Single-step retrosynthesis

9 papers with code • 1 benchmarks • 1 datasets

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Datasets


Most implemented papers

Retrosynthesis Prediction with Conditional Graph Logic Network

Hanjun-Dai/GLN NeurIPS 2019

Retrosynthesis is one of the fundamental problems in organic chemistry.

State-of-the-Art Augmented NLP Transformer models for direct and single-step retrosynthesis

bigchem/synthesis 5 Mar 2020

We investigated the effect of different training scenarios on predicting the (retro)synthesis of chemical compounds using a text-like representation of chemical reactions (SMILES) and Natural Language Processing neural network Transformer architecture.

Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits

molecule-one/megan 27 Jun 2020

The central challenge in automated synthesis planning is to be able to generate and predict outcomes of a diverse set of chemical reactions.

Modern Hopfield Networks for Few- and Zero-Shot Reaction Template Prediction

ml-jku/mhn-react 7 Apr 2021

Finding synthesis routes for molecules of interest is an essential step in the discovery of new drugs and materials.

RetroPrime: A Diverse, plausible and Transformer-based method for Single-Step retrosynthesis predictions

wangxr0526/RetroPrime Chemical Engineering Journal 2021

RetroPrime achieves the Top-1 accuracy of 64. 8% and 51. 4%, when the reaction type is known and unknown, respectively, in the USPTO-50 K dataset.

Permutation invariant graph-to-sequence model for template-free retrosynthesis and reaction prediction

coleygroup/graph2smiles 19 Oct 2021

Synthesis planning and reaction outcome prediction are two fundamental problems in computer-aided organic chemistry for which a variety of data-driven approaches have emerged.

Improving Few- and Zero-Shot Reaction Template Prediction Using Modern Hopfield Networks

ml-jku/mhn-react Journal of Chemical Information and Modeling 2022

Finding synthesis routes for molecules of interest is essential in the discovery of new drugs and materials.

Chemformer: a pre-trained transformer for computational chemistry

MolecularAI/Chemformer 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

otori-bird/retrosynthesis 22 Mar 2022

Chemical reaction prediction, involving forward synthesis and retrosynthesis prediction, is a fundamental problem in organic synthesis.