通过基于反应条件的对比学习来提高通用反应收益率预测

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Updated: Jul 5, 2025

Optimization of the Ugi Reaction Using Parallel Synthesis and Automated Liquid Handling
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Optimization of the Ugi Reaction Using Parallel Synthesis and Automated Liquid Handling

Published on: November 11, 2008

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Xiaodan Yin1,2, Chang-Yu Hsieh3, Xiaorui Wang1,2

  • 1Dr. Neher's Biophysics Laboratory for Innovative Drug Discovery, State Key Laboratory of Quality Research in Chinese Medicine, Macau Institute for Applied Research in Medicine and Health, Macau University of Science and Technology, Macao 999078, China.

Research (Washington, D.C.)
|January 12, 2024
PubMed
概括

这项研究介绍了Egret,Egret是一种新的深度学习模型,用于预测化学反应产量,提高药物和材料设计. 通过准确评估反应路径,Egret 改进了合成规划,解决了当前自动化工具的局限性.

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A Prediction Error-driven Retrieval Procedure for Destabilizing and Rewriting Maladaptive Reward Memories in Hazardous Drinkers08:05

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相关概念视频

Predicting Reaction Outcomes02:24

Predicting Reaction Outcomes

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,...
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Classification of Titrimetric Analysis Based on Reaction Types01:01

Classification of Titrimetric Analysis Based on Reaction Types

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...
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Reaction Yield02:22

Reaction Yield

The theoretical yield of a reaction is the amount of product estimated to form based on the stoichiometry of the balanced chemical equation. The theoretical yield assumes the complete conversion of the limiting reactant into the desired product. The amount of product that is obtained by performing the reaction is called the actual yield, and it may be less than or (very rarely) equal to the theoretical yield.
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Concentration and Rate Law03:03

Concentration and Rate Law

The rate of a reaction is affected by the concentrations of reactants. Rate laws (differential rate laws) or rate equations are mathematical expressions describing the relationship between the rate of a chemical reaction and the concentration of its reactants.
For example, in a generic reaction aA + bB ⟶ products, where a and b are stoichiometric coefficients, the rate law can be written as:
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Standard Entropy Change for a Reaction03:00

Standard Entropy Change for a Reaction

Entropy is a state function, so the standard entropy change for a chemical reaction (ΔS°rxn) can be calculated from the difference in standard entropy between the products and the reactants.
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Predicting Products: Substitution vs. Elimination02:52

Predicting Products: Substitution vs. Elimination

When a nucleophile and an alkyl halide react, nucleophilic substitution and β-elimination reactions compete to generate products.
The following factors can influence the mechanisms competing against each other:
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