Robust out-of-distribution prediction of Buchwald–Hartwig reactions
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Abstract The Buchwald–Hartwig cross-coupling is a cornerstone of modern pharmaceutical synthesis, yet predictive modeling of its outcomes remains constrained by data quality and chemical space coverage. Electronic laboratory notebooks contain heterogeneous, noisy records, while open-source high-throughput experimentation (HTE) datasets are fragmented and narrow in scope, leading to poor model perf
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