oracle、oracle functions、oracle calls

However, most GAs select mutation and crossover operations randomly [16], leading to significant variance between independent runs. Especially in SBDD, when the oracle functions are expensive molecular simulations, it is resource-consuming to ensure stability by running multiple times. Further, most current combinatorial methods are designed for general-purpose molecular optimization and simply use a docking simulation as an oracle. It is challenging to leverage the structure of proteins in these methods, and we need to start from scratch whenever we change a protein target, even though the physics of ligand-protein interaction is shared. Ignoring the shared information across tasks leads to unnecessary exploration steps and, thus, demands for many more oracle calls, which require expensive and unnecessary simulations.

General molecular design algorithms often use general black-box oracle functions, and some are only tested with trivial or self-designed oracles. For example, using penalized octanol-water partition coefficient (LogP) as the oracle function, it grows monotonically with the number of carbons, and thus there exists a trivial policy to optimize LogP. These oracles do not reflect the challenges of real drug discovery, and those algorithms have limited value for pharmaceutical discovery.

Oracle

• Oracle 通常指一个能够提供关于系统状态或解决方案质量的准确信息的系统或服务。

Oracle Functions

• Oracle Functions 是实现 Oracle 能力的具体数学或计算函数。这些函数可以是基于物理的模拟（如分子对接模拟）、经验式评价方法，或者其他类型的生物信息学或化学信息学模型。它们用于评估特定分子设计的有效性或潜在的药理特性。【就是求分子性质的某个函数或者模型】

Oracle Calls

• Oracle Calls 指的是对 Oracle 函数的调用。

Reinforced Genetic Algorithm for Structure-based Drug Design