where 𝑧 " is the chemical language model prediction for token 𝑖, 𝑇 is the temperature, and 𝑞 " is the sampling probability of token 𝑖 given by the chemical language model. () . In total, 5000 molecules were randomly selected from each compound set for FCD calculation when possible. A minimum of 2931 molecules was used to compute the FCD to MEGx (i.e., the number of compounds available from MEGx after initial data processing).