Charles McGill - Publications

2014-2019 Chemical and Biomolecular Engineering North Carolina State University, Raleigh, NC 

6 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Heid E, Greenman KP, Chung Y, Li SC, Graff DE, Vermeire FH, Wu H, Green WH, McGill CJ. Chemprop: A Machine Learning Package for Chemical Property Prediction. Journal of Chemical Information and Modeling. 64: 9-17. PMID 38147829 DOI: 10.1021/acs.jcim.3c01250  0.644
2023 Koscher BA, Canty RB, McDonald MA, Greenman KP, McGill CJ, Bilodeau CL, Jin W, Wu H, Vermeire FH, Jin B, Hart T, Kulesza T, Li SC, Jaakkola TS, Barzilay R, et al. Autonomous, multiproperty-driven molecular discovery: From predictions to measurements and back. Science (New York, N.Y.). 382: eadi1407. PMID 38127734 DOI: 10.1126/science.adi1407  0.673
2023 Heid E, McGill CJ, Vermeire FH, Green WH. Characterizing Uncertainty in Machine Learning for Chemistry. Journal of Chemical Information and Modeling. PMID 37338239 DOI: 10.1021/acs.jcim.3c00373  0.724
2021 Clark JA, Thacker PJ, McGill CJ, Miles JR, Westmoreland PR, Efimenko K, Genzer J, Santiso EE. DFT Analysis of Organotin Catalytic Mechanisms in Dehydration Esterification Reactions for Terephthalic Acid and 2,2,4,4-Tetramethyl-1,3-cyclobutanediol. The Journal of Physical Chemistry. A. PMID 34101445 DOI: 10.1021/acs.jpca.1c00850  0.583
2021 McGill C, Forsuelo M, Guan Y, Green WH. Predicting Infrared Spectra with Message Passing Neural Networks. Journal of Chemical Information and Modeling. PMID 34048221 DOI: 10.1021/acs.jcim.1c00055  0.614
2018 McGill CJ, Westmoreland PR. Monosaccharide Isomer Interconversions Become Significant at High Temperatures. The Journal of Physical Chemistry. A. PMID 30484643 DOI: 10.1021/Acs.Jpca.8B07217  0.589
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