arXiv subjects

Huajie Chen

Publications and source records attributed to Huajie Chen.

At least 37 records · Page 2Linked to original sources

arXiv2025

ProME: An Integrated Computational Platform for Material Properties at Extremes and Its Application in Multicomponent Alloy Design

We have built an integrated computational platform for material properties at extreme conditions, ProME (Professional Materials at Extremes) v1.0, which enables integrated calculations for multicomponent alloys, covering high temperatures up to tens of thousands of Kelvin, high pressures up to millions of atmospheres, and high strain rates up to millions per second. A series of software packages have been developed and integrated into ProME v1.0, including ABC (AI-Based Crystal search) for crystal structure search under pressure, SAE (Similar Atomic Environment) for disordered configuration modeling, MFP$^2$ (Multiphase Fast Previewer by Mean-Field Potential) for multiphase thermodynamic properties, HTEM (High-throughput Toolkit for Elasticity Modeling) for thermo-elastic properties, TREX (TRansport at Extremes) for electrical and thermal conductivity, Hippos (High plastic phase model software) for phase-field simulation of microstructure evolution under high strain rates, and AutoCalphad for modeling and optimization of phase diagrams with variable compositions. ProME v1.0 has been applied to design the composition of the quaternary alloys Platinum-Iridium-Aluminum-Chromium (Pt-Ir-Al-Cr) for engine nozzles of aerospace attitude-orbit control, achieving high-temperature strength comparable to the currently used Pt-Ir alloys but with significantly reduced costs for raw materials. ProME offers crucial support for advancing both fundamental scientific understanding and industrial innovation in materials research and development.

cond-mat.mtrl-sci↗

arXiv2025

Convergence of the Discrete Minimum Energy Path

The minimum energy path (MEP) describes the mechanism of reaction, and the energy barrier along the path can be used to calculate the reaction rate in thermal systems. The nudged elastic band (NEB) method is one of the most commonly used schemes to compute MEPs numerically. It approximates an MEP by a discrete set of configuration images, where the discretization size determines both computational cost and accuracy of the simulations. In this paper, we consider a discrete MEP to be a stationary state of the NEB method and prove an optimal convergence rate of the discrete MEP with respect to the number of images. Numerical simulations for the transitions of some several proto-typical model systems are performed to support the theory.

math.NA↗

arXiv2024

Approximations of the Green's Function in Multiple Scattering Theory for Crystalline Systems

The multiple scattering theory (MST) is a Green's function method that has been widely used in electronic structure calculations for crystalline disordered systems. The key property of the MST method is the scattering path matrix (SPM) that characterizes the Green's function within a local solution representation. This paper studies various approximations of the SPM, under the condition that an appropriate reference is used for perturbation. In particular, we justify the convergence of the SPM approximations with respect to the size of scattering region and the length of scattering path, which are the central numerical parameters to achieve a linear-scaling MST method. We present numerical experiments on several typical systems to support the theory.

physics.comp-ph↗

arXiv2024

QUEEN: Query Unlearning against Model Extraction

Model extraction attacks currently pose a non-negligible threat to the security and privacy of deep learning models. By querying the model with a small dataset and usingthe query results as the ground-truth labels, an adversary can steal a piracy model with performance comparable to the original model. Two key issues that cause the threat are, on the one hand, accurate and unlimited queries can be obtained by the adversary; on the other hand, the adversary can aggregate the query results to train the model step by step. The existing defenses usually employ model watermarking or fingerprinting to protect the ownership. However, these methods cannot proactively prevent the violation from happening. To mitigate the threat, we propose QUEEN (QUEry unlEarNing) that proactively launches counterattacks on potential model extraction attacks from the very beginning. To limit the potential threat, QUEEN has sensitivity measurement and outputs perturbation that prevents the adversary from training a piracy model with high performance. In sensitivity measurement, QUEEN measures the single query sensitivity by its distance from the center of its cluster in the feature space. To reduce the learning accuracy of attacks, for the highly sensitive query batch, QUEEN applies query unlearning, which is implemented by gradient reverse to perturb the softmax output such that the piracy model will generate reverse gradients to worsen its performance unconsciously. Experiments show that QUEEN outperforms the state-of-the-art defenses against various model extraction attacks with a relatively low cost to the model accuracy. The artifact is publicly available at https://anonymous.4open.science/r/queen implementation-5408/.

cs.CR↗

arXiv2024

Numerical Analysis of Finite Dimensional Approximations in Finite Temperature DFT

In this paper, we study numerical approximations of the ground states in finite temperature density functional theory. We formulate the problem with respect to the density matrices and justify the convergence of the finite dimensional approximations. Moreover, we provide an optimal a priori error estimate under some mild assumptions and present some numerical experiments to support the theory.

math.NA↗

arXiv2024

Convergence Analysis of Stochastic Gradient Descent with MCMC Estimators

Understanding stochastic gradient descent (SGD) and its variants is essential for machine learning. However, most of the preceding analyses are conducted under amenable conditions such as unbiased gradient estimator and bounded objective functions, which does not encompass many sophisticated applications, such as variational Monte Carlo, entropy-regularized reinforcement learning and variational inference. In this paper, we consider the SGD algorithm that employ the Markov Chain Monte Carlo (MCMC) estimator to compute the gradient, called MCMC-SGD. Since MCMC reduces the sampling complexity significantly, it is an asymptotically convergent biased estimator in practice. Moreover, by incorporating a general class of unbounded functions, it is much more difficult to analyze the MCMC sampling error. Therefore, we assume that the function is sub-exponential and use the Bernstein inequality for non-stationary Markov chains to derive error bounds of the MCMC estimator. Consequently, MCMC-SGD is proven to have a first order convergence rate $O(\log K/\sqrt{n K})$ with $K$ iterations and a sample size $n$. It partially explains how MCMC influences the behavior of SGD. Furthermore, we verify the correlated negative curvature condition under reasonable assumptions. It is shown that MCMC-SGD escapes from saddle points and reaches $(ε,ε^{1/4})$ approximate second order stationary points or $ε^{1/2}$-variance points at least $O(ε^{-11/2}\log^{2}(1/ε) )$ steps with high probability. Our analysis unveils the convergence pattern of MCMC-SGD across a broad class of stochastic optimization problems, and interprets the convergence phenomena observed in practical applications.

stat.ML↗

arXiv2024

Convergence of the Planewave Approximations for Quantum Incommensurate Systems

Incommensurate structures arise from stacking single layers of low-dimensional materials on top of one another with misalignment such as an in-plane twist in orientation. While these structures are of significant physical interest, they pose many theoretical challenges due to the loss of periodicity. In this paper, we characterize the density of states of Schrödinger operators in the weak sense for the incommensurate system and develop novel numerical methods to approximate them. In particular, we (i) justify the thermodynamic limit of the density of states in the real space formulation; and (ii) propose efficient numerical schemes to evaluate the density of states based on planewave approximations and reciprocal space sampling. We present both rigorous analysis and numerical simulations to support the reliability and efficiency of our numerical algorithms.

math.NA↗

arXiv2024

Equivariant Matrix Function Neural Networks

Graph Neural Networks (GNNs), especially message-passing neural networks (MPNNs), have emerged as powerful architectures for learning on graphs in diverse applications. However, MPNNs face challenges when modeling non-local interactions in graphs such as large conjugated molecules, and social networks due to oversmoothing and oversquashing. Although Spectral GNNs and traditional neural networks such as recurrent neural networks and transformers mitigate these challenges, they often lack generalizability, or fail to capture detailed structural relationships or symmetries in the data. To address these concerns, we introduce Matrix Function Neural Networks (MFNs), a novel architecture that parameterizes non-local interactions through analytic matrix equivariant functions. Employing resolvent expansions offers a straightforward implementation and the potential for linear scaling with system size. The MFN architecture achieves stateof-the-art performance in standard graph benchmarks, such as the ZINC and TU datasets, and is able to capture intricate non-local interactions in quantum systems, paving the way to new state-of-the-art force fields.

stat.ML↗

arXiv2023

A Multilevel Method for Many-Electron Schrödinger Equations Based on the Atomic Cluster Expansion

The atomic cluster expansion (ACE) (Drautz, 2019) yields a highly efficient and intepretable parameterisation of symmetric polynomials that has achieved great success in modelling properties of many-particle systems. In the present work we extend the practical applicability of the ACE framework to the computation of many-electron wave functions. To that end, we develop a customized variational Monte-Carlo algorithm that exploits the sparsity and hierarchical properties of ACE wave functions. We demonstrate the feasibility on a range of proof-of-concept applications to one-dimensional systems.

physics.comp-ph↗

arXiv2023

Low-frequency Image Deep Steganography: Manipulate the Frequency Distribution to Hide Secrets with Tenacious Robustness

Image deep steganography (IDS) is a technique that utilizes deep learning to embed a secret image invisibly into a cover image to generate a container image. However, the container images generated by convolutional neural networks (CNNs) are vulnerable to attacks that distort their high-frequency components. To address this problem, we propose a novel method called Low-frequency Image Deep Steganography (LIDS) that allows frequency distribution manipulation in the embedding process. LIDS extracts a feature map from the secret image and adds it to the cover image to yield the container image. The container image is not directly output by the CNNs, and thus, it does not contain high-frequency artifacts. The extracted feature map is regulated by a frequency loss to ensure that its frequency distribution mainly concentrates on the low-frequency domain. To further enhance robustness, an attack layer is inserted to damage the container image. The retrieval network then retrieves a recovered secret image from a damaged container image. Our experiments demonstrate that LIDS outperforms state-of-the-art methods in terms of robustness, while maintaining high fidelity and specificity. By avoiding high-frequency artifacts and manipulating the frequency distribution of the embedded feature map, LIDS achieves improved robustness against attacks that distort the high-frequency components of container images.

cs.CR↗

arXiv2023

High-frequency Matters: An Overwriting Attack and defense for Image-processing Neural Network Watermarking

In recent years, there has been significant advancement in the field of model watermarking techniques. However, the protection of image-processing neural networks remains a challenge, with only a limited number of methods being developed. The objective of these techniques is to embed a watermark in the output images of the target generative network, so that the watermark signal can be detected in the output of a surrogate model obtained through model extraction attacks. This promising technique, however, has certain limits. Analysis of the frequency domain reveals that the watermark signal is mainly concealed in the high-frequency components of the output. Thus, we propose an overwriting attack that involves forging another watermark in the output of the generative network. The experimental results demonstrate the efficacy of this attack in sabotaging existing watermarking schemes for image-processing networks, with an almost 100% success rate. To counter this attack, we devise an adversarial framework for the watermarking network. The framework incorporates a specially designed adversarial training step, where the watermarking network is trained to defend against the overwriting network, thereby enhancing its robustness. Additionally, we observe an overfitting phenomenon in the existing watermarking method, which can render it ineffective. To address this issue, we modify the training process to eliminate the overfitting problem.

cs.CR↗

arXiv2022

A Finite Element Configuration Interaction Method for Wigner Localization

The Wigner localization is an electron phase at low densities when the electrons are sharply localized around equilibrium positions. The simulation of the Wigner localization phenomenon requires careful treatment of the many-body correlations, as the electron-electron interaction dominates the system. This work proposes a numerical algorithm to study the electron ground states of the Wigner molecules. The main features of our algorithm are three-fold: (i) a finite element discretization of the one-body space such that the sharp localization can be captured; (ii) a good initial state obtained by exploiting the strongly correlated limit; and (iii) a selected configuration interaction method by choosing the Slater determinants from (stochastic) gradients. Numerical experiments for some typical one-dimensional quantum wires and two-dimensional circular quantum dots are provided to show the efficiency of our algorithm.

physics.comp-ph↗

arXiv2022

Stability of the Minimum Energy Path

The minimum energy path (MEP) is the most probable transition path that connects two equilibrium states of a potential energy landscape. It has been widely used to study transition mechanisms as well as transition rates in the fields of chemistry, physics, and materials science. In this paper, we derive a novel result establishing the stability of MEPs under perturbations of the energy landscape. The result also represents a crucial step towards studying the convergence of various numerical approximations of MEPs, such as the nudged elastic band and string methods.

math.NA↗

arXiv2022

Making DeepFakes more spurious: evading deep face forgery detection via trace removal attack

DeepFakes are raising significant social concerns. Although various DeepFake detectors have been developed as forensic countermeasures, these detectors are still vulnerable to attacks. Recently, a few attacks, principally adversarial attacks, have succeeded in cloaking DeepFake images to evade detection. However, these attacks have typical detector-specific designs, which require prior knowledge about the detector, leading to poor transferability. Moreover, these attacks only consider simple security scenarios. Less is known about how effective they are in high-level scenarios where either the detectors or the attacker's knowledge varies. In this paper, we solve the above challenges with presenting a novel detector-agnostic trace removal attack for DeepFake anti-forensics. Instead of investigating the detector side, our attack looks into the original DeepFake creation pipeline, attempting to remove all detectable natural DeepFake traces to render the fake images more "authentic". To implement this attack, first, we perform a DeepFake trace discovery, identifying three discernible traces. Then a trace removal network (TR-Net) is proposed based on an adversarial learning framework involving one generator and multiple discriminators. Each discriminator is responsible for one individual trace representation to avoid cross-trace interference. These discriminators are arranged in parallel, which prompts the generator to remove various traces simultaneously. To evaluate the attack efficacy, we crafted heterogeneous security scenarios where the detectors were embedded with different levels of defense and the attackers' background knowledge of data varies. The experimental results show that the proposed attack can significantly compromise the detection accuracy of six state-of-the-art DeepFake detectors while causing only a negligible loss in visual quality to the original DeepFake samples.

cs.CV↗

arXiv2021

Numerical Analysis of the Multiple Scattering Theory for Electronic Structure Calculations

The multiple scattering theory (MST) is one of the most widely used methods in electronic structure calculations. It features a perfect separation between the atomic configurations and site potentials, and hence provides an efficient way to simulate defected and disordered systems. This work studies the MST methods from a numerical point of view and shows the convergence with respect to the truncation of the angular momentum summations, which is a fundamental approximation parameter for all MST methods. We provide both rigorous analysis and numerical experiments to illustrate the efficiency of the MST methods within the angular momentum representations.

math.NA↗

arXiv2021

A Global Optimization Approach for Multi-Marginal Optimal Transport Problems with Coulomb Cost

In this work, we construct a novel numerical method for solving the multi-marginal optimal transport problems with Coulomb cost. This type of optimal transport problems arises in quantum physics and plays an important role in understanding the strongly correlated quantum systems. With a Monge-like ansatz, the orginal high-dimensional problems are transferred into mathematical programmings with generalized complementarity constraints, and thus the curse of dimensionality is surmounted. However, the latter ones are themselves hard to deal with from both theoretical and practical perspective. Moreover in the presence of nonconvexity, brute-force searching for global solutions becomes prohibitive as the problem size grows large. To this end, we propose a global optimization approach for solving the nonconvex optimization problems, by exploiting an efficient proximal block coordinate descent local solver and an initialization subroutine based on hierarchical grid refinements. We provide numerical simulations on some typical physical systems to show the efficiency of our approach. The results match well with both theoretical predictions and physical intuitions, and give the first visualization of optimal transport maps for some two dimensional systems.

math.OC↗

arXiv2021

QM/MM Methods for Crystalline Defects. Part 3: Machine-Learned Interatomic Potentials

We develop and analyze a framework for consistent QM/MM (quantum/classic) hybrid models of crystalline defects, which admits general atomistic interactions including traditional off-the-shell interatomic potentials as well as state of art "machine-learned interatomic potentials". We (i) establish an a priori error estimate for the QM/MM approximations in terms of matching conditions between the MM and QM models, and (ii) demonstrate how to use these matching conditions to construct practical machine learned MM potentials specifically for QM/MM simulations.

math.NA↗

arXiv2021

An adaptive planewave method for electronic structure calculations

We propose an adaptive planewave method for eigenvalue problems in electronic structure calculations. The method combines a priori convergence rates and accurate a posteriori error estimates into an effective way of updating the energy cut-off for planewave discretizations, for both linear and nonlinear eigenvalue problems. The method is error controllable for linear eigenvalue problems in the sense that for a given required accuracy, an energy cut-off for which the solution matches the target accuracy can be reached efficiently. Further, the method is particularly promising for nonlinear eigenvalue problems in electronic structure calculations as it shall reduce the cost of early iterations in self-consistent algorithms. We present some numerical experiments for both linear and nonlinear eigenvalue problems. In particular, we provide electronic structure calculations for some insulator and metallic systems simulated with Kohn--Sham density functional theory (DFT) and the projector augmented wave (PAW) method, illustrating the efficiency and potential of the algorithm.

physics.comp-ph↗