3 papers
cs.LG2025
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…
cs.LG2025
Reflections from the 2024 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry
Yoel Zimmermann, Adib Bazgir, Zartashia Afzal +141
Here, we present the outcomes from the second Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry, which engaged participants across global hyb…
cs.LG2024
Ranking over Regression for Bayesian Optimization and Molecule Selection
Gary Tom, Stanley Lo, Samantha Corapi +2
Bayesian optimization (BO) has become an indispensable tool for autonomous decision-making across diverse applications from autonomous vehicle control to accelerated drug and mater…