Active Flow Expansion for Out-of-Distribution Discovery
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Active Flow Expansion for Out-of-Distribution Discovery: from Theory to Molecules
arXiv:2606.08802v1 Announce Type: new Abstract: Standard flow and diffusion pre-training matches the distribution of available data (e.g., molecules), which often covers only a small fraction of the valid design space. In generative discovery, however, one aims to sample valid new-to-nature designs, assigned negligible probability under, and thus inaccessible to, standard models fitted to the observed data.