Predictive Chemistry Augmented with Text Retrieval

Explore a groundbreaking approach to enhancing predictive models in chemistry using natural language descriptions in this 57-minute conference talk. Discover TextReact, an innovative method that augments predictive chemistry with text retrieved from scientific literature. Learn how this technique aligns relevant text descriptions with molecular representations of chemical reactions, incorporating an auxiliary masked language model objective during predictor training. Examine the empirical validation of this framework on two critical chemistry tasks: reaction condition recommendation and one-step retrosynthesis. Gain insights into how TextReact significantly outperforms state-of-the-art chemoinformatics models trained solely on molecular data. Delve into the background, methodology, chemistry tasks, training process, results, and ablation analysis of this cutting-edge approach. Conclude with a Q&A session to further understand the implications and potential applications of this innovative technique in the field of predictive chemistry.

1 at 14:30— "The number I remember off the top of my head was between 2000 and 3000" should be corrected to "The number is between 20 and 30"
2 at 21:56— "Most of these paragraphs can be matched with the labeled data" should be corrected to "Most labeled data can be matched with a paragraph although most paragraphs may not have a match with a labeled data point".
- Intro + Background
- TextReact
- Chemistry Tasks
- Training
- Results
- Ablation Analysis
- Conclusion
- Q+A