Figure 2. Quality of generated structures. (a) Energy difference and RMSD versus the number of function evaluations (nfe), with means, medians and interquartile ranges. (b) Error distributions at 5 and 100 nfe. (c) Ground-truth structures (upper row) and (IMAGE)

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Figure 2. Quality of generated structures. (a) Energy difference and RMSD versus the number of function evaluations (nfe), with means, medians and interquartile ranges. (b) Error distributions at 5 and 100 nfe. (c) Ground-truth structures (upper row) and

Caption

Figure 2. Quality of generated structures. (a) Energy difference and RMSD versus the number of function evaluations (nfe), with means, medians and interquartile ranges. (b) Error distributions at 5 and 100 nfe. (c) Ground-truth structures (upper row) and generated structures (lower row) for representative molecules. Energy differences are in kcal mol⁻¹ atom⁻¹ and RMSD is in Å. Credit: AtomFlow research team.

Credit

Enji Li, Siyu Hu, Xiao Tian, Wentao Zhang, Tao Liu, Linwang Wang and Weile Jia

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