RxnCLF: Contrastive Transformation-Aware Reaction Foundation Model for Improved Reactivity Prediction

Reaction yield prediction remains challenging because labeled data are scarce and reaction space is both combinatorially large and sparsely populated, limiting the generalization of existing reaction representations.

Reaction yield prediction remains challenging because labeled data are scarce and reaction space is both combinatorially large and sparsely populated, limiting the generalization of existing reaction representations. String-, fingerprint-, and graph-based reaction encodings only…