Multi-step retrosynthesis

10 papers with code • 1 benchmarks • 1 datasets

These leaderboards are used to track progress in Multi-step retrosynthesis.


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 9 Jun 2021

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

jjljkjljk/EG-MCTS 11 Dec 2021

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

binghong-ml/retro_star 23 Jun 2022

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 30 Sep 2022

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

wangyu-sd/MechRetro 6 Oct 2022

Leveraging artificial intelligence for automatic retrosynthesis speeds up organic pathway planning in digital laboratories.

Retrosynthetic Planning with Dual Value Networks

DiXue98/PDVN 31 Jan 2023

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

igashov/retrobridge 30 Aug 2023

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

microsoft/syntheseus 30 Oct 2023

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.

DirectMultiStep: Direct Route Generation for Multi-Step Retrosynthesis

batistagroup/DirectMultiStep 22 May 2024

Traditional computer-aided synthesis planning (CASP) methods rely on iterative single-step predictions, leading to exponential search space growth that limits efficiency and scalability.