[HTML][HTML] Trusting our machines: validating machine learning models for single-molecule transport experiments

W Bro-Jørgensen, JM Hamill, R Bro… - Chemical Society …, 2022 - pubs.rsc.org
In this tutorial review, we will describe crucial aspects related to the application of machine
learning to help users avoid the most common pitfalls. The examples we present will be …

Learning conductance: Gaussian process regression for molecular electronics

M Deffner, MP Weise, H Zhang, M Mucke… - Journal of Chemical …, 2023 - ACS Publications
Experimental studies of charge transport through single molecules often rely on break
junction setups, where molecular junctions are repeatedly formed and broken while …

Unsupervised segmentation-based machine learning as an advanced analysis tool for single molecule break junction data

ND Bamberger, JA Ivie, KN Parida… - The Journal of …, 2020 - ACS Publications
Improved understanding of charge-transport in single molecules is essential for harnessing
the potential of molecules, eg, as circuit components at the ultimate size limit. However …

Automatic classification of single-molecule charge transport data with an unsupervised machine-learning algorithm

F Huang, R Li, G Wang, J Zheng, Y Tang… - Physical Chemistry …, 2020 - pubs.rsc.org
Single-molecule electrical characterization reveals the events occurring at the nanoscale,
which provides guidelines for molecular materials and devices. However, data analysis to …

[HTML][HTML] Unsupervised vector-based classification of single-molecule charge transport data

M Lemmer, MS Inkpen, K Kornysheva, NJ Long… - Nature …, 2016 - nature.com
The stochastic nature of single-molecule charge transport measurements requires collection
of large data sets to capture the full complexity of a molecular system. Data analysis is then …

[HTML][HTML] Machine learning and analytical methods for single-molecule conductance measurements

Y Komoto, J Ryu, M Taniguchi - Chemical Communications, 2023 - pubs.rsc.org
Single-molecule measurements of single-molecule conductance between metal nanogap
electrodes have been actively investigated for molecular electronics, biomolecular analysis …

[HTML][HTML] Uncovering hierarchical data structure in single molecule transport

BH Wu, JA Ivie, TK Johnson, OLA Monti - The Journal of Chemical …, 2017 - pubs.aip.org
Interpretation of single molecule transport data is complicated by the fact that all such data
are inherently highly stochastic in nature. Features are often broad, seemingly unstructured …

[HTML][HTML] Coherent and incoherent contributions to molecular electron transport

L Mejía, U Kleinekathöfer, I Franco - The Journal of Chemical Physics, 2022 - pubs.aip.org
We numerically isolate the limits of validity of the Landauer approximation to describe
charge transport along molecular junctions in condensed phase environments. To do so, we …

Transition from stochastic events to deterministic ensemble average in electron transfer reactions revealed by single-molecule conductance measurement

Y Li, H Wang, Z Wang, Y Qiao… - Proceedings of the …, 2019 - National Acad Sciences
Electron transfer reactions can now be followed at the single-molecule level, but the
connection between the microscopic and macroscopic data remains to be understood. By …

Machine-learned dynamic disorder of electron transfer coupling

YS Wang, CI Wang, CH Yang, CP Hsu - The Journal of Chemical …, 2023 - pubs.aip.org
Electron transfer (ET) is a fundamental process in chemistry and biochemistry, and
electronic coupling is an important determinant of the rate of ET. However, the electronic …