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Autonomous, multiproperty-driven molecular discovery: From predictions to measurements and back.
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, Gómez-Bombarelli R, Green WH, Jensen KF. Koscher BA, et al. Among authors: greenman kp. Science. 2023 Dec 22;382(6677):eadi1407. doi: 10.1126/science.adi1407. Epub 2023 Dec 22. Science. 2023. PMID: 38127734
Chemprop: A Machine Learning Package for Chemical Property Prediction.
Heid E, Greenman KP, Chung Y, Li SC, Graff DE, Vermeire FH, Wu H, Green WH, McGill CJ. Heid E, et al. Among authors: greenman kp. J Chem Inf Model. 2024 Jan 8;64(1):9-17. doi: 10.1021/acs.jcim.3c01250. Epub 2023 Dec 26. J Chem Inf Model. 2024. PMID: 38147829 Free PMC article.