Substrate Scope Contrastive Learning: Repurposing Human Bias to Learn Atomic Representations

1 code implementation • 19 Feb 2024 • Wenhao Gao, Priyanka Raghavan, Ron Shprints, Connor W. Coley

In this work, we introduce a novel pre-training strategy, substrate scope contrastive learning, which learns atomic representations tailored to chemical reactivity.

Contrastive Learning molecular representation