Accelerating high-throughput virtual screening through molecular pool-based active learning. - David E. Graff; Eugene I. Shakhnovich; Connor W. Coley (CoRR, 2020)

Roughness of Molecular Property Landscapes and Its Impact on Modellability. - Matteo Aldeghi; David E. Graff; Nathan C. Frey; Joseph A. Morrone; Edward O. Pyzer-Knapp; Kirk E. Jordan; Connor W. Coley (J. Chem. Inf. Model., 2022)

Self-Focusing Virtual Screening with Active Design Space Pruning. - David E. Graff; Matteo Aldeghi; Joseph A. Morrone; Kirk E. Jordan; Edward O. Pyzer-Knapp; Connor W. Coley (J. Chem. Inf. Model., 2022)

pyscreener: A Python Wrapper for Computational Docking Software. - David E. Graff; Connor W. Coley (J. Open Source Softw., 2022)

Pareto Optimization to Accelerate Multi-Objective Virtual Screening. - Jenna C. Fromer; David E. Graff; Connor W. Coley (CoRR, 2023)

Chemprop: A Machine Learning Package for Chemical Property Prediction. - Esther Heid; Kevin P. Greenman; Yunsie Chung; Shih-Cheng Li; David E. Graff; Florence H. Vermeire; Haoyang Wu; William H. Green Jr.; Charles McGill (J. Chem. Inf. Model., 2024)

Challenging reaction prediction models to generalize to novel chemistry. - John Bradshaw; Anji Zhang; Babak A. Mahjour; David E. Graff; Marwin H. S. Segler; Connor W. Coley (CoRR, 2025)