Towards out-of-distribution generalizable predictions of chemical kinetic properties

Zihao Wang, Yongqiang Chen, Yang Duan, Weijiang Li, Bo Han, James Cheng, Hanghang Tong

Keywords: chemical reaction, out-of-domain generalization, chemical kinetics, AI4drug synthesis

TL;DR: We create the ReactionOOD dataset to benchmark the OOD kinetic property prediction problem.

Abstract: Machine Learning (ML) techniques have found applications in estimating chemical kinetic properties. With the accumulated drug molecules identified through "AI4drug discovery", the next imperative lies in AI-driven design for high-throughput chemical synthesis processes, with the estimation of properties of unseen reactions with unexplored molecules. To this end, the existing ML approaches for kinetics property prediction are required to be Out-Of-Distribution (OOD) generalizable. In this paper, we categorize the OOD kinetic property prediction into three levels (structure, condition, and mechanism), revealing unique aspects of such problems. Under this framework, we create comprehensive datasets to benchmark (1) the state-of-the-art ML approaches for reaction prediction in the OOD setting and (2) the state-of-the-art graph OOD methods in kinetics property prediction problems. Our results demonstrated the challenges and opportunities in OOD kinetics property prediction. Our datasets and benchmarks can further support research in this direction.

Submission Track: Original Research

Submission Number: 179