Conformal Prediction for Molecular Conformers

Sunstella 2023 Summer Research Camp Submission11 Authors

15 Jun 2023 (modified: 22 Jun 2023)Sunstella 2023 Summer Research Camp SubmissionEveryoneRevisions
Keywords: Generation, Conformal Prediction, Molecule Conformer
TL;DR: Molecule conformal generation with statistical guarantees on properties of generated conformers.
Abstract: Predicting molecular conformation is an important cheminformatics task due to the impact that the 3D conformer of a molecule has on its properties. In this work, we are working towards generating a set of conformers for a given molecule with statistical guarantees on particular properties, such as energy, of the generated conformers. This work is the first of its kind to introduce conformal prediction for conformer generation with existing conformer generation methods addressing issues related to limited sampling of the energy landscape and validity of the generated conformers.
Submission Number: 11