A brief introduction to chemical reaction optimization

CJ Taylor, A Pomberger, KC Felton, R Grainger… - Chemical …, 2023 - ACS Publications
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 …

SELFIES and the future of molecular string representations

M Krenn, Q Ai, S Barthel, N Carson, A Frei, NC Frey… - Patterns, 2022 - cell.com
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 …

Machine learning may sometimes simply capture literature popularity trends: a case study of heterocyclic Suzuki–Miyaura coupling

W Beker, R Roszak, A Wołos, NH Angello… - Journal of the …, 2022 - ACS Publications
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 …

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 …

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 …

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 …

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) …

Rapid planning and analysis of high-throughput experiment arrays for reaction discovery

B Mahjour, R Zhang, Y Shen, A McGrath… - Nature …, 2023 - nature.com
High-throughput experimentation (HTE) is an increasingly important tool in reaction
discovery. While the hardware for running HTE in the chemical laboratory has evolved …

When machine learning meets molecular synthesis

JCA Oliveira, J Frey, SQ Zhang, LC Xu, X Li, SW Li… - Trends in Chemistry, 2022 - cell.com
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 …

Molecular machine learning for chemical catalysis: Prospects and challenges

S Singh, RB Sunoj - Accounts of Chemical Research, 2023 - ACS Publications
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 …