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

Bro-Jørgensen, William; Hamill, Joseph; Bro, Rasmus; Solomon, Gemma C.

doi:10.1039/d1cs00884f

Cited by 15 publications

(23 citation statements)

References 71 publications

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“…1000 withdrawals and thus 25 000 I / V traces were recorded. The sweeps were parameterized into the three-dimensional space (Δ z , G , Δ V ), Figure c, and clustered into three clusters using a Gaussian mixture model. , To illustrate the voltage shift due to Δ T , the 1D histogram of Δ V values for molecule 2 at Δ T = 27 K is shown in Figure d: sweeps assigned to Au/Au junctions (yellow) are tightly centered around 0 μV, sweeps assigned to noise (red) widely distributed while sweeps assigned to Au/molecule/Au sweeps (green) show a clear offset of 0.5 mV.…”

Section: Methodsmentioning

confidence: 99%

Quantum Interference and Contact Effects in the Thermoelectric Performance of Anthracene-Based Molecules

et al. 2023

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We report on the single-molecule electronic and thermoelectric properties of strategically chosen anthracene-based molecules with anchor groups capable of binding to noble metal substrates, such as gold and platinum. Specifically, we study the effect of different anchor groups, as well as quantum interference, on the electric conductance and the thermopower of gold/single-molecule/gold junctions and generally find good agreement between theory and experiments. All molecular junctions display transport characteristics consistent with coherent transport and a Fermi alignment approximately in the middle of the highest occupied molecular orbital/lowest unoccupied molecular orbital gap. Single-molecule results are in agreement with previously reported thin-film data, further supporting the notion that molecular design considerations may be translated from the single- to many-molecule devices. For combinations of anchor groups where one binds significantly more strongly to the electrodes than the other, the stronger anchor group appears to dominate the thermoelectric behavior of the molecular junction. For other combinations, the choice of electrode material can determine the sign and magnitude of the thermopower. This finding has important implications for the design of thermoelectric generator devices, where both n- and p-type conductors are required for thermoelectric current generation.

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Section: Methodsmentioning

confidence: 99%

Quantum Interference and Contact Effects in the Thermoelectric Performance of Anthracene-Based Molecules

et al. 2023

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“…The field of molecular electronics has been around for a half-century, but only recently has made some progress due to the development of robust wiring techniques 1,2 and understanding of transport mechanisms [3][4][5] . Building electronic components using individual or monolayer molecules could be one of the solutions for the fundamental limitations that current complementary metal-oxide semiconductor (CMOS) technology faces upon further device miniaturization.…”

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confidence: 99%

An artificial synapse based on molecular junctions

Zhang

Liu

et al. 2023

Nat Commun

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Shrinking the size of the electronic synapse to molecular length-scale, for example, an artificial synapse directly fabricated by using individual or monolayer molecules, is important for maximizing the integration density, reducing the energy consumption, and enabling functionalities not easily achieved by other synaptic materials. Here, we show that the conductance of the self-assembled peptide molecule monolayer could be dynamically modulated by placing electrical biases, enabling us to implement basic synaptic functions. Both short-term plasticity (e.g., paired-pulse facilitation) and long-term plasticity (e.g., spike-timing-dependent plasticity) are demonstrated in a single molecular synapse. The dynamic current response is due to a combination of both chemical gating and coordination effects between Ag+ and hosting groups within peptides which adjusts the electron hopping rate through the molecular junction. In the end, based on the nonlinearity and short-term synaptic characteristics, the molecular synapses are utilized as reservoirs for waveform recognition with 100% accuracy at a small mask length.

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“…However, because of the limitations of the algorithm itself and our lack of understanding of the physical mechanisms behind the data, particular care needs to be taken to avoid over-interpretation of the data and to validate the results through rigorous experimental studies. This topic was well discussed in a recent review by Bro-Jørgensen et al [37] In Figure 5c-d, we show how unsupervised clustering can be used to extract the exact counts of different conductance states and thus allow for quantitative single-molecule detection of analytes. [16c] In this study, the spectral clustering developed by Lin et al was employed, where the Calinski-Harabasz index was proven to give a more accurate number of clusters than with other indexes.…”

Section: Junction Formation Characterizationmentioning

confidence: 67%

Characterization and Application of Supramolecular Junctions

Guo

et al. 2023

Angew Chem Int Ed

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The convergence of supramolecular chemistry and single-molecule electronics offers a new perspective on supramolecular electronics, and provides a new avenue toward understanding and application of intermolecular charge transport at the molecular level. In this review, we will provide an overview of the advances in the characterization technique for the investigation of intermolecular charge transport, and summarize the experimental investigation of several non-covalent interactions, including π-π stacking interactions, hydrogen bonding, host-guest interactions and σ-σ interactions at the single-molecule level. We will also provide a perspective on supramolecular electronics and discuss the potential applications and future challenges.

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

Abstract: In this tutorial review, we will describe crucial aspects related to the application of machine learning to help users avoid the most common pitfalls.

Cited by 15 publications

References 71 publications

Quantum Interference and Contact Effects in the Thermoelectric Performance of Anthracene-Based Molecules

Quantum Interference and Contact Effects in the Thermoelectric Performance of Anthracene-Based Molecules

An artificial synapse based on molecular junctions

Characterization and Application of Supramolecular Junctions

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