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 …

Self-driving laboratories for chemistry and materials science

G Tom, SP Schmid, SG Baird, Y Cao, K Darvish… - Chemical …, 2024 - ACS Publications
Self-driving laboratories (SDLs) promise an accelerated application of the scientific method.
Through the automation of experimental workflows, along with autonomous experimental …

Emerging Trends in Cross-Coupling: Twelve-Electron-Based L1Pd(0) Catalysts, Their Mechanism of Action, and Selected Applications

SJ Firsan, V Sivakumar, TJ Colacot - Chemical Reviews, 2022 - ACS Publications
Monoligated palladium (0) species, L1Pd (0), have emerged as the most active catalytic
species in the cross-coupling cycle. Today, there are methods available to generate the …

Accelerated chemical reaction optimization using multi-task learning

CJ Taylor, KC Felton, D Wigh, MI Jeraal… - ACS Central …, 2023 - ACS Publications
Functionalization of C–H bonds is a key challenge in medicinal chemistry, particularly for
fragment-based drug discovery (FBDD) where such transformations require execution in the …

Rapid optimization of photoredox reactions for continuous-flow systems using microscale batch technology

M González-Esguevillas, DF Fernández… - ACS Central …, 2021 - ACS Publications
Photoredox catalysis has emerged as a powerful and versatile platform for the synthesis of
complex molecules. While photocatalysis is already broadly used in small-scale batch …

Autonomous Multi‐Step and Multi‐Objective Optimization Facilitated by Real‐Time Process Analytics

P Sagmeister, FF Ort, CE Jusner, D Hebrault… - Advanced …, 2022 - Wiley Online Library
Autonomous flow reactors are becoming increasingly utilized in the synthesis of organic
compounds, yet the complexity of the chemical reactions and analytical methods remains …

Summit: benchmarking machine learning methods for reaction optimisation

KC Felton, JG Rittig, AA Lapkin - Chemistry‐Methods, 2021 - Wiley Online Library
In the fine chemicals industry, reaction screening and optimisation are essential to
development of new products. However, this screening can be extremely time and labor …

Organic superbases in recent synthetic methodology research

TR Puleo, SJ Sujansky, SE Wright… - Chemistry–A European …, 2021 - Wiley Online Library
Organic superbases are a distinct and increasingly utilized class of Brønsted base that
possess properties complementary to common inorganic bases. This Concept article …

Bayesian optimization as a sustainable strategy for early-stage process development? A case study of Cu-catalyzed C–N coupling of sterically hindered pyrazines

E Braconi, E Godineau - ACS Sustainable Chemistry & …, 2023 - ACS Publications
Bayesian optimization is a powerful machine learning technique that is particularly well-
suited for optimizing chemical reactions in the early stages of process development. It can …

Light‐Promoted Nickel Catalysis: Etherification of Aryl Electrophiles with Alcohols Catalyzed by a NiII‐Aryl Complex

L Yang, HH Lu, CH Lai, G Li, W Zhang… - Angewandte Chemie …, 2020 - Wiley Online Library
Abstract A highly effective C− O coupling reaction of (hetero) aryl electrophiles with primary
and secondary alcohols is reported. Catalyzed by a NiII‐aryl complex under long‐wave UV …