3 papers
cs.LG2025
Graph Data Modeling: Molecules, Proteins, & Chemical Processes
José Manuel Barraza-Chavez, Rana A. Barghout, Ricardo Almada-Monter +3
Graphs are central to the chemical sciences, providing a natural language to describe molecules, proteins, reactions, and industrial processes. They capture interactions and struct…
cs.LG2025
Advancing Molecular Machine Learning Representations with Stereoelectronics-Infused Molecular Graphs
Daniil A. Boiko, Thiago Reschützegger, Benjamin Sanchez-Lengeling +2
Molecular representation is a critical element in our understanding of the physical world and the foundation for modern molecular machine learning. Previous molecular machine learn…
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…