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2020 – today
- 2024
[j4]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): 9-17 (2024)- 2023
- [i3]Jenna C. Fromer, David E. Graff, Connor W. Coley:
Pareto Optimization to Accelerate Multi-Objective Virtual Screening. CoRR abs/2310.10598 (2023) - 2022
- [j3]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): 3854-3862 (2022) - [j2]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): 4660-4671 (2022) - [j1]David E. Graff, Connor W. Coley:
pyscreener: A Python Wrapper for Computational Docking Software. J. Open Source Softw. 7(71): 3950 (2022) - [i2]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 abs/2205.01753 (2022) - 2020
- [i1]David E. Graff, Eugene I. Shakhnovich, Connor W. Coley:
Accelerating high-throughput virtual screening through molecular pool-based active learning. CoRR abs/2012.07127 (2020)
Coauthor Index
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