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All three, in sync
01
Electrolyte-GPT — generate
unconditioned
sample
—
MW
—
logP
—
02
Lead non-fluorinated solvents
Nat. Commun. 2025
1-ethoxy-4-methoxybutane
CCOCCCCOC
—
methoxycyclopentane
COC1CCCC1
—
render
ball-stick · auto-rotate
geom
MMFF94 (RDKit)
03
1 ns GROMACS mixture MD
298 K · OPLS-AA
step
—
box
—
atoms
—
SIM TIME
0.000 ns
frames
—
speed
2×