Hyperdimensional fingerprints use algebraic operations on high-dimensional vectors to create training-free molecular representations that preserve similarity better than Morgan fingerprints at low dimensions and improve downstream tasks like property prediction and Bayesian optimization.
M.et al.A deep learning approach to antibiotic discovery.Cell180, 688–702.e13 (2020)
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Hyper-Dimensional Fingerprints as Molecular Representations
Hyperdimensional fingerprints use algebraic operations on high-dimensional vectors to create training-free molecular representations that preserve similarity better than Morgan fingerprints at low dimensions and improve downstream tasks like property prediction and Bayesian optimization.