most citedUtilizing Low-Dimensional Molecular Embeddings for Rapid Chemical Similarity Search

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stat.ME2023

The N-ary in the Coal Mine: Avoiding Mixture Model Failure with Proper Validation

Travis Maxfield, Joshua Hochuli, James Wellnitz +4

Modeling the properties of chemical mixtures is a difficult but important part of any modeling process intended to be applicable to the often messy and impure phenomena of everyday…