IEEE Computational Intelligence Magazine - May 2022 - 23

property densities of generated molecules. The computed 1D
Wasserstein-1 distance between a property distribution against
the test set (Figure 5 - MOSES(0)) enables us to visually and
quantitatively examine distributional differences. From Figure
5, one can observe that the QED, SAS, and logP distribution
plots of samples generated by CharRNN, AAE, VAE, and
JT-VAE are highly aligned to the test set, while DEL has shown
to distinctively shift these distributions to more optimal benchmark
scores. This corroborates with our prediction of designing
this data-model co-evolution model.
D. Ablation Studies
By default, DEL uses the property predictor for latent representation
regularization, fine-tunes FragVAE using new population
2
4
0.2
0.2
0.4
0.25
0.50 0.75
QED
ZINC
Atoms
20
10
20
10
CF NO Other
2
0.25
0.5
QED
PCBA
Atoms
20
10
20
0.75
10
0.5
1
2.5
SAS
ZINC DEL(1) DEL(5) DEL(F)
Single Double
(b)
Triple
1 246 -10 -5 05 10
SAS
LOGP
DEL(1) DEL(5) DEL(F)
(a)
Bonds
2
1
00 0
ZINC DEL(1) DEL(5) DEL(F)
ZINC DEL(1) DEL(5) DEL(F)
Tri Quad Pent Hex
Rings
0.2
0.0
5 7.5 10 -10 -5 05 10
LOGP
DEL(1) DEL(5) DEL(F)
(c)
Bonds
2
Rings
00 0
PCBA DEL(1) DEL(5) DEL(F)
CF NO Other
PCBA DEL(1) DEL(5) DEL(F)
Single Double
(d)
Triple
b = 00104 "
PCBA DEL(1) DEL(5) DEL(F)
Tri Quad Pent Hex
FIGURE 4 Property & structural feature distributions of DEL populations (. ., a 14 ). " =
(a) Property distributions over ZINC.
(b) Structural feature distributions over ZINC. (c) Property distributions over PCBA. (d) Structural feature distributions over PCBA.
MAY 2022 | IEEE COMPUTATIONAL INTELLIGENCE MAGAZINE 23

IEEE Computational Intelligence Magazine - May 2022

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