MOSES Molecule Generation Dataset
Dataset Description
Molecular Sets (MOSES) is a benchmark platform for distribution learning based molecule generation. Within this benchmark, MOSES provides a cleaned dataset of molecules that are ideal of optimization. It is processed from the ZINC Clean Leads dataset.
Task Description
For both distribution learning-based and goal-oriented molecule generation. That is to generate new molecules that has desirable properties measured by some oracles.
Dataset Statistics
1,936,962 molecules, including:
- 1,355,874 in train
- 193,696 in validation
- 387,392 in test
The random split has been made by Therapeutics Data Commons.