ROBERT: bridging the gap between machine learning and chemistry

D Dalmau, JV Alegre‐Requena - Wiley Interdisciplinary …, 2024 - Wiley Online Library
Beyond addressing technological demands, the integration of machine learning (ML) into
human societies has also promoted sustainability through the adoption of digitalized …

AI for organic and polymer synthesis

X Hong, Q Yang, K Liao, J Pei, M Chen, F Mo… - Science China …, 2024 - Springer
Recent years have witnessed the transformative impact from the integration of artificial
intelligence with organic and polymer synthesis. This synergy offers innovative and …

Hybrid machine learning approach to predict the site selectivity of iridium-catalyzed arene borylation

E Caldeweyher, M Elkin, G Gheibi… - Journal of the …, 2023 - ACS Publications
The borylation of aryl and heteroaryl C–H bonds is valuable for the site-selective
functionalization of C–H bonds in complex molecules. Iridium catalysts ligated by bipyridine …

Data-driven multi-objective optimization tactics for catalytic asymmetric reactions using bisphosphine ligands

JJ Dotson, L van Dijk, JC Timmerman… - Journal of the …, 2022 - ACS Publications
Optimization of the catalyst structure to simultaneously improve multiple reaction objectives
(eg, yield, enantioselectivity, and regioselectivity) remains a formidable challenge. Herein …

Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning

DF Nippa, K Atz, R Hohler, AT Müller, A Marx… - Nature Chemistry, 2024 - nature.com
Late-stage functionalization is an economical approach to optimize the properties of drug
candidates. However, the chemical complexity of drug molecules often makes late-stage …

Stereoselective Synthesis of Silyl Enol Ethers with Acylsilanes and α, β-Unsaturated Ketones

Y Liu, Z Zhu, Y Zhang, Y Zhang, S Liu, X Shen - Organic Letters, 2024 - ACS Publications
Acylsilanes are emerging bench-stable reagents for the generation of electron-rich
oxycarbenes that are difficult to access with unstable diazo compounds. Herein, we report a …

Valence-isomer selective cycloaddition reaction of cycloheptatrienes-norcaradienes

S Harada, H Takenaka, T Ito, H Kanda… - Nature …, 2024 - nature.com
The rapid and precise creation of complex molecules while controlling multiple selectivities
is the principal objective in synthetic chemistry. Combining data science and organic …

Locking the Conformation of a Paddlewheel Rhodium Complex: Design, Synthesis, and Applications in Catalytic Nitrene Transfers

X Tang, H Noda, M Shibasaki - Angewandte Chemie, 2023 - Wiley Online Library
The exponential proliferation of conformers makes it impossible to examine the entire
population in most systems. Controlling conformational ensembles is thus pivotal in many …

C−H Activation of Unbiased C(sp3)−H Bonds: Gold(I)‐Catalyzed Cycloisomerization of 1‐Bromoalkynes**

R Miguélez, N Semleit… - Angewandte Chemie …, 2023 - Wiley Online Library
Selective functionalization of non‐activated C (sp3)− H bonds is a major challenge in
chemistry, so functional groups are often used to enhance reactivity. Here, we present a gold …

Mechanism to model: a physical organic chemistry approach to reaction prediction

JP Reid, IO Betinol, Y Kuang - Chemical Communications, 2023 - pubs.rsc.org
The application of mechanistic generalizations is at the core of chemical reaction
development and application. These strategies are rooted in physical organic chemistry …