The customization of the interfaced learners includes, for example, descriptor scaling, optimization of model hyper-parameters and appropriate stopping criteria.
For example, descriptor PS00100, which represents the sequence pattern commonly found at the active site of chloramphenicol acetyltransferase, can be written as Q-[LIV]-H-H-[SA]-x(2 -D-G-[FY]-H.
For example, those descriptors in our scale with logits between 0 and 1 are mostly CEFR descriptors from B1 to C1; none of the level A descriptors have appeared in that range.
For the ease of example, molecular descriptors [27] and fingerprints [28, 29] are widely used methods that enable quantitative representation of chemical structures.
For example, the descriptors used in this study characterize whether two compounds share similar physic-chemical properties, while fingerprints more focus on the 2D structure similarity, leading to that an individual model could only capture part of the relationship.
For example, using descriptors E = 0.730, S = 0.90, A = 0.59, B = 0.40, V = 0.9317 for benzoic acid (and using d = 0.001), we can make several benzoic acid-specific solvent replacement recommendations, see Table 4.
For example, GSFRAG descriptors identify specific chemical motives such as the size of a ring, or the length of linear connections; ET-States descriptors describe patterns in the connection of specific atoms with each other and geometrical descriptors are designed to capture patterns in the overall topology of the molecule.
For example, eyebrow descriptors "furrowed," "scrunched," "contracted," and "tense" were narrowed to "furrowed".
Images supposed to be positive are subsequently classified by a classification system that discriminates true- from false-positive images by using different features (for example, morphological descriptors that provide information on shape and intensity of presumed kinetoplast).
Intuitively, if for example, the descriptors are binary indicators of specific structural features in each small molecule and proteins, then the product of two such features indicates that both the small molecule and the target carry specific features, which may be strongly correlated with the fact that they interact.
