Slide 48
Slide 48 text
ⴓ㶨ךؚٓؿ邌植
explicit Hs
❗
atom features bond features
topology
Molecular Graph
read out
graph-level
output
• sum, mean or max
• attentive pooling
CID 204
• atomic_num (one-hot, 101)
• total_degree (one-hot, 7)
• formal_charge (one-hot, 6)
• chiral_tag (one-hot, 5)
• num_Hs (one-hot, 6)
• hybridization (one-hot, 6)
• is_aromatic (binary, 1)
• atomic_mass (real, 1)
17
edge(bond) features
• no_bond (binary, 1)
• is_single (binary, 1)
• is_double (binary, 1)
• is_triple (binary, 1)
• is_aromatic (binary, 1)
• is_connjugated (binary, 1)
• is_in_ring (binary, 1)
• stereo (one-hot, 7)
17
14
133
node(atom) features
133 features 14 features
$IFN1SPQ
:BOHFUBM
ך暴䗙ꆀך⢽
atoms → nodes
bonds → edges 1
2
1
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
1. ஔෆมੑ
2. ஔಉมੑ
ה挿ה简ד䬄韋⻉
ぐ挿הぐ简ח暴䗙ꆀ➰♷
ֿך殢〾➰ֽך䛬䠐䚍ד
穠卓ָ㢌זְ״ֲח