3 papers
cs.LG2026
A Systematic Evaluation of Molecular Mixture Behavior Prediction
Roel J. Leenhouts, Nathan K. Morgan, William Green +2
Machine learning for molecular property prediction has focused largely on pure compounds, even though many practical applications depend on mixtures with intermolecular interaction…
cs.LG2026
Deep Learning Foundation Models from Classical Molecular Descriptors
Jackson W. Burns, Akshat Shirish Zalte, Charlles R. A. Abreu +4
Fast and accurate data-driven prediction of molecular properties is pivotal to scientific advancements across myriad chemical domains. Deep learning methods have recently garnered…
cs.LG2025
Generalizable, Fast, and Accurate DeepQSPR with fastprop
Jackson Burns, William Green
Quantitative Structure Property Relationship studies aim to define a mapping between molecular structure and arbitrary quantities of interest. This was historically accomplished vi…