2 citations · 3 across the 2 of their papers we have counts for
4 papers
On the Selectivity of Generative Models in Structure-Based Drug Design
Ella Miray Rajaonson, Jungyoon Lee, William Chau +5
Designing small-molecule drugs that selectively bind to a target protein while avoiding unintended interactions with other proteins is essential for reducing side effects that cont…
CheMixHub: Datasets and Benchmarks for Chemical Mixture Property Prediction
Ella Miray Rajaonson, Mahyar Rajabi Kochi, Luis Martin Mejia Mendoza +2
Developing improved predictive models for multi-molecular systems is crucial, as nearly every chemical product used results from a mixture of chemicals. While being a vital part of…
Bayesian Optimization for General Reaction Conditions
Stefan P. Schmid, Ella Miray Rajaonson, Cher Tian Ser +6
General chemical reaction conditions that achieve consistently high performance across multiple substrates are important for practical applications such as library synthesis and hi…
From Molecules to Mixtures: Learning Representations of Olfactory Mixture Similarity using Inductive Biases
Gary Tom, Cher Tian Ser, Ella M. Rajaonson +4
Olfaction -- how molecules are perceived as odors to humans -- remains poorly understood. Recently, the principal odor map (POM) was introduced to digitize the olfactory properties…