Publication

Swarm intelligence for chemical reaction optimization

2026

Abstract

Highlights • Swarm intelligence and machine learning for interpretable reaction optimization • Lipschitz analysis quantifies reaction landscape roughness to guide optimization • Outperforms established Bayesian optimization methods in experimental validation • High-yielding and selective reaction conditions identified within two iterations Authors Re ´mi Schlama, Joshua W. Sin,

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2026

Abstract

Official source

Related concepts (14)

Swarm intelligence

Swarm intelligence (SI) is the collective behavior of decentralized, self-organized systems, natural or artificial. The concept is employed in work on artificial intelligence. The expression was introduced by Gerardo Beni and Jing Wang in 1989, in the context of cellular robotic systems. SI systems consist typically of a population of simple agents or boids interacting locally with one another and with their environment. The inspiration often comes from nature, especially biological systems.

Chemical reaction

A chemical reaction is a process that leads to the chemical transformation of one set of chemical substances to another. Classically, chemical reactions encompass changes that only involve the positions of electrons in the forming and breaking of chemical bonds between atoms, with no change to the nuclei (no change to the elements present), and can often be described by a chemical equation. Nuclear chemistry is a sub-discipline of chemistry that involves the chemical reactions of unstable and radioactive elements where both electronic and nuclear changes can occur.

Computational intelligence

The expression computational intelligence (CI) usually refers to the ability of a computer to learn a specific task from data or experimental observation. Even though it is commonly considered a synonym of soft computing, there is still no commonly accepted definition of computational intelligence. Generally, computational intelligence is a set of nature-inspired computational methodologies and approaches to address complex real-world problems to which mathematical or traditional modelling can be useless for a few reasons: the processes might be too complex for mathematical reasoning, it might contain some uncertainties during the process, or the process might simply be stochastic in nature.

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Swarm intelligence for chemical reaction optimization

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