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161.
Yiming Mo Yanfei Guan Pritha Verma Jiang Guo Mike E. Fortunato Zhaohong Lu Connor W. Coley Klavs F. Jensen 《Chemical science》2021,12(4):1469
With recent advances in the computer-aided synthesis planning (CASP) powered by data science and machine learning, modern CASP programs can rapidly identify thousands of potential pathways for a given target molecule. However, the lack of a holistic pathway evaluation mechanism makes it challenging to systematically prioritize strategic pathways except for using some simple heuristics. Herein, we introduce a data-driven approach to evaluate the relative strategic levels of retrosynthesis pathways using a dynamic tree-structured long short-term memory (tree-LSTM) model. We first curated a retrosynthesis pathway database, containing 238k patent-extracted pathways along with ∼55 M artificial pathways generated from an open-source CASP program, ASKCOS. The tree-LSTM model was trained to differentiate patent-extracted and artificial pathways with the same target molecule in order to learn the strategic relationship among single-step reactions within the patent-extracted pathways. The model achieved a top-1 ranking accuracy of 79.1% to recognize patent-extracted pathways. In addition, the trained tree-LSTM model learned to encode pathway-level information into a representative latent vector, which can facilitate clustering similar pathways to help illustrate strategically diverse pathways generated from CASP programs.Tree-structured long short-term memory neural model learns to understand the retrosynthesis design strategies from patent-extracted retrosynthetic pathway data. 相似文献
162.
G. Wu R. M. Izatt M. L. Bruening W. Jiang H. Azab K. E. Krakowiak J. S. Bradshaw 《Journal of inclusion phenomena and macrocyclic chemistry》1992,13(2):121-127
The aqueous protonation and anion-binding SeO
2
–/4
SO
2–
4
, and NO
–
3
) constants of the macrocyclic polyamine ligand, dipyridino-hexaaza-28-crown-8(L), were measured in 0.1M KCl using a potentiometric titration technique. The protonation sequence of the aza groups of L was studied in D2O from the chemical shifts of the nonlabile protons so as to find the charge distribution geometry as a function of pD. The study indicates that in 0.1M KC1 fully protonated L forms stable l: 1 complexes with SeO
2–
4
(logK=3.68) and SO
2–
4
(logK=3.55), but not with NO
–
3
(logK < l.5). All of the amine pK values were above 6.3, thus allowing the use of the protonated form of this ligand over a wide pH range. 相似文献
163.
164.
Bai JZ Bardon O Blum I Breakstone A Burnett T Chen GP Chen HF Chen J Chen SJ Chen SM Chen Y Chen YB Chen YQ Cheng BS Cowan RF Cui HC Cui XZ Ding HL Du ZZ Dunwoodie W Fan XL Fang J Fero M Gao CS Gao ML Gao SQ Gao WX Gratton P Gu JH Gu SD Gu WX Gu YF Guo YN Han SW Han Y Harris FA Hatanaka M He J He KR He M Hitlin DG Hu GY Hu HB Hu T Hu XQ Huang DQ Huang YZ Izen JM Jia QP Jiang CH Jin Y Jones L Kang SH Kelsey MH Kim BK Lai YF Lan HB Lang PF Lankford A Li F Li J Li PQ Li Q Li RB 《Physical review D: Particles and fields》1995,52(7):3781-3784
165.
Jeffrey Axten Jennifer Troy Peter Jiang Mendel Trachtman Charles W. Bock 《Structural chemistry》1994,5(2):99-108
Ab initio molecular orbital calculations are used to study the modified Schlenk equilibrium: 2RMgCl (RMgCl)2 MgR2 + MgCl2 Mg(Cl2)MgR2 with R=H and CH3. In the absence of any solvents, calculations indicate that the formation of the various possible bridged dimers (RMgCl)2 is substantially exothermic. However, using dimethylether as a model solvent, we show that the formation of the dimer (Me2O)(CH3)Mg(Cl2)Mg(CH3)(OMe2) is exothermic only when entropic effects are included. 相似文献
166.
Integrable systems of NLS type in 2+1 dimensions are studied in three ways: their special solutions by Lie point symmetries, breaking-solutions by the ISM, as well as the non-isospectral problems.Department of Mathematics, Statistics and Computing Science, University of New England, Armidale N.S.W. 2351, Australia. E-mail: zhuhan@neumann.une.edu.au, xhe@metz.une.edu.au Translated from Teoreticheskaya i Matematicheskaya Fizika, Vol. 99, No. 3, pp. 382–389, June, 1994. 相似文献
167.
On the Global Stability of Cooperative Systems 总被引:7,自引:0,他引:7
Suppose that F is a C1 cooperative vector field on X, whereX = Rn or Int , or [[p, q]].We prove that the unique equilibrium of F is globally asymptoticallystable if and only if every forward semi-orbit has compact closurein X. 相似文献
168.
169.
170.