Uncertainty-Aware Yield Prediction with Multimodal Molecular Features
Jiayuan Chen, Kehan Guo, Zhen Liu, Olexandr Isayev, Xiangliang Zhang
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Predicting chemical reaction yields is pivotal for efficient chemical synthesis, an area that focuses on the creation of novel compounds for diverse uses.
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@inproceedings{Chen2024,
author = {Chen, Jiayuan and Guo, Kehan and Liu, Zhen and Isayev, Olexandr and Zhang, Xiangliang},
title = {Uncertainty-Aware Yield Prediction with Multimodal Molecular Features},
year = {2024},
booktitle = {AAAI Conference on Artificial Intelligence},
volume = {38},
number = {8},
pages = {8274--8282},
doi = {10.1609/aaai.v38i8.28668},
keywords = {uncertainty quantification, yield prediction, such as molecular fingerprints, SMILES sequences, or molecular graphs, molecular graphs},
researchAreas = {reactions-reactivity},
highlight = {Predicting chemical reaction yields is pivotal for efficient chemical synthesis, an area that focuses on the creation of novel compounds for diverse uses.}
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