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Related Concept Videos

Multi-Step Reactions02:31

Multi-Step Reactions

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Chemical reactions often occur in a stepwise fashion involving two or more distinct reactions taking place in a sequence. A balanced equation indicates the reacting species and the product species, but it reveals no details about how the reaction occurs at the molecular level. The reaction mechanism (or reaction path) provides details regarding the precise, step-by-step process by which a reaction occurs. Each of the steps in a reaction mechanism is called an elementary reaction. These...
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Cycloadditions are one of the most valuable and effective synthesis routes to form cyclic compounds. These are concerted pericyclic reactions between two unsaturated compounds resulting in a cyclic product with two new σ bonds formed at the expense of π bonds. The [4 + 2] cycloaddition, known as the Diels–Alder reaction, is the most common. The other example is a [2 + 2] cycloaddition.
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Electrocyclic reactions, cycloadditions, and sigmatropic rearrangements are concerted pericyclic reactions that proceed via a cyclic transition state. These reactions are stereospecific and regioselective. The stereochemistry of the products depends on the symmetry characteristics of the interacting orbitals and the reaction conditions. Accordingly, pericyclic reactions are classified as either symmetry-allowed or symmetry-forbidden. Woodward and Hoffmann presented the selection criteria for...
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Chemical Reactions

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A chemical reaction is a process by which the bonds in the atoms of substances are rearranged to generate new substances. Matter cannot be created or destroyed in a chemical reaction—the same type and number of atoms that make up the reactants are still present in the products. Merely, the rearrangement of chemical bonds produces new compounds.
Chemical Reactions Rearrange Atoms into New Substances
A chemical reaction takes starting materials—the reactants—and changes them...
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Thermal and Photochemical Electrocyclic Reactions: Overview01:26

Thermal and Photochemical Electrocyclic Reactions: Overview

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Electrocyclic reactions are reversible reactions. They involve an intramolecular cyclization or ring-opening of a conjugated polyene. Shown below are two examples of electrocyclic reactions. In the first reaction, the formation of the cyclic product is favored. In contrast, in the second reaction, ring-opening is favored due to the high ring strain associated with cyclobutene formation.
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Synthesis and Decomposition Reactions02:17

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Synthesis and decomposition are two types of redox reactions. Synthesis means to make something, whereas decomposition means to break something. The reactions are accompanied by chemical and energy changes. 
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Updated: Sep 13, 2025

Versatile CO2 Transformations into Complex Products: A One-pot Two-step Strategy
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DiffER : categorical diffusion ensembles for single-step chemical retrosynthesis.

Sean Current1, Ziqi Chen2, Daniel Adu-Ampratwum3

  • 1Computer Science and Engineering, The Ohio State University, Columbus, 43210, OH, USA. current.33@osu.edu.

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|July 30, 2025
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Summary

A new method called DiffER uses diffusion models for faster chemical retrosynthesis prediction. This approach outperforms existing models in accuracy for predicting chemical reactions, enabling broader adoption in labs.

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Area of Science:

  • Computational chemistry
  • Artificial intelligence in chemistry

Background:

  • Automatic chemical retrosynthesis leverages natural language processing (NLP) models, particularly transformers.
  • Current transformer models excel at translating chemical structures (SMILES) but are limited by their autoregressive nature.

Purpose of the Study:

  • Introduce DiffER, a novel template-free method for single-step retrosynthesis prediction.
  • Explore categorical diffusion for simultaneous prediction of the entire output SMILES sequence.

Main Methods:

  • Developed an ensemble of diffusion models for retrosynthesis.
  • Implemented a template-free approach using categorical diffusion.

Main Results:

  • Achieved state-of-the-art top-1 accuracy in retrosynthesis prediction.
  • Demonstrated competitive top-3, top-5, and top-10 accuracy compared to other template-free methods.
  • Showcased DiffER's ability to learn diverse laboratory synthetic techniques.

Conclusions:

  • DiffER establishes a strong baseline for a new class of template-free retrosynthesis models.
  • The categorical diffusion approach offers advantages over autoregressive methods.
  • DiffER shows promise for practical application in chemical synthesis planning.