arXiv Machine Learning July 24, 2026 By Aaron Feller, Kris Deibler, Maxim Secor

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

Read the original on arXiv Machine Learning →

arXiv:2607. 21561v1 Announce Type: new Abstract: Molecular property prediction from structure often uses a single representative conformation, even though many molecules exist as conformational ensembles in solution.

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EnsembleEGNN: Set-Based Graph Learning for Thermodynamic Ensembles of Cyclic Peptides

ProtScape: A molecular structure and energy-aware representation for protein conformation generation

Learning the Neighborhood: Contrast-Free Multimodal Self-Supervised Molecular Graph Pretraining

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