Multi-step retrosynthesis
9 papers with code • 1 benchmarks • 1 datasets
These leaderboards are used to track progress in Multi-step retrosynthesis.
USPTO-190
Most implemented papers
Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search
binghong-ml/retro_star
•
•
ICML 2020
Retrosynthetic planning is a critical task in organic chemistry which identifies a series of reactions that can lead to the synthesis of a target product.
Self-Improved Retrosynthetic Planning
junsu-kim97/self_improved_retro
•
•
Our main idea is based on a self-improving procedure that trains the model to imitate successful trajectories found by itself.
Retrosynthetic Planning with Experience-Guided Monte Carlo Tree Search
In retrosynthetic planning, the huge number of possible routes to synthesize a complex molecule using simple building blocks leads to a combinatorial explosion of possibilities.
RetroGraph: Retrosynthetic Planning with Graph Search
We observe that the same intermediate molecules are visited many times in the searching process, and they are usually independently treated in previous tree-based methods (e. g., AND-OR tree search, Monte Carlo tree search).
FusionRetro: Molecule Representation Fusion via In-Context Learning for Retrosynthetic Planning
songtaoliu0823/fusionretro
•
•
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.
MechRetro is a chemical-mechanism-driven graph learning framework for interpretable retrosynthesis prediction and pathway planning
Leveraging artificial intelligence for automatic retrosynthesis speeds up organic pathway planning in digital laboratories.
Retrosynthetic Planning with Dual Value Networks
DiXue98/PDVN
•
•
Retrosynthesis, which aims to find a route to synthesize a target molecule from commercially available starting materials, is a critical task in drug discovery and materials design.
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.
Re-evaluating Retrosynthesis Algorithms with Syntheseus
The planning of how to synthesize molecules, also known as retrosynthesis, has been a growing focus of the machine learning and chemistry communities in recent years.
