PublicationsAutomated patent extraction powers generative modeling in focused chemical spaces2024/10/17Subramanian, A.; Greenman, K. P.; Gervaix, A.; Yang, T.; Gomez-Bombarelli, R.* Digital Discovery 2023, 2, 1006
PublicationsReversible O–O Bond Scission and O2 Evolution at MOF-Supported Tetramanganese Clusters2024/10/17He, X.; Yang, T.; Iliescu, A.; Arguilla, M. Q.; Chen, T.; Kulik, H. J.; Dincă, M.* J. Am. Chem. Soc. 2023, 145, 16872
PublicationsFormation of the N≡N Triple Bond from Reductive Coupling of a Paramagnetic Diruthenium Nitrido Compo2024/10/17Park, S. V.; Corcos, A. R.; Jambor, A. N.; Yang, T.; Berry, J. F.* J. Am. Chem. Soc. 2022, 144, 3259
PublicationsReusability report: Designing organic photoelectronic molecules with descriptor conditional recurren2024/10/1717. Mohapatra, S.; Yang, T.; Gomez-Bombarelli, R.* Nat. Mach. Intell. 2020, 2, 749
PublicationsActive learning and neural network potentials accelerate molecular screening of ether-based solvate2024/10/17Wang, W.; Yang, T.; Harris, W. H.; Gomez-Bombarelli, R.* Chem. Comm., 2020, 56, 8920.
PublicationsBridging the Homogeneous-Heterogeneous Divide: Modeling Spin for Reactivity in Single Atom Catalysis2024/10/17Liu, F.; Yang, T.; Yang, J.; Xu, E.; Bajaj, A.; Kulik, H. J.* Front. Chem., 2019, 7, 219.
PublicationsDesigning in the Face of Uncertainty: Exploiting Electronic Structure and Machine Learning Models fo2024/10/17Janet, J. P.; Liu, F.; Nandy, A.; Duan, C.; Yang, T.; Lin, S.; Kulik, H. J.* Inorg. Chem., 2019, 58, 10592.
PublicationsA quantitative uncertainty metric controls error in neural network-driven chemical discovery2024/10/17Janet, J. P.; Duan, C.; Yang, T.; Nandy, A.; Kulik, H. J.* Chem. Sci. 2019, 10, 7913.
PublicationsComparison of Reactivity and Enantioselectivity between Chiral Bimetallic Catalysts: Bismuth–Rhodium2024/10/17Ren, Z.; Sunderland, T. L.; Tortoreto, C.; Yang, T.; Berry, J. F.;* Musaev, D. G.;* Davies, H. M. L.* ACS Catal. 2018, 8, 10676.
PublicationsHigh-Valent Manganese–Oxo Valence Tautomers and the Influence of Lewis/Brönsted Acids on C–H Bond Cl2024/10/17Baglia, R. A.; Krest, C. M.; Yang, T.; Leeladee, P.; Goldberg, D. P.* Inorg. Chem. 2016, 55, 10800
PublicationsA Synthetic Oxygen Atom Transfer Photocycle from a Diruthenium Oxyanion Complex2024/10/17Corcos, A. R.; Pap, J. S.; Yang. T.; Berry, J. F.* J. Am. Chem. Soc. 2016, 138, 10032.
PublicationsOxygen-Atom Transfer Reactivity of Axially Ligated Mn(V)–Oxo Complexes: Evidence for Enhanced Electr2024/10/17Neu, H. M.; Yang, T.; Baglia, R. A.; Yosca, T. H.; Green, M. T.; Quesne, M. G.; de Visser, S. P.;* Goldberg, D. P.* J. Am. Chem. Soc. 2014, 136, 13845.