Papers by Yaorui Shi
ReactXT: Understanding Molecular “Reaction-ship” via Reaction-Contextualized Molecule-Text Pretraining (2024.findings-acl)
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Zhiyuan Liu, Yaorui Shi, An Zhang, Sihang Li, Enzhi Zhang, Xiang Wang, Kenji Kawaguchi, Tat-Seng Chua
| Challenge: | Molecular-text modeling is an emerging research field that aims to facilitate molecule-relevant tasks with a textual interface and textual knowledge. |
| Approach: | They propose a new method for reaction-text modeling that uses three types of input contexts to incrementally pretrain LMs. |
| Outcome: | The proposed method improves experimental procedure prediction and molecule captioning and offers competitive results in retrosynthesis. |
ReLM: Leveraging Language Models for Enhanced Chemical Reaction Prediction (2023.findings-emnlp)
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| Challenge: | Existing methods for predicting chemical reactions are limited by insufficient training data and inability to utilize textual information. |
| Approach: | They propose a framework that leverages chemical knowledge encoded in language models to assist GNNs, thereby enhancing the accuracy of real-world chemical reaction predictions. |
| Outcome: | The proposed framework improves state-of-the-art GNN-based methods across chemical reaction datasets especially in out-of distribution settings. |