Multi-task Bayesian Optimization of Chemical Reactions

K. Felton, D. Wigh, A. Lapkin

ChemRxiv, 2021 (10.26434/chemrxiv.13250216.v2) 

Summit: Benchmarking Machine Learning for Reaction Optimisation

K. Felton, J. Rittig, A. Lapkin 

​

Chemistry Methods, 2021, 1, 2, 116-122 (10.1002/cmtd.202000051) 

Automated Calibration of a Poly (oxymethylene) Dimethyl Ether Oxidation Mechanism Using Knowledge-Graph Technology

J. Bai, R. Geeson, F. Farazi, S. Mosbach, J. Akroyd, EJ. Bringley, M. Kraft

​

JCIM, 2021, ISSN 1473 – 4273 (10.1021/acs.jcim.0c01322)

​

Active Learning Training Strategy for Predicting O Adsorption Free Energy on Perovskite Catalysts using Inexpensive Catalyst Features

S. Shambhawi, G. Csányi, A. Lapkin

Chemistry Methods, 2021, 1, 10, 444-450 (10.1002/cmtd.202100035)

Investigating CO2 Methanation on Ni and Ru: DFT Assisted Microkinetic Analysis

O. Mohan, S. Shambhawi, R. Xu, A. Lapkin, SH. Mushrif

ChemCatChem, 2021, 13, 10, 2420-2433 (10.1002/cctc.202100073)
 

Photoredox-Catalyzed Dehydrogenative Csp3–Csp2 Cross-Coupling of Alkylarenes to Aldehydes in Flow​

O. Griffiths, H. Esteves, Y. Chen, K. Sowa, O. May, P. Morse, D. Blakemore, S. Ley

J. Org. Chem. 2021, 86, 19, 13559–13571 (10.1021/acs.joc.1c01621)

Modular Photocatalytic Synthesis of α-Trialkyl-α-Tertiary Amines

JH. Blackwell, GR. Harris, MA. Smith, MJ. Gaunt

J. Am. Chem. Soc. 2021,143, 15946 (10.1021/jacs.1c07402)

Thiol-Mediated α-Amino Radical Formation via Visible-Light-Activated Ion-Pair Charge-Transfer Complexes

K. Kohara, A. Trowbridge, MA. Smith, MJ. Gaunt

J. Am. Chem. Soc. 2021, 143, 19268 (10.1021/jacs.1c09445)