Results

Potential relevance of specific fragments to the molecular property. The following are mathematical statistics and mechanism explanations to verify the reliability of obtained attribution fragments.
Statistical description. 365 attribution fragments from 42 different property tasks of four datasets were obtained based on the proposed fragment-based attribution method. As shown in Fig. 3A, 325 (89%) fragments are more sensitive to the corresponding property tasks (the highest difference value reached 0.70), among which 257 single fragments already have a positive contribution, and 68 fragments are combined with fragments of the same task to play important roles jointly. The other 40 (11%) fragments more sensitive to negative have low difference values, and the highest parts are all-around a particular task. The specific calculation method of the "Difference" value for fragment "Sulfur-Nitrogen" bonding was shown in Fig. 3B. The probabilities of matching the 121 positive samples and 23 negative samples split by a new dataset are 0.07 and 0. The difference (0.07=0.07-0) between the two probabilities is considered as the statistical contribution of the fragment "Sulfur-Nitrogen".