Data sparseness is a major limiting factor for deep machine learning. In the natural sciences, data distributions are heterogeneous. For instance, in chemistry and early-phase drug discovery, compound ...
We investigate the potential of graph neural networks (GNNs) for transfer learning and improved molecular property prediction in the context of funnels or screening cascades characteristic of drug ...
Mingai Li, received her B.Sc. degree and M.Sc. degree from Daqing Petroleum Institute, Heilongjiang, China, in 1987 and 1990 respectively, and Ph.D. degree from Beijing University of Technology, ...
A strategy borrowed from generative AI — train cheaply on the familiar, then fine-tune on the hard problem — can cut the number of expensive physics simulations needed by nearly a factor of ten. But a ...