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Chengjun Jin

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3 published item(s)

preprint2026arXiv

Retain-Neutral Surrogates for Min-Max Unlearning

Machine unlearning seeks to remove the influence of designated training data while preserving performance on the remaining data. Approximate unlearning can be viewed as a local editing problem; in min-max unlearning, the key local object is the surrogate point at which the retain objective is evaluated. When forget and retain gradients are strongly aligned, an unconstrained forget-maximizing perturbation can move to a surrogate point that increases retain loss. We propose Retain-Orthogonal Surrogate Unlearning (ROSU), which constrains the inner surrogate construction by maximizing first-order forget gain subject to zero first-order retain change under a fixed perturbation budget. This yields a closed-form retain-orthogonal perturbation, a lightweight transported outer update, and amplification along the retain-neutral direction. Our analysis establishes (i) a curvature-controlled second-order bound on retain damage, (ii) a positive-alignment regime in which ROSU strictly reduces surrogate retain loss relative to standard min-max perturbations, and (iii) near-equivalence when the two gradients are nearly orthogonal. Across vision and language benchmarks (CIFAR-10/100, Tiny-ImageNet, TOFU, WMDP), the empirical pattern follows this geometry: ROSU gives its clearest gains in high-coupling regimes while remaining competitive elsewhere.

preprint2014arXiv

Dynamical Image Charge Effect in Molecular Tunnel Junctions: Beyond Energy Level Alignment

When an electron tunnels between two metal contacts it temporarily induces an image charge (IC) in the electrodes which acts back on the tunneling electron. It is usually assumed that the IC forms instantaneously such that a static model for the image potential applies. Here we investigate how the finite IC formation time affects charge transport through a molecule suspended between two electrodes. For a single level model, an analytical treatment shows that the conductance is suppressed by a factor $Z^2$ (compared to the static IC approximation) where $Z$ is the quasiparticle renormalization factor. We show that $Z$ can be expressed either in terms of the plasma frequency of the electrode or as the overlap between the ground states of the electrode with and without an electron on the molecule. First-principles GW calculations for benzene-diamine connected to gold electrodes show that the dynamical corrections can reduce the conductance by more than a factor of two.

preprint2013arXiv

Quantitatively Accurate Calculations of Conductance and Thermopower of Molecular Junctions

Thermopower measurements of molecular junctions have recently gained interest as a characterization technique that supplements the more traditional conductance measurements. Here we investigate the electronic conductance and thermopower of benzenediamine (BDA) and benzenedicarbonitrile (BDCN) connected to gold electrodes using first-principles calculations. We find excellent agreement with experiments for both molecules when exchange-correlation effects are described by the many-body GW approximation. In contrast, results from standard density functional theory (DFT) deviate from experiments by up to two orders of magnitude. The failure of DFT is particularly pronounced for the n-type BDCN junction due to the severe underestimation of the lowest unoccupied molecular orbital (LUMO). The quality of the DFT results can be improved by correcting the molecular energy levels for self-interaction errors and image charge effects. Finally, we show that the conductance and thermopower of the considered junctions are relatively insensitive to the metal-molecule bonding geometry. Our results demonstrate that electronic and thermoelectric properties of molecular junctions can be predicted from first-principles calculations when exchange-correlation effects are taken properly into account.