Fig. 2. “Human-in-the-loop” for obtaining corrected score APHC.
a Performance of different algorithms (i.e., LR: linear regression; NN: nearest neighbor; RF: random forest; SVM: support vector machine) with different numbers of training datasets (i.e., 1,000, 5,000, and 10,000). b Training and testing performance of ML model trained with SVM and 10,000 data using one-hot representation. The color scale indicates the density of the data points. c Error distribution with respect to simulated AP value (APsim). d First batch: ranking of experimentally selected peptides with respect to APprd and APH, and accuracy of resulted Cg,1. The Chi-square statistic test (single-sided test) has been performed, with the null hypothesis that the proportion of hydrogel-forming peptides in the population of top 8000 APH score is larger or equal to 61.5%, with a degree of freedom of 1 and significance level of 0.05. e Second batch: ranking of experimentally selected peptides with respect to APH and APHC,1, and accuracy of results in Cg,2. The Chi-square statistic test (single-sided test) has been performed with a degree of freedom of 1 and a significance level of 0.05. f Third batch: ranking of experimentally selected peptides with respect to APH and APHC,2, and accuracy of resulted Cg,3. The Chi-square statistic test (single-sided test) has been performed with a degree of freedom of 1 and a significance level of 0.05. g Gelation hit rate of experimentally synthesized tetrapeptides within the top 8000 ranking with respect to APH (first batch), APHC,1 (second batch), APHC,2 (third batch), and APHC,3 (final). h The comparison between final gelation hit rates evaluated by APprd, APH, and APHC. i (The Chi-square statistic test (single-sided test) has been performed with a degree of freedom of 1 and significance level of 0.05.) and j Distribution of APHC and APH with respect to logP’ of experimentally synthesized 165 tetrapeptides (blue indicates gelation while red indicates solution) and the complete sequence space of tetrapeptides (gray). k Comparison between the ranking of APHC (r-APHC) and APH (r-APH), where color indicates the absolute difference between r-APHC and r-APH of a single tetrapeptide. l TEM images of WPYY, WWCP, WVII, and IMVV (Inserts: optical images of the corresponding peptide). Source data are provided as a Source Data file.