' .… %GXYEP7EQTPI
  10. ƢƤ 4VITEVMRKE(EXEWIX7XMGOMRK8SKIXLIVXLI4MIGIW 7EQTPI W"*VEKQIRXHIGSQTSWMXMSR*VEKQIRX WQEVXW"?AGGGGG 3' G3' WQEVXW" *VEKQIRX WQEVXW"?A'

    !3 3?A WQEVXW"*VEKQIRXOIXSRIWLEPSKIRW GEVFSR]P3OIXSRIWI\GPYHMRKHMEV]PEFYRWEXHMIRSRIWLIXIVSEXSQSR'EPTLE XLMSTLIRIVMRKW[GSRRIGXMSRW?A 71-0)7 WQMPIW"'3GGGGG ' !3 3'' !3 GGGG &V W G3' WQMPIW" WQMPIW"'3GGGGG ' !3 3'' !3 GGGG &V W G3' WQMPIW" WQMPIW"'3'!''!'' ' !3 3'' !3 '!''!' &V 7 !'3' WQMPIW" ,QSXW 2XWSXW