Author

Kristine Deibler

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Preprint Jul 2026

Graph Learning on Ensembles of Cyclic Peptides: An Investigation of Molecular Ensemble Modeling

It is demonstrated that encoding conformational ensembles into a single thermodynamically informed embedding improves cyclic-peptide property prediction.

Aaron L. Feller, Kristine Deibler, Maxim Secor · 0 citations

Open access Aug 2026

Model Validation Protocols for Machine Learning in Small Molecule Drug Discovery

This work presents a model validation framework consisting of five recommendations that would enable the community to move beyond aggregate metrics toward understanding where and why molecular property prediction models fail, and connects evaluation choices to real-world applications and case studies encountered in pharmaceutical research.

Srijit Seal, Akshat Shirish Zalte, David Alencar Araripe et al. · bioRxiv · 0 citations