Exploring Chemical Space with Score-based Out-of-distribution Generation. (arXiv:2206.07632v1 [q-bio.BM])

A well-known limitation of existing works on molecule generation is that the
generated molecules highly resemble those in the training set. To generate
truly novel molecules with completely different structures that may have even
better properties than known molecules for de novo drug discovery, more
powerful exploration in the chemical space is necessary. To this end, we
propose Molecular Out-Of-distribution Diffusion (MOOD), a novel score-based
diffusion scheme that incorporates out-of-distribution (OOD) control in the
generative stochastic differential equation (SDE) with …

arxiv bio distribution generation space