The design of small molecules with bespoke properties is of central importance to drug discovery. However significant challenges yet remain for computational methods, despite recent advances such as deep recurrent networks and reinforcement learning strategies for sequence generation, and it can be difficult to compare results across different works. This work proposes 19 benchmarks selected by subject experts, expands smaller datasets previously used to approximately 1.1 million training molecules, and explores how to apply new reinforcement learning techniques effectively for molecular design. The benchmarks here, built as OpenAI Gym environments, will be open-sourced to encourage innovation in molecular design algorithms and to enable usage by those without a background in chemistry. Finally, this work explores recent development in reinforcement-learning methods with excellent sample complexity (the A2C and PPO algorithms) and investigates their behavior in molecular generation, demonstrating significant performance gains compared to standard reinforcement learning techniques.
The paper proposes a set of benchmarks for molecular design, and compares different deep models against them. The main contributions of the paper are 19 molecular design benchmarks (with chembl-23 dataset), including two molecular design evaluation criterias and comparison of some deep models using these benchmarks. The paper does not seem to include any method development.
The paper suffers from a lack of focus. Several existing models are discussed to some length, while the benchmarks are introduced quite shortly. The dataset is not very clearly defined: it seems that there are 1.2 million training instance, does this apply for all benchmarks? The paper's title also does not seem to fit: this feels like a survey paper, which is not reflected in the title. Biologically lots of important atoms are excluded from the dataset, for instance natrium, calcium and kalium. I don't see any reason to exlude these. What does "biological activities on 11538 targets" mean? 
The paper discussed molecular generation and reinforcement learning, but it is somewhat unclear how it relates to the proposed dataset since a standard training/test setting is used. Are the test molecules somehow generated in a directed or undirected fashion? Shouldn't there also be experiments on comparing ways to generate suitable molecules, and how well they match the proposed criterion? There should be benchmarks for predicting molecular properties (standard regression), and for generating molecules with certain properties. Currently it's unclear which type of problems are solved here.
Table 1 lists 5 models, while fig 3 contains 7, why the discrepancy? In table 1 the plotted runs seem to differ a lot from average results (e.g. -0.43 to 0.15, or 0.32 to 0.83). Variances should be added, and preferably more than 3 initialisations used.
Overall this is an interesting paper, but does not have any methodological contribution, and there is also few insightful results about the compared methods, nor is there meaningful analysis of the problem domain of molecules either.