Science

CDI’s expertise is in developing algorithms that efficiently explore chemical data. This expertise was developed over several PhD projects and research contracts at the University of Cambridge and the Cambridge Centre for Advanced Research and Education in Singapore (CARES Ltd).
Literature icon

Some relevant literature from the group of Prof. Alexei Lapkin is listed below.

SELECTED PUBLICATIONS
01
P.-M. Jacob, P. Yamin, C. Perez-Storey, M. Hopgood, A. Lapkin, Towards automation of chemical process route selection based on data mining, Green Chem., 19 (2017) 140-152.
DOI: 10.1039/C6GC02482C
02
A. Lapkin, P.K. Heer, P.-M. Jacob, M. Hutchby, W. Cunningham, S.D. Bull, M.G. Davidson, Automation of route identification and optimisation based on datamining and chemical intuition, Faraday Discussions, 202 (2017) 483-496.
DOI: 10.1039/C7FD00073A
03
P.-M. Jacob, A. Lapkin, Statistics of the network of organic chemistry, React. Chem. Eng., 2 (2017) 8-17.
DOI: 10.1039/c7re00129k
04
J.M. Weber, P. Lio, A. Lapkin, Identification of strategic molecules for future circular supply chains using large reaction networks, React. Chem. Eng., 4 (2019) 1969-1981,
DOI: 10.1039/c9re00213h
05
Z. Guo, N. Yan, A. Lapkin, Towards circular economy: integration of bio-waste into chemical supply chain, Curr. Opinion Chem. Eng., 26 (2019) 148-156.
DOI: 10.1016/j.coche.2019.09.010
06
J. M. Weber, Z. Guo, C. Zhang, A. M. Schweidtmann and A. A. Lapkin, Chemical data intelligence for sustainable chemistry, Chem. Soc. Rev., 50 (2021) 12013-12036.
DOI: 10.1039/D1CS00477H.
07
J.M. Weber, Z. Guo, A.A. Lapkin, Discovering circular process solutions through automated reaction network optimisation, ACS Engineering Au, 2 (2022) 333-349.
DOI: 10.1021/acsengineeringau.2c00002
08
A. Arun, Z. Guo, S. Sung, A.A. Lapkin, Reaction impurity prediction using a datamining approach, Chemistry Methods, 3 (2023) e2022000062.
DOI: 10.1002/cmtd.202200062
09
T.T. Pham, Z. Guo, B. Li, A.A. Lapkin, & N. Yan, Synthesis of pyrrole-2-carboxylic acid from cellulose- and chitin-based feedstocks discovered by the automated route search, ChemSusChem, 17 (2024) e202300538.
DOI: 10.1002/cssc.202300538
10
D.S. Wigh, J. Arrowsmith, A. Pomberger, K.C. Felton, A.A. Lapkin, ORDerly: data sets and benchmarks for chemical reaction data, J. Chem. Inf. Model., 64 (2024) 3790-3798.
DOI: 10.1021/acs.jcim.4c00292
11
C. Zhang, A. Arun, A.A. Lapkin, Completing and balancing database excerpted chemical reactions with a hybrid mechanistic-machine learning approach, ACS Omega, 9 (2024) 18385-18399.
DOI: 10.1021/acsomega.4c00262
12
S. Zhang, J. Zhang, and A.A. Lapkin, A knowledge graph framework for digital twins of chemical processes, Nature Chemical Engineering, 3 (2026) 286-297.
DOI: 10.1038/s44286-026-00392-1
Data • Science • A More Sustainable Future