Single-step retrosynthesis
18 papers with code • 1 benchmarks • 1 datasets
USPTO-50k
Most implemented papers
Chemformer: a pre-trained transformer for computational chemistry
MolecularAI/Chemformer
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Machine Learning: Science and Technology 2022
We also improve on existing approaches for a molecular optimisation task and show that Chemformer can optimise on multiple discriminative tasks simultaneously.
Root-aligned SMILES: A Tight Representation for Chemical Reaction Prediction
Chemical reaction prediction, involving forward synthesis and retrosynthesis prediction, is a fundamental problem in organic synthesis.
Modeling Diverse Chemical Reactions for Single-step Retrosynthesis via Discrete Latent Variables
MIRALab-USTC/DD-RetroDCVAE
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The goal of single-step retrosynthesis is to identify the possible reactants that lead to the synthesis of the target product in one reaction.
FusionRetro: Molecule Representation Fusion via In-Context Learning for Retrosynthetic Planning
songtaoliu0823/fusionretro
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Current strategies use a decoupled approach of single-step retrosynthesis models and search algorithms, taking only the product as the input to predict the reactants for each planning step and ignoring valuable context information along the synthetic route.
O-GNN: Incorporating Ring Priors into Molecular Modeling
O-GNN/O-GNN
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ICLR 2023
Despite the recent success of molecular modeling with graph neural networks (GNNs), few models explicitly take rings in compounds into consideration, consequently limiting the expressiveness of the models.
RetroBridge: Modeling Retrosynthesis with Markov Bridges
Retrosynthesis planning is a fundamental challenge in chemistry which aims at designing reaction pathways from commercially available starting materials to a target molecule.
Node-Aligned Graph-to-Graph (NAG2G): Elevating Template-Free Deep Learning Approaches in Single-Step Retrosynthesis
Single-step retrosynthesis (SSR) in organic chemistry is increasingly benefiting from deep learning (DL) techniques in computer-aided synthesis design.
UAlign: Pushing the Limit of Template-free Retrosynthesis Prediction with Unsupervised SMILES Alignment
Single-step retrosynthesis prediction, a crucial step in the planning process, has witnessed a surge in interest in recent years due to advancements in AI for science.
