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Currently, deep learning has advanced by leaps and bounds. However, the proposed techniques still lack an efficient exploration of the large chemical space. Most of these methods explore a small fragment of the chemical space of known drugs, if the desired molecules were not found, the process ends. In this work, we introduce a curiosity-driven method to force the model to navigate many parts of the chemical space, therefore, achieving higher desirability and diversity as well. At first, we train a recurrent neural network-based general molecular generator (G), then we fine-tune G to maximize curiosity and desirability. We define curiosity as the Tanimoto similarity between two generated molecules, a first molecule generated by G, and a second one generated by a copy of G (Gcopy). We only backpropagate the loss through G while keeping Gcopy unchanged. We benchmarked our approach against two desirable chemical properties related to drug-likeness and showed that the discovered chemical space can be significantly expanded, thus, discovering a higher number of desirable molecules with more diversity and potentially easier to synthesize.

Curiosity as a Self-Supervised Method to Improve Exploration in De Novo Drug Design