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README.md
README.md
 
 
amidation.csv
amidation.csv
 
 
aryl-scope-ligand.csv
aryl-scope-ligand.csv
 
 
cn-processed.csv
cn-processed.csv
 
 
cn-raw.csv
cn-raw.csv
 
 
deoxyf.csv
deoxyf.csv
 
 
deoxyf.png
deoxyf.png
 
 
maldi-amine.csv
maldi-amine.csv
 
 
maldi-bromide.csv
maldi-bromide.csv
 
 
merck-cn.csv
merck-cn.csv
 
 
nib-etoh.csv
nib-etoh.csv
 
 
nib-meoh.csv
nib-meoh.csv
 
 

README.md

Sources for reaction datasets included in this folder.

These datasets are used in the paper: "Reinforcement learning prioritizes general applicability in reaction optimization"

  • amidation.csv
    • amide coupling reaction data we collected
  • aryl-scope-ligand.csv
    • imidazole C-H arylation data we collected
  • cn-processed.csv, cn-raw.csv
    • “Predicting Reaction Performance in C-N Cross-Coupling Using Machine Learning.”
    • Ahneman, D. T.; Estrada, J. G.; Lin, S.; Dreher, S. D.; Doyle, A. G. Science 2018, 360, 186-190.
    • DOI: 10.1126/science.aar5169
    • "cn-raw" is the raw data from publication, "cn-processed" is the processed data (see SI for details)
  • deoxyf.csv
    • “Deoxyfluorination with Sulfonyl Fluorides: Navigating Reaction Space with Machine Learning.”
    • Nielsen, M. K.; Ahneman, D. T.; Riera, O.; Doyle, A. G. J. Am. Chem. Soc. 2018, 140 (15), 5004–5008.
    • DOI: 10.1021/jacs.8b01523
  • maldi-amine.csv, maldi-bromide.csv
    • “Mapping the Dark Space of Chemical Reactions with Extended Nanomole Synthesis and MALDI-TOF MS.”
    • Lin, S.; Dikler, S.; Blincoe, W. D.; Ferguson, R. D.; Sheridan, R. P.; Peng, Z.; Conway, D. V.; Zawatzky, K.; Wang, H.; Cernak, T.; Davies, I. W.; DiRocco, D. A.; Sheng, H.; Welch, C. J.; Dreher, S. D. Science 2018, 361 (6402).
    • DOI: 10.1126/science.aar6236
  • merck-cn.csv
    • “Nanomole-Scale High-Throughput Chemistry for the Synthesis of Complex Molecules.”
    • Santanilla, A. B.; Regalado, E. L.; Pereira, T.; Shevlin, M.; Bateman, K.; Campeau, L.-C.; Schneeweis, J.; Berritt, S.; Shi, Z.-C.; Nantermet, P.; Liu, Y.; Helmy, R.; Welch, C. J.; Vachal, P.; Davies, I. W.; Cernak, T.; Dreher, S. D. Science 2015, 347 (6217), 49–53.
    • DOI: 10.1126/science.1259203
  • nib-etoh.csv, nib-meoh.csv
    • "Advancing Base Metal Catalysis through Data Science: Insight and Predictive Models for Ni-Catalyzed Borylation through Supervised Machine Learning."
    • Stevens, J. M.; Li, J.; Simmons, E. M.; Wisniewski, S. R.; DiSomma, S.; Fraunhoffer, K. J.; Geng, P.; Hao, B.; Jackson, E. W. Organometallics 2022, 41 (14), 1847–1864.
    • DOI: 10.1021/acs.organomet.2c00089
    • "etoh" and "meoh" refers to reactions run in ethanol and methanol respectively.