Supplementary Information: TARTARUS: Practical and Realistic Benchmarks for Inverse Molecular Design

Traditionally, property-guided optimization has relied on expert intuition [1] and several rounds of trial, error, and human-inspired optimization, occasionally supported by computer simulations. Alternatively, computer-assisted approaches have employed virtual screening [2] or optimization algorithms such as genetic algorithms (GAs) [3-5]. More recently, with the surge of deep learning, deep generative models have emerged, specifically designed to operate in chemical space and tackle inverse molecular design [6-8]. This has led to the development of numerous algorithmic approaches for this purpose, with the most popular including variational autoencoders (VAEs) [9, 10], generative adversarial networks (GANs) [11, 12], and reinforcement learning (RL) [13, 14].