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(2019.6) 分子のグラフ表現と機械学習
- 1. 3
2019 6 21
( )
(AIP)
iPS
(WPI-ICReDD)
ichigaku.takigawa@riken.jp
- 3. !3
v
h(1)
v =
xv
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h(t 1)
v
a(t)
v
h(t)
v
yv
zv
h
(T )
v
xv
tanh
X
v2V
(yv) tanh(zv)
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/
LightGBM (Microsoft)
See5/C5.0 & Cubist (RuleQuest)
CART® MARS® TreeNet®
Random Forests® (Salford Systems)
CatBoost (Yandex)
TFBoost (Google)
TenscentBoost (Tenscent)
Sherwood decision forests
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FAB/HME (NEC)
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dn3<latexit sha1_base64="nSO8qFZKcyDEg6yWfnpy67LEjMY=">AAAB/nicdVDLSsNAFJ34rPVVdelmsAiuwiRtsd0V3bisYB/QhjCZTNqhk0mYmQglFPwFt7p3J279Fbd+idOHoEUPXDiccy/33hOknCmN0Ie1tr6xubVd2Cnu7u0fHJaOjjsqySShbZLwRPYCrChngrY105z2UklxHHDaDcbXM797T6ViibjTk5R6MR4KFjGCtZG6oZ8LvzL1S2VkNxqoWq1BZNeQ67p1Q1DFrTcc6NhojjJYouWXPgdhQrKYCk04VqrvoFR7OZaaEU6nxUGmaIrJGA9p31CBY6q8fH7uFJ4bJYRRIk0JDefqz4kcx0pN4sB0xliP1Ko3E//0gnhls47qXs5EmmkqyGJxlHGoEzjLAoZMUqL5xBBMJDO3QzLCEhNtEiuaUL4/h/+Tjms7yHZuq+Xm1TKeAjgFZ+ACOOASNMENaIE2IGAMHsETeLYerBfr1XpbtK5Zy5kT8AvW+xcFHJZq</latexit><latexit sha1_base64="nSO8qFZKcyDEg6yWfnpy67LEjMY=">AAAB/nicdVDLSsNAFJ34rPVVdelmsAiuwiRtsd0V3bisYB/QhjCZTNqhk0mYmQglFPwFt7p3J279Fbd+idOHoEUPXDiccy/33hOknCmN0Ie1tr6xubVd2Cnu7u0fHJaOjjsqySShbZLwRPYCrChngrY105z2UklxHHDaDcbXM797T6ViibjTk5R6MR4KFjGCtZG6oZ8LvzL1S2VkNxqoWq1BZNeQ67p1Q1DFrTcc6NhojjJYouWXPgdhQrKYCk04VqrvoFR7OZaaEU6nxUGmaIrJGA9p31CBY6q8fH7uFJ4bJYRRIk0JDefqz4kcx0pN4sB0xliP1Ko3E//0gnhls47qXs5EmmkqyGJxlHGoEzjLAoZMUqL5xBBMJDO3QzLCEhNtEiuaUL4/h/+Tjms7yHZuq+Xm1TKeAjgFZ+ACOOASNMENaIE2IGAMHsETeLYerBfr1XpbtK5Zy5kT8AvW+xcFHJZq</latexit><latexit sha1_base64="nSO8qFZKcyDEg6yWfnpy67LEjMY=">AAAB/nicdVDLSsNAFJ34rPVVdelmsAiuwiRtsd0V3bisYB/QhjCZTNqhk0mYmQglFPwFt7p3J279Fbd+idOHoEUPXDiccy/33hOknCmN0Ie1tr6xubVd2Cnu7u0fHJaOjjsqySShbZLwRPYCrChngrY105z2UklxHHDaDcbXM797T6ViibjTk5R6MR4KFjGCtZG6oZ8LvzL1S2VkNxqoWq1BZNeQ67p1Q1DFrTcc6NhojjJYouWXPgdhQrKYCk04VqrvoFR7OZaaEU6nxUGmaIrJGA9p31CBY6q8fH7uFJ4bJYRRIk0JDefqz4kcx0pN4sB0xliP1Ko3E//0gnhls47qXs5EmmkqyGJxlHGoEzjLAoZMUqL5xBBMJDO3QzLCEhNtEiuaUL4/h/+Tjms7yHZuq+Xm1TKeAjgFZ+ACOOASNMENaIE2IGAMHsETeLYerBfr1XpbtK5Zy5kT8AvW+xcFHJZq</latexit><latexit sha1_base64="nSO8qFZKcyDEg6yWfnpy67LEjMY=">AAAB/nicdVDLSsNAFJ34rPVVdelmsAiuwiRtsd0V3bisYB/QhjCZTNqhk0mYmQglFPwFt7p3J279Fbd+idOHoEUPXDiccy/33hOknCmN0Ie1tr6xubVd2Cnu7u0fHJaOjjsqySShbZLwRPYCrChngrY105z2UklxHHDaDcbXM797T6ViibjTk5R6MR4KFjGCtZG6oZ8LvzL1S2VkNxqoWq1BZNeQ67p1Q1DFrTcc6NhojjJYouWXPgdhQrKYCk04VqrvoFR7OZaaEU6nxUGmaIrJGA9p31CBY6q8fH7uFJ4bJYRRIk0JDefqz4kcx0pN4sB0xliP1Ko3E//0gnhls47qXs5EmmkqyGJxlHGoEzjLAoZMUqL5xBBMJDO3QzLCEhNtEiuaUL4/h/+Tjms7yHZuq+Xm1TKeAjgFZ+ACOOASNMENaIE2IGAMHsETeLYerBfr1XpbtK5Zy5kT8AvW+xcFHJZq</latexit>
P(y | x)<latexit sha1_base64="UNRPnN0ig3hl+sy9EWTrYW1RcXM=">AAACAXicdZDLSgMxFIYzXmu9VV26CRahbkpGam13RTcuK9gLtkPJpJk2NMkMSUYsQ1e+glvduxO3Polbn8RMW0GL/hD4+c45nJPfjzjTBqEPZ2l5ZXVtPbOR3dza3tnN7e03dRgrQhsk5KFq+1hTziRtGGY4bUeKYuFz2vJHl2m9dUeVZqG8MeOIegIPJAsYwcai23ph3BWsD+9Perk8Kp4ht1ouQ1REyC1VXGuq1YqF0LUkVR7MVe/lPrv9kMSCSkM41rrjosh4CVaGEU4n2W6saYTJCA9ox1qJBdVeMr14Ao8t6cMgVPZJA6f050SChdZj4dtOgc1QL9ZS+GfNFwubTVDxEiaj2FBJZouDmEMTwjQO2GeKEsPH1mCimL0dkiFWmBgbWtaG8v1z+L9pnhZdVHSvS/naxTyeDDgER6AAXHAOauAK1EEDECDBI3gCz86D8+K8Om+z1iVnPnMAfsl5/wJZI5cV</latexit><latexit sha1_base64="UNRPnN0ig3hl+sy9EWTrYW1RcXM=">AAACAXicdZDLSgMxFIYzXmu9VV26CRahbkpGam13RTcuK9gLtkPJpJk2NMkMSUYsQ1e+glvduxO3Polbn8RMW0GL/hD4+c45nJPfjzjTBqEPZ2l5ZXVtPbOR3dza3tnN7e03dRgrQhsk5KFq+1hTziRtGGY4bUeKYuFz2vJHl2m9dUeVZqG8MeOIegIPJAsYwcai23ph3BWsD+9Perk8Kp4ht1ouQ1REyC1VXGuq1YqF0LUkVR7MVe/lPrv9kMSCSkM41rrjosh4CVaGEU4n2W6saYTJCA9ox1qJBdVeMr14Ao8t6cMgVPZJA6f050SChdZj4dtOgc1QL9ZS+GfNFwubTVDxEiaj2FBJZouDmEMTwjQO2GeKEsPH1mCimL0dkiFWmBgbWtaG8v1z+L9pnhZdVHSvS/naxTyeDDgER6AAXHAOauAK1EEDECDBI3gCz86D8+K8Om+z1iVnPnMAfsl5/wJZI5cV</latexit><latexit sha1_base64="UNRPnN0ig3hl+sy9EWTrYW1RcXM=">AAACAXicdZDLSgMxFIYzXmu9VV26CRahbkpGam13RTcuK9gLtkPJpJk2NMkMSUYsQ1e+glvduxO3Polbn8RMW0GL/hD4+c45nJPfjzjTBqEPZ2l5ZXVtPbOR3dza3tnN7e03dRgrQhsk5KFq+1hTziRtGGY4bUeKYuFz2vJHl2m9dUeVZqG8MeOIegIPJAsYwcai23ph3BWsD+9Perk8Kp4ht1ouQ1REyC1VXGuq1YqF0LUkVR7MVe/lPrv9kMSCSkM41rrjosh4CVaGEU4n2W6saYTJCA9ox1qJBdVeMr14Ao8t6cMgVPZJA6f050SChdZj4dtOgc1QL9ZS+GfNFwubTVDxEiaj2FBJZouDmEMTwjQO2GeKEsPH1mCimL0dkiFWmBgbWtaG8v1z+L9pnhZdVHSvS/naxTyeDDgER6AAXHAOauAK1EEDECDBI3gCz86D8+K8Om+z1iVnPnMAfsl5/wJZI5cV</latexit><latexit sha1_base64="UNRPnN0ig3hl+sy9EWTrYW1RcXM=">AAACAXicdZDLSgMxFIYzXmu9VV26CRahbkpGam13RTcuK9gLtkPJpJk2NMkMSUYsQ1e+glvduxO3Polbn8RMW0GL/hD4+c45nJPfjzjTBqEPZ2l5ZXVtPbOR3dza3tnN7e03dRgrQhsk5KFq+1hTziRtGGY4bUeKYuFz2vJHl2m9dUeVZqG8MeOIegIPJAsYwcai23ph3BWsD+9Perk8Kp4ht1ouQ1REyC1VXGuq1YqF0LUkVR7MVe/lPrv9kMSCSkM41rrjosh4CVaGEU4n2W6saYTJCA9ox1qJBdVeMr14Ao8t6cMgVPZJA6f050SChdZj4dtOgc1QL9ZS+GfNFwubTVDxEiaj2FBJZouDmEMTwjQO2GeKEsPH1mCimL0dkiFWmBgbWtaG8v1z+L9pnhZdVHSvS/naxTyeDDgER6AAXHAOauAK1EEDECDBI3gCz86D8+K8Om+z1iVnPnMAfsl5/wJZI5cV</latexit>
Region-wise model
0 1
0
0 0
01 1
1 1
Edward
Pyro
Prob Torch
BayesFlow
/ ( )
- 5. !5
( )
(2005 2011)
(2007 2011)
(2018 )
AIP iPS (2018 )
( )
(2005 2011) (2007 2011)
JST CREST (2017 )
WPI (WPI-ICReDD) (2018 )
JST (2015 2018)
:
- 13. = ( )
!11
Get weight(g) and height(cm)
5 6.25 7.5 8.75 10
90112.5135157.5180
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weight(g)
height(cm)
Apple
Orange
- 14. = ( )
!11
Get weight(g) and height(cm)
5 6.25 7.5 8.75 10
90112.5135157.5180
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weight(g)
height(cm)
Apple
Orange
- 15. = ( )
!11
Get weight(g) and height(cm)
5 6.25 7.5 8.75 10
90112.5135157.5180
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weight(g)
height(cm)
Apple
Orange
- 16. = ( )
!11
Get weight(g) and height(cm)
5 6.25 7.5 8.75 10
90112.5135157.5180
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weight(g)
height(cm)
Apple
Orange
- 17. = ( )
!11
Get weight(g) and height(cm)
5 6.25 7.5 8.75 10
90112.5135157.5180
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weight(g)
height(cm)
Apple
Orange
- 18. = ( )
!11
Get weight(g) and height(cm)
5 6.25 7.5 8.75 10
90112.5135157.5180
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weight(g)
height(cm)
Apple
Orange
- 19. = ( )
!11
Get weight(g) and height(cm)
5 6.25 7.5 8.75 10
90112.5135157.5180
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weight(g)
height(cm)
Apple
Orange
