The challenge of balancing model sensitivity and robustness in predicting yields: a benchmarking study of amide coupling reactions

<p dir="ltr">This journal contribution is published Open Access by the publisher. Follow the DOI link to retrieve a copy of the full text. </p><p dir="ltr">The authors acknowledge Dr Matt Sigman, Dr Conner Coley and Dr Jules Schleinitz for stimulating discussions, and Dr Guilian Luchini and Dr Robert Paton for helping with the steric descriptors. This work was supported by the National Science Foundation (NSF) through the Center for Computer Assisted Synthesis (C-CAS) CHE-2202693 award. This work used the Expanse supercomputer at SDSC through allocation CHE200122 from the Advanced Cyberinfrastructure Coordination Ecosystem: Services & Support (ACCESS) program, which is supported by NSF grants #2138259, #2138286, #2138307, #2137603, and #2138296.</p>