G2GT: retrosynthesis prediction with graph to graph attention neural network and self-training
Z Lin, S Yin, L Shi, W Zhou, YS Zhang - arXiv preprint arXiv:2204.08608, 2022 - arxiv.org
Retrosynthesis prediction is one of the fundamental challenges in organic chemistry and
related fields. The goal is to find reactants molecules that can synthesize product molecules …
related fields. The goal is to find reactants molecules that can synthesize product molecules …
[PDF][PDF] Evaluation metrics for single-step retrosynthetic models
P Schwaller, R Petraglia… - … Learning and the …, 2019 - ml4physicalsciences.github.io
Data-driven chemical synthesis is expected to accelerate the discovery and development of
new molecules and materials. One of the main strategies to do chemical synthesis design is …
new molecules and materials. One of the main strategies to do chemical synthesis design is …