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cs.LG2024★ 1 cited
Sampling Out-of-Distribution Chemical Spaces via Bayesian Flow
Nianze Tao, Minori Abe
Generating novel molecules with higher properties than the training space, namely the out-of-distribution generation, is important for de novo drug design. However, it is not easy…
cs.LG2024★ 5 cited
A Bayesian Flow Network Framework for Chemistry Tasks
Nianze Tao, Minori Abe
In this work, we introduce ChemBFN, a language model that handles chemistry tasks based on Bayesian flow networks working on discrete data. A new accuracy schedule is proposed to i…