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Utilizing Low-Dimensional Molecular Embeddings for Rapid Chemical Similarity Search

By Kathryn Kirchoff and others
Nearest neighbor-based similarity searching is a common task in chemistry, with notable use cases in drug discovery. Yet, some of the most commonly used approaches for this task still leverage a brute-force approach. In practice this can be computationally costly and overly time-consuming, due in part to the sheer size... Show more
February 12, 2024
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Utilizing Low-Dimensional Molecular Embeddings for Rapid Chemical Similarity Search
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