arXiv:2604.27810 · v3
Hyper-Dimensional Fingerprints as Molecular Representations
摘要
Numerical molecular representations underpin virtual screening, property prediction, and materials discovery. Conventional fingerprints are efficient and deterministic but lose structural information through hash-based compression at low dimensionalities, whereas graph neural networks recover expressiveness through compute-intensive, task-specific training. Here, we introduce hyperdimensional fingerprints (HDF), which compose the chemical attributes of atoms and their multi-hop environments through algebraic operations on high-dimensional vectors, producing deterministic representations without any training. Across diverse property-prediction benchmarks, HDF ranks consistently among the best representations across datasets and models. Crucially, HDF encodes structure more efficiently: at low dimensionalities, its distances correlate with graph edit distance more strongly than Morgan fingerprints', yielding effective similarity metrics and competitive nearest-neighbor regression at just 64 components. In Bayesian optimization, HDF-based surrogates are more sample-efficient than Morgan fingerprints with a Tanimoto kernel for most of the tested objectives. These results establish HDF as compact, training-free representations for property prediction, similarity search, and sample-efficient optimization.
作者备注：Code: https://doi.org/10.5281/zenodo.19373621. Supplementary information included as an ancillary file (anc/supplementary.pdf). Revised version after peer review