. 2023 Dec 20;64(1):42–56. doi: 10.1021/acs.jcim.3c01524

Table 4. Leave-One-Out Cluster Performance of the Gradient Boosting Regression Model Based on DRFP Features^a.

Cluster No.	1	2	3	4	5	6	7	8	9	10	11	12	13	14
RMSE	7.71	8.50	12.97	13.54	4.77	23.66	13.33	7.66	9.15	5.59	4.46	17.90	9.56	7.78
R²	0.90	0.86	0.66	0.73	0.96	0.36	0.76	0.88	0.87	0.96	0.98	0.40	0.84	0.92
Mean yield	28.10	25.19	23.33	53.01	30.31	45.94	58.16	23.04	31.28	38.45	40.38	31.75	21.82	35.77

For the visual representation of the model’s performance, see Supporting Information Figure S8.

Table 4. Leave-One-Out Cluster Performance of the Gradient Boosting Regression Model Based on DRFP Featuresa.