Iterative Experimental Design


The interplay of experimental studies with ML methods such as high-throughput optimization lead to a rapid optimization of reactions. C-CAS develops a range of easy-to-use tools such as the EDBO+ optimizer to maximize the information content in experimental design


  • Shen, Y., Borowski, J., Hardy, M., Sarpong, R. Doyle, A., Cernak, T. Automation and computer-assisted planning for chemical synthesis. Nat Rev Methods Primers, 2021, 23, 1.

  • Shields, B.J. ; Stevens, J.; Li, J.; Prarasram, M.; Damani, F.; Martinez Alvaro, J., Janey, J. Adams, R.P., Doyle, A. Bayesian Reaction Optimization as A Tool for Chemical Synthesis. Nature 2021, 590, 89-96.

  • Raghavan, P.; Haas, B.C.; Ruos, M.E.; Schleinitz, J.; Doyle, A.G.; Reisman, S.E.; Sigman, M.S.; Coley, C.W.  Dataset Design for Building Models of Chemical Reactivity. ACS Cent. Sci 2023, 9, ASAP