Title: AI Simplifies Organic Synthesis with Retrosynthesis Prediction
The field of organic synthesis is an essential branch of synthetic chemistry, where molecules are created through organic processes. One of the key tasks in computer-aided organic synthesis is retrosynthesis analysis, which involves predicting the precursor reactions leading to a desired product. Microsoft researchers have recently made significant progress in this area using machine learning-based methods.
Retrosynthesis Analysis as a Machine Translation Problem:
The Microsoft researchers approached retrosynthesis analysis as a translation problem, where the goal is to translate the desired result into the reactants needed for the reaction. By using a Molecular Transformer, a deep neural network model commonly used in natural language processing, they were able to predict retrosynthetic routes more accurately.
Utilizing Substructures in Organic Chemistry:
Substructures, which are molecular fragments or building blocks chemically similar to target molecules, play a crucial role in analyzing retrosynthesis. The researchers developed a framework that focuses on identifying shared substructures between the product molecule and potential reactants. These substructures provide valuable information about the fragments that can be used in the reaction.
Mapping Substructures for Reaction Analysis:
The researchers employed a cross-lingual memory retriever to map the reactants and products in high-dimensional vector space. Molecular fingerprinting was used to isolate the common substructures between the product molecule and the best cross-aligned possibilities. This approach facilitates the mapping of substructures and enables effective retrosynthesis analysis at the reaction level.
Improving Model Performance:
The Microsoft researchers used token-by-token autoregression to generate SMILES output strings, which represent the molecular structure. They also incorporated virtual numbers to denote bond forming and linking sites for better understanding. The model’s top-one accuracy was comparable or higher than previous models, and it demonstrated improved performance in retrosynthesis prediction.
Universal Substructure Extraction:
By extracting universally conserved substructures, the researchers developed a method that mimics the way human scientists perform retrosynthesis analysis. This approach eliminated the need for human intervention and allowed the model to independently extract the underlying structures. Further enhancements in substructure extraction positively impacted the model’s performance in retrosynthesis prediction.
The achievement of Microsoft researchers in predicting retrosynthetic routes using AI models opens up new possibilities in the field of organic synthesis. Their innovative approach, incorporating substructures and machine translation techniques, has shown promising results. This breakthrough paves the way for future advancements in AI-driven retrosynthesis analysis. If you want to learn more about this research, check out the Microsoft Article.