1 citations · 1 across the 2 of their papers we have counts for
3 papers
cs.LG2026
Graph Learning on Ensembles of Cyclic Peptides: An Investigation of Molecular Ensemble Modeling
Aaron Feller, Kris Deibler, Maxim Secor
Molecular property prediction from structure often uses a single representative conformation, even though many molecules exist as conformational ensembles in solution. We introduce…
q-bio.BM2025★ 1 cited
p2smi: A Python Toolkit for Peptide FASTA-to-SMILES Conversion and Molecular Property Analysis
Aaron L. Feller, Claus O. Wilke
Converting peptide sequences into useful representations for downstream analysis is a common step in computational modeling and cheminformatics. Furthermore, peptide drugs (e.g., S…
physics.chem-ph2023
Prompt Engineering for Transformer-based Chemical Similarity Search Identifies Structurally Distinct Functional Analogues
Clayton W. Kosonocky, Aaron L. Feller, Claus O. Wilke +1
Chemical similarity searches are widely used in-silico methods for identifying new drug-like molecules. These methods have historically relied on structure-based comparisons to com…