Papers with chemical synthesis
SynKB: Semantic Search for Synthetic Procedures (2022.emnlp-demos)
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| Challenge: | SynKB is an open-source, automatically extracted knowledge base of chemical synthesis protocols. |
| Approach: | They propose to make SynKB available as an open-source tool for chemists . synKB supports more flexible queries about reaction conditions . |
| Outcome: | The proposed open-source tool has higher recall and high precision than proprietary chemistry databases. |
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. |
ActionIE: Action Extraction from Scientific Literature with Programming Languages (2024.acl-long)
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Xianrui Zhong, Yufeng Du, Siru Ouyang, Ming Zhong, Tingfeng Luo, Qirong Ho, Hao Peng, Heng Ji, Jiawei Han
| Challenge: | a method that extracts experimental procedures from human language into actionable sequences in robotics language is challenging given the complexity of the instructions and context-dependent nature of the instruction. |
| Approach: | They propose a method that converts actions written in natural language into Python code that can be easily translated into robotics language. |
| Outcome: | The proposed method can extract experimental procedures from human language into actionable sequences in robotics language. |