David E. Graff

Publication Activity (10 Years)

Years Active: 2020-2024
Publications (10 Years): 7

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J. Chem. Inf. Model.

J. Open Source Softw.

Publications

Esther Heid, Kevin P. Greenman, Yunsie Chung, Shih-Cheng Li, David E. Graff, Florence H. Vermeire, Haoyang Wu, William H. Green Jr., Charles McGill
Chemprop: A Machine Learning Package for Chemical Property Prediction. J. Chem. Inf. Model. 64 (1) (2024)
Jenna C. Fromer, David E. Graff, Connor W. Coley
Pareto Optimization to Accelerate Multi-Objective Virtual Screening. CoRR (2023)
David E. Graff, Matteo Aldeghi, Joseph A. Morrone, Kirk E. Jordan, Edward O. Pyzer-Knapp, Connor W. Coley
Self-focusing virtual screening with active design space pruning. CoRR (2022)
David E. Graff, Matteo Aldeghi, Joseph A. Morrone, Kirk E. Jordan, Edward O. Pyzer-Knapp, Connor W. Coley
Self-Focusing Virtual Screening with Active Design Space Pruning. J. Chem. Inf. Model. 62 (16) (2022)
Matteo Aldeghi, David E. Graff, Nathan C. Frey, Joseph A. Morrone, Edward O. Pyzer-Knapp, Kirk E. Jordan, Connor W. Coley
Roughness of Molecular Property Landscapes and Its Impact on Modellability. J. Chem. Inf. Model. 62 (19) (2022)
David E. Graff, Connor W. Coley
pyscreener: A Python Wrapper for Computational Docking Software. J. Open Source Softw. 7 (71) (2022)
David E. Graff, Eugene I. Shakhnovich, Connor W. Coley
Accelerating high-throughput virtual screening through molecular pool-based active learning. CoRR (2020)