A brief introduction to chemical reaction optimization
From the start of a synthetic chemist's training, experiments are conducted based on recipes
from textbooks and manuscripts that achieve clean reaction outcomes, allowing the scientist …
from textbooks and manuscripts that achieve clean reaction outcomes, allowing the scientist …
SELFIES and the future of molecular string representations
Artificial intelligence (AI) and machine learning (ML) are expanding in popularity for broad
applications to challenging tasks in chemistry and materials science. Examples include the …
applications to challenging tasks in chemistry and materials science. Examples include the …
Machine learning may sometimes simply capture literature popularity trends: a case study of heterocyclic Suzuki–Miyaura coupling
Applications of machine learning (ML) to synthetic chemistry rely on the assumption that
large numbers of literature-reported examples should enable construction of accurate and …
large numbers of literature-reported examples should enable construction of accurate and …
Machine learning for chemical reactivity: the importance of failed experiments
F Strieth‐Kalthoff, F Sandfort… - Angewandte Chemie …, 2022 - Wiley Online Library
Assessing the outcomes of chemical reactions in a quantitative fashion has been a
cornerstone across all synthetic disciplines. Classically approached through empirical …
cornerstone across all synthetic disciplines. Classically approached through empirical …
Machine Learning-Guided Development of Trialkylphosphine Ni(I) Dimers and Applications in Site-Selective Catalysis
TM Karl, S Bouayad-Gervais, JA Hueffel… - Journal of the …, 2023 - ACS Publications
Owing to the unknown correlation of a metal's ligand and its resulting preferred speciation in
terms of oxidation state, geometry, and nuclearity, a rational design of multinuclear catalysts …
terms of oxidation state, geometry, and nuclearity, a rational design of multinuclear catalysts …
Intelligent control of nanoparticle synthesis on microfluidic chips with machine learning
X Chen, H Lv - NPG Asia Materials, 2022 - nature.com
Nanoparticles play irreplaceable roles in optoelectronic sensing, medical therapy, material
science, and chemistry due to their unique properties. There are many synthetic pathways …
science, and chemistry due to their unique properties. There are many synthetic pathways …
Using data science to guide aryl bromide substrate scope analysis in a Ni/photoredox-catalyzed cross-coupling with acetals as alcohol-derived radical sources
SK Kariofillis, S Jiang, AM Żurański… - Journal of the …, 2022 - ACS Publications
Ni/photoredox catalysis has emerged as a powerful platform for C (sp2)–C (sp3) bond
formation. While many of these methods typically employ aryl bromides as the C (sp2) …
formation. While many of these methods typically employ aryl bromides as the C (sp2) …
Rapid planning and analysis of high-throughput experiment arrays for reaction discovery
High-throughput experimentation (HTE) is an increasingly important tool in reaction
discovery. While the hardware for running HTE in the chemical laboratory has evolved …
discovery. While the hardware for running HTE in the chemical laboratory has evolved …
When machine learning meets molecular synthesis
The recent synergy of machine learning (ML) with molecular synthesis has emerged as an
increasingly powerful platform in organic synthesis and catalysis. This merger has set the …
increasingly powerful platform in organic synthesis and catalysis. This merger has set the …
Molecular machine learning for chemical catalysis: Prospects and challenges
Conspectus In the domain of reaction development, one aims to obtain higher efficacies as
measured in terms of yield and/or selectivities. During the empirical cycles, an admixture of …
measured in terms of yield and/or selectivities. During the empirical cycles, an admixture of …