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Fig. 2 | BMC Bioinformatics

Fig. 2

From: Sculpting molecules in text-3D space: a flexible substructure aware framework for text-oriented molecular optimization

Fig. 2

Exemplary prompt-driven molecule optimizations: a the highest occupied molecular orbital (HOMO) energy optimization, b the lowest unoccupied molecular orbital (LUMO) energy optimization, c the HOMO-LUMO energy gap optimization, d the water solubility optimization, (e) the polarity optimization, f the water solubility and polarity multi-objective optimization. Prompts shown in the figure are simplified and exact prompts used in experiments can be found in Table 2

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BMC Bioinformatics

ISSN: 1471-2105

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