Fig. 3
From: Deep-learning-based inverse design model for intelligent discovery of organic molecules
Results of inverse design for generating light-absorbing molecules. Distribution of the simulated maximum light-absorbing wavelength values of the inverse-designed molecules. Target for inverse design: a λmax = 200–300 nm. b λmax = 300–400 nm. c λmax = 400–500 nm. 82.6%, 64.8%, and 45.6% of the designed molecules were within the target ranges for the cases of a, b, and c, respectively. Note that the hit rates reached 96.0%, 95.0%, and 80.8% when the acceptance criteria were relaxed by ± 50 nm
