Proto-Yield
Proto-Yield is an encoder-agnostic prototype network that models reactions as occurring in one of three yield regimes: high, medium, or low. Without access to full reaction processes, Proto-Yield learns to infer latent regimes and their associated yield distributions from noisy, incomplete training data.
Publications
Guo, K.; Liu, Z.; Guo, Z.; Nan, B.; Isayev, O.; Chawla, N. V.; Wiest, O.; Zhang, X. Proto-Yield: An Uncertainty-Aware Prototype Network for Yield Prediction in Real-world Chemical Reactions 34th ACM Intl. Conf. Inf. Knowl. Man. (CIKM’25) 2025, 791–805. https://doi.org/10.1145/3746252.3761323