Literature review for my Ph.D.

ML for Retrosynthesis

Reviews

• Deep learning in retrosynthesis planning: datasets, models and tools

Seminal work

• Planning chemical syntheses with deep neural networks and symbolic AI

SOTA methods

• Barking up the right tree: an approach to search over molecule synthesis DAGs
• Amortized Tree Generation for Bottom-up Synthesis Planning and Synthesizable Molecular Design
• Retrosynthesis Prediction with Conditional Graph Logic Network

Graph NDE

• GRAND: Graph Neural Diffusion

Retrosynthesis (chemistry)

• Is organic chemistry really growing exponentially?
• Book: The logic of chemical synthesis
• The Logic of Chemical Synthesis: Multistep Synthesis of Complex Carbogenic Molecules (Nobel Lecture)