Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Synthesis and Decomposition Reactions02:17

Synthesis and Decomposition Reactions

32.8K
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. 
32.8K
Predicting Reaction Outcomes02:24

Predicting Reaction Outcomes

8.4K
Kinetics describes the rate and path by which a reaction occurs. In contrast, thermodynamics deals with state functions and describes the properties, behavior, and components of a system. It is not concerned with the path taken by the process and cannot address the rate at which a reaction occurs. Although it does provide information about what can happen during a reaction process, it does not describe the detailed steps of what appears on an atomic or a molecular level. On the other hand,...
8.4K
Synthesis of α-Substituted Carbonyl Compounds: The Stork Enamine Reaction01:26

Synthesis of α-Substituted Carbonyl Compounds: The Stork Enamine Reaction

3.4K
α-Substituted ketones or aldehydes can be synthesized from enamines by the Stork enamine reaction, named after its pioneer Gilbert Stork. Enamines are useful synthetic intermediates where the lone pair on nitrogen is in conjugation with the C=C bond. They resemble enolate ions, as the resonance forms of both species have a nucleophilic α carbon.
3.4K
Cycloaddition Reactions: Overview01:16

Cycloaddition Reactions: Overview

2.6K
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.
2.6K
Classification of Titrimetric Analysis Based on Reaction Types01:01

Classification of Titrimetric Analysis Based on Reaction Types

756
Titrimetric analysis in solution chemistry involves measuring the volume of solutions and is often called volumetric analysis. The standard solution of known concentration in the burette is called the titrant, whereas the solution of unknown concentration in the flask is called the analyte, or titrand. Titrimetric analyses can be classified into four types based on the reactions between the titrant and analyte.
Titrations between an acid and a base lead to neutralization reactions that form...
756
SN1 Reaction: Stereochemistry02:15

SN1 Reaction: Stereochemistry

8.6K
This lesson provides an in-depth discussion of the stereochemical outcomes in an SN1 reaction.
In the first step of an SN1 reaction, the bond between the electrophilic carbon and the leaving group ionizes to generate the carbocation intermediate. The second step of the mechanism is the nucleophilic attack.
In the formed carbocation, the positively charged carbon is sp2 hybridized with a trigonal planar geometry. As all the three substituents lie on the same plane, a plane of symmetry for the...
8.6K

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

ProphDR: An Interpretable Deep Learning Model for Predicting Cancer Drug Response via Multi-Omics and Cross-Attention Mechanisms.

Journal of chemical information and modeling·2026
Same author

AI decodes protein-ligand binding.

Nature chemical biology·2026
Same author

Facilitating structure-based drug discovery with an artificial intelligence-driven virtual screening platform.

Nature protocols·2026
Same author

EpiMII: Structure-Aware Graph Neural Networks for MHC-II Epitope Generation.

Research (Washington, D.C.)·2026
Same author

Overcoming Resistance in the Androgen Receptor: Rational and Strategic Design of Advanced Antagonists.

Accounts of chemical research·2026
Same author

Targeting the intrinsically disordered AR-NTD through a machine learning-based enhanced sampling workflow.

Nature communications·2026

Related Experiment Video

Updated: Jul 6, 2025

Spatial Separation of Molecular Conformers and Clusters
10:37

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

9.0K

SynCluster: Reaction Type Clustering and Recommendation Framework for Synthesis Planning.

Tiantao Liu1, Zheng Cao2, Yuansheng Huang1

  • 1Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences and Cancer Center, Zhejiang University, Hangzhou 310058, Zhejiang, China.

JACS Au
|December 29, 2023
PubMed
Summary

AI-assisted synthesis planning uses a novel SynCluster framework to improve accuracy in predicting chemical reactions. This approach enhances drug and materials discovery by incorporating chemical insights into template-free models.

More Related Videos

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.2K
The Synthesis of [Sn10SiSiMe334]2- Using a Metastable SnI Halide Solution Synthesized via a Co-condensation Technique
12:43

The Synthesis of [Sn10SiSiMe334]2- Using a Metastable SnI Halide Solution Synthesized via a Co-condensation Technique

Published on: November 28, 2016

8.6K

Related Experiment Videos

Last Updated: Jul 6, 2025

Spatial Separation of Molecular Conformers and Clusters
10:37

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

9.0K
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.2K
The Synthesis of [Sn10SiSiMe334]2- Using a Metastable SnI Halide Solution Synthesized via a Co-condensation Technique
12:43

The Synthesis of [Sn10SiSiMe334]2- Using a Metastable SnI Halide Solution Synthesized via a Co-condensation Technique

Published on: November 28, 2016

8.6K

Area of Science:

  • Computational Chemistry
  • Artificial Intelligence in Chemistry

Background:

  • AI-assisted synthesis planning accelerates drug and materials discovery.
  • Template-free AI models offer generalization but lack chemical mechanism insights.
  • Existing frameworks lack unified, chemically inspired approaches for multitask reaction prediction.

Purpose of the Study:

  • Investigate the impact of fine-grained reaction-type labels on AI model performance.
  • Propose a novel framework, SynCluster, to enhance multitask reaction prediction.
  • Improve the problem-solving capabilities of AI in chemical synthesis.

Main Methods:

  • Developed the SynCluster framework incorporating unsupervised clustering cues.
  • Integrated clustering cues into baseline AI models for chemical subspace identification.
  • Applied SynCluster to retrosynthesis, forward synthesis, and reagent prediction tasks.

Main Results:

  • SynCluster improved retrosynthesis prediction accuracy by 4.1% (top-1) and 11.0% (top-10) over Molecular Transformer.
  • Achieved 13.9% higher top-10 accuracy in retrosynthesis when combined with Retroformer.
  • Demonstrated high accuracy in forward synthesis (94.9% top-10) and reagent prediction (51.5% top-10 Maxfrag).
  • Enhanced reactant diversity and validity in retrosynthesis predictions.

Conclusions:

  • SynCluster offers a chemically interpretable and domain-knowledge-enhanced approach to AI-assisted synthesis planning.
  • The framework effectively bridges the gap between template-free AI and expert chemist capabilities.
  • SynCluster provides a promising solution for improving the accuracy and efficiency of chemical synthesis design.