Fig. 7

Comparison between model implemented our strategies and not after training 10 epochs. The post-processing is conducted on the same model with only utilizing the defined rules or not as the difference. For each model, we sampled 10 molecules at a single optimization timestep and repeat 20 times for a single epoch, the total epoch is set to 10 in our experiment. The upper figure shows that with proper strategies, the navigation of chemical space is feasible in comparison with the collapse model without any constraint