HyperAIHyperAI

Command Palette

Search for a command to run...

A Self-feedback Knowledge Elicitation Approach for Chemical Reaction Predictions

Pengfei Liu; Jun Tao; Zhixiang Ren

Abstract

The task of chemical reaction predictions (CRPs) plays a pivotal role in advancing drug discovery and material science. However, its effectiveness is constrained by the vast and uncertain chemical reaction space and challenges in capturing reaction selectivity, particularly due to existing methods' limitations in exploiting the data's inherent knowledge. To address these challenges, we introduce a data-curated self-feedback knowledge elicitation approach. This method starts from iterative optimization of molecular representations and facilitates the extraction of knowledge on chemical reaction types (RTs). Then, we employ adaptive prompt learning to infuse the prior knowledge into the large language model (LLM). As a result, we achieve significant enhancements: a 14.2% increase in retrosynthesis prediction accuracy, a 74.2% rise in reagent prediction accuracy, and an expansion in the model's capability for handling multi-task chemical reactions. This research offers a novel paradigm for knowledge elicitation in scientific research and showcases the untapped potential of LLMs in CRPs.


Build AI with AI

From idea to launch — accelerate your AI development with free AI co-coding, out-of-the-box environment and best price of GPUs.

AI Co-coding
Ready-to-use GPUs
Best Pricing

HyperAI Newsletters

Subscribe to our latest updates
We will deliver the latest updates of the week to your inbox at nine o'clock every Monday morning
Powered by MailChimp
A Self-feedback Knowledge Elicitation Approach for Chemical Reaction Predictions | Papers | HyperAI