Intermolecular Anti-Markovnikov Hydroamination of Unactivated Alkenes with Sulfonamides Enabled by Proton-Coupled Electron Transfer von Zhu, Qilei, Graff, David E, Knowles, Robert R

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Accelerating high-throughput virtual screening through molecular pool-based active learning von Graff, David E, Shakhnovich, Eugene I, Coley, Connor W

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Enantioselective Hydroamination of Alkenes with Sulfonamides Enabled by Proton-Coupled Electron Transfer von Roos, Casey B, Demaerel, Joachim, Graff, David E, Knowles, Robert R

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

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Roughness of Molecular Property Landscapes and Its Impact on Modellability von Aldeghi, Matteo, Graff, David E., Frey, Nathan, Morrone, Joseph A., Pyzer-Knapp, Edward O., Jordan, Kirk E., Coley, Connor W.

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Self-Focusing Virtual Screening with Active Design Space Pruning von Graff, David E., Aldeghi, Matteo, Morrone, Joseph A., Jordan, Kirk E., Pyzer-Knapp, Edward O., Coley, Connor W.

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Pareto optimization to accelerate multi-objective virtual screening von Fromer, Jenna C, Graff, David E, Coley, Connor W

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A physics-inspired approach to the understanding of molecular representations and models von Dicks, Luke, Graff, David E, Jordan, Kirk E, Coley, Connor W, Pyzer-Knapp, Edward O

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Evaluating the roughness of structure-property relationships using pretrained molecular representations von Graff, David E, Pyzer-Knapp, Edward O, Jordan, Kirk E, Shakhnovich, Eugene I, Coley, Connor W

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pyscreener: A Python Wrapper for Computational Docking Software von Graff, David E., Coley, Connor W.

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Chemprop: A Machine Learning Package for Chemical Property Prediction von Heid, Esther, Greenman, Kevin P, Chung, Yunsie, Li, Shih-Cheng, Graff, David E, Vermeire, Florence H, Wu, Haoyang, Green, William H, Mcgill, Charles J

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Enantioselective Hydroamination of Alkenes with Sulfonamides Enabled by Proton-Coupled Electron Transfer von Roos, Casey B, Demaerel, Joachim, Graff, David E, Knowles, Robert R

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Pareto Optimization to Accelerate Multi-Objective Virtual Screening von Fromer, Jenna C, Graff, David E, Coley, Connor W

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pyscreener: A Python Wrapper for Computational Docking Software von Graff, David E, Coley, Connor W

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Evaluating the roughness of structure-property relationships using pretrained molecular representations von Graff, David E, Pyzer-Knapp, Edward O, Jordan, Kirk E, Shakhnovich, Eugene I, Coley, Connor W

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Accelerating high-throughput virtual screening through molecular pool-based active learning von Graff, David E, Shakhnovich, Eugene I, Coley, Connor W

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Roughness of molecular property landscapes and its impact on modellability von Aldeghi, Matteo, Graff, David E, Frey, Nathan, Morrone, Joseph A, Pyzer-Knapp, Edward O, Jordan, Kirk E, Coley, Connor W

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Self-focusing virtual screening with active design space pruning von Graff, David E, Aldeghi, Matteo, Morrone, Joseph A, Jordan, Kirk E, Pyzer-Knapp, Edward O, Coley, Connor W

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Pareto Optimization to Accelerate Multi-Objective Virtual Screening von Fromer, Jenna C, Graff, David E, Coley, Connor W

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Evaluating the roughness of structure-property relationships using pretrained molecular representations von Graff, David E, Pyzer-Knapp, Edward O, Jordan, Kirk E, Shakhnovich, Eugene I, Coley, Connor W

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