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Updated: May 13, 2025

Augmenting Large Language Models via Vector Embeddings to Improve Domain-Specific Responsiveness
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探索BERT用于反应收益率预测:评估代币化,分子表示和预训练数据增强的影响

Adrian Krzyzanowski1, Stephen D Pickett1, Peter Pogány1

  • 1GSK Medicines Research Centre, Gunnels Wood Road, Stevenage SG1 2NY, U.K.

Journal of chemical information and modeling
|May 1, 2025
PubMed
概括

机器学习模型可以有效地预测化学反应产量. 关键因素包括令牌化和预训练数据,对抗训练增强了合成化学应用的模型稳定性.

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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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Reaction Quotient

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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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Rate-Determining Steps

Relating Reaction Mechanisms
In a multistep reaction mechanism, one of the elementary steps progresses significantly slower than the others. This slowest step is called the rate-limiting step (or rate-determining step). A reaction cannot proceed faster than its slowest step, and hence, the rate-determining step limits the overall reaction rate.
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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.
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Multi-Step Reactions02:31

Multi-Step Reactions

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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