arXiv subjects

Chenghan Li

Publications and source records attributed to Chenghan Li.

At least 19 recordsLinked to original sources

arXiv2026

A Behavior-Guided Online Probabilistic Forecasting Method for Electric vehicle Charging Loads

Electric vehicle (EV) charging loads exhibit strong behavioral heterogeneity and temporal variability, posing significant challenges for online probabilistic forecasting under evolving operating conditions. In particular, persistent charging patterns may differ substantially across stations, while recent behavioral changes can continuously alter the underlying load distributions. This paper proposes a behavior-guided online probabilistic forecasting framework that explicitly characterizes persistent station-specific patterns and recent behavioral changes. A dual-timescale behavior representation is constructed to distinguish long-term charging characteristics from recent behavioral states and quantify their deviations. These behavioral changes are further semantically encoded to guide drift-aware forecasting adaptation, while a delayed-feedback mechanism ensures temporally consistent online updates when observations become available across different forecasting horizons. Experiments on ten heterogeneous real-world charging stations demonstrate that the proposed method consistently outperforms conventional forecasting models and concept-drift-aware online baselines in forecasting accuracy and probabilistic reliability. For 1-h-ahead forecasting, the proposed method reduces MSE and Pinball loss by 15.3\% and 17.8\%, respectively, over the corresponding best baselines. For 4-h-ahead forecasting, the improvements further reach 16.8\% and 22.6\%, respectively, demonstrating consistent performance gains under evolving charging behaviors and extended forecasting horizons.

cs.AI↗

arXiv2026

The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project

Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic structure theory and quantum chemical method development. This article reviews the major advances since the previous overview in 2020, covering new modules and methodology, infrastructure changes, and performance benchmarks.

physics.chem-ph↗

arXiv2026

Classical computational simulation of the FeMo-cofactor model to chemical accuracy and its implications

We use classical computational methods to estimate the ground-state energy to chemical accuracy in a model of the FeMo-cofactor of nitrogenase which is widely studied as a target of quantum computing. Our result relies on the insight that the ground-state problem can be characterized as one of ranking many competing, but largely simple, states. This allows a combination of systematic high-order coupled cluster and density matrix renormalization group calculations together with an extrapolation protocol to obtain an accurate energy. Within the model we identify several spin isomer candidates for the ground-state that are degenerate to chemical accuracy. Beyond this model, we characterize the impact of additional electronic excitations and the cluster and protein geometric fluctuations on the low-lying electronic landscape. We find that many features of the landscape are retained in more detailed representations of nitrogenase, which points to the complexity of spectroscopic interpretations of the electronic structure of the FeMo-cofactor.

physics.chem-ph↗

arXiv2025

Predictive Free Energy Simulations Through Hierarchical Distillation of Quantum Hamiltonians

Obtaining the free energies of condensed phase chemical reactions remains computationally prohibitive for high-level quantum mechanical methods. We introduce a hierarchical machine learning framework that bridges this gap by distilling knowledge from a small number of high-fidelity quantum calculations into increasingly coarse-grained, machine-learned quantum Hamiltonians. By retaining explicit electronic degrees of freedom, our approach further enables a faithful embedding of quantum and classical degrees of freedom that captures long-range electrostatics and the quantum response to a classical environment to infinite order. As validation, we compute the proton dissociation constants of weak acids and the kinetic rate of an enzymatic reaction entirely from first principles, reproducing experimental measurements within chemical accuracy or their uncertainties. Our work demonstrates a path to condensed phase simulations of reaction free energies at the highest levels of accuracy with converged statistics.

physics.chem-ph↗

arXiv2025

An Attack Method for Medical Insurance Claim Fraud Detection based on Generative Adversarial Network

Insurance fraud detection represents a pivotal advancement in modern insurance service, providing intelligent and digitalized monitoring to enhance management and prevent fraud. It is crucial for ensuring the security and efficiency of insurance systems. Although AI and machine learning algorithms have demonstrated strong performance in detecting fraudulent claims, the absence of standardized defense mechanisms renders current systems vulnerable to emerging adversarial threats. In this paper, we propose a GAN-based approach to conduct adversarial attacks on fraud detection systems. Our results indicate that an attacker, without knowledge of the training data or internal model details, can generate fraudulent cases that are classified as legitimate with a 99\% attack success rate (ASR). By subtly modifying real insurance records and claims, adversaries can significantly increase the fraud risk, potentially bypassing compromised detection systems. These findings underscore the urgent need to enhance the robustness of insurance fraud detection models against adversarial manipulation, thereby ensuring the stability and reliability of different insurance systems.

cs.CR↗

arXiv2025

MS-DFTVNet:A Long-Term Time Series Prediction Method Based on Multi-Scale Deformable Convolution

Research on long-term time series prediction has primarily relied on Transformer and MLP models, while the potential of convolutional networks in this domain remains underexplored. To address this, we propose a novel multi-scale time series reshape module that effectively captures cross-period patch interactions and variable dependencies. Building on this, we develop MS-DFTVNet, the multi-scale 3D deformable convolutional framework tailored for long-term forecasting. Moreover, to handle the inherently uneven distribution of temporal features, we introduce a context-aware dynamic deformable convolution mechanism, which further enhances the model's ability to capture complex temporal patterns. Extensive experiments demonstrate that MS-DFTVNet not only significantly outperforms strong baselines but also achieves an average improvement of about 7.5% across six public datasets, setting new state-of-the-art results.

cs.LG↗

arXiv2025

Accurate crystal field Hamiltonians of single-ion magnets at mean-field cost

The effective crystal field Hamiltonian provides the key description of the electronic properties of single-ion magnets, but obtaining its parameters from ab initio computation is challenging. We introduce a simple approach to derive the effective crystal field Hamiltonian through density functional calculations of randomly rotated mean-field states within the low-energy manifold. In benchmarks on five lanthanide-based complexes, we find that we compute with mean-field cost an effective crystal field Hamiltonian that matches the state-of-the-art from much more expensive multi-configurational quantum chemistry methods. In addition, we are able to reproduce the experimental low-energy spectrum and magnetic properties with an accuracy exceeding prior attempts. Due to its low cost, our approach provides a crucial ingredient in the computational design of single-ion magnets with tailored physical properties and low-energy spectra.

physics.chem-ph↗

arXiv2025

Towards Excitations and Dynamical Quantities in Correlated Lattices with Density Matrix Embedding Theory

Density matrix embedding theory (DMET) provides a framework to describe ground-state expectation values in strongly correlated systems, but its extension to dynamical quantities is still an open problem. We show one route to obtaining excitations and dynamical spectral functions by using the techniques of DMET to approximate the matrix elements that arise in a single-mode inspired excitation ansatz. We demonstrate this approach in the 1D Hubbard model, comparing the neutral excitations, single-particle density of states, charge, and spin dynamical structure factors to benchmarks from the Bethe ansatz and density matrix renormalization group. Our work highlights the potential of these ideas in building computationally efficient approaches for dynamical quantities.

cond-mat.str-el↗

arXiv2025

TVNet: A Novel Time Series Analysis Method Based on Dynamic Convolution and 3D-Variation

With the recent development and advancement of Transformer and MLP architectures, significant strides have been made in time series analysis. Conversely, the performance of Convolutional Neural Networks (CNNs) in time series analysis has fallen short of expectations, diminishing their potential for future applications. Our research aims to enhance the representational capacity of Convolutional Neural Networks (CNNs) in time series analysis by introducing novel perspectives and design innovations. To be specific, We introduce a novel time series reshaping technique that considers the inter-patch, intra-patch, and cross-variable dimensions. Consequently, we propose TVNet, a dynamic convolutional network leveraging a 3D perspective to employ time series analysis. TVNet retains the computational efficiency of CNNs and achieves state-of-the-art results in five key time series analysis tasks, offering a superior balance of efficiency and performance over the state-of-the-art Transformer-based and MLP-based models. Additionally, our findings suggest that TVNet exhibits enhanced transferability and robustness. Therefore, it provides a new perspective for applying CNN in advanced time series analysis tasks.

cs.LG↗

arXiv2024

A Decomposition Modeling Framework for Seasonal Time-Series Forecasting

Seasonal time series exhibit intricate long-term dependencies, posing a significant challenge for accurate future prediction. This paper introduces the Multi-scale Seasonal Decomposition Model (MSSD) for seasonal time-series forecasting. Initially, leveraging the inherent periodicity of seasonal time series, we decompose the univariate time series into three primary components: Ascending, Peak, and Descending. This decomposition approach enhances the capture of periodic features. By addressing the limitations of existing time-series modeling methods, particularly in modeling the Peak component, this research proposes a multi-scale network structure designed to effectively capture various potential peak fluctuation patterns in the Peak component. This study integrates Conv2d and Temporal Convolutional Networks to concurrently capture global and local features. Furthermore, we incorporate multi-scale reshaping to augment the modeling capacity for peak fluctuation patterns. The proposed methodology undergoes validation using three publicly accessible seasonal datasets. Notably, in both short-term and long-term fore-casting tasks, our approach exhibits a 10$\%$ reduction in error compared to the baseline models.

cs.LG↗

arXiv2024

Enhancing Cybersecurity in IoT Networks: A Deep Learning Approach to Anomaly Detection

With the proliferation of the Internet and smart devices, IoT technology has seen significant advancements and has become an integral component of smart homes, urban security, smart logistics, and other sectors. IoT facilitates real-time monitoring of critical production indicators, enabling businesses to detect potential quality issues, anticipate equipment malfunctions, and refine processes, thereby minimizing losses and reducing costs. Furthermore, IoT enhances real-time asset tracking, optimizing asset utilization and management. However, the expansion of IoT has also led to a rise in cybercrimes, with devices increasingly serving as vectors for malicious attacks. As the number of IoT devices grows, there is an urgent need for robust network security measures to counter these escalating threats. This paper introduces a deep learning model incorporating LSTM and attention mechanisms, a pivotal strategy in combating cybercrime in IoT networks. Our experiments, conducted on datasets including IoT-23, BoT-IoT, IoT network intrusion, MQTT, and MQTTset, demonstrate that our proposed method outperforms existing baselines.

cs.CR↗

arXiv2024

General Quantum Alchemical Free Energy Simulations via Hamiltonian Interpolation

We present an implementation of alchemical free energy simulations at the quantum mechanical level by directly interpolating the electronic Hamiltonian. The method is compatible with any level of electronic structure theory and requires only one quantum calculation for each molecular dynamics step in contrast to multiple energy evaluations that would be needed when interpolating the ground-state energies. We demonstrate the correctness and applicability of the technique by computing alchemical free energy changes of gas-phase molecules, with both nuclear and electron creation/annihilation. We also show an initial application to first-principles pKa calculation for solvated molecules where we quantum mechanically annihilate a bonded proton.

physics.chem-ph↗

arXiv2024

Accurate QM/MM Molecular Dynamics for Periodic Systems in \textsc{GPU4PySCF} with Applications to Enzyme Catalysis

We present an implementation of the quantum mechanics/molecular mechanics (QM/MM) method for periodic systems using GPU accelerated QM methods, a distributed multipole formulation of the electrostatics, and a pseudo-bond treatment of the QM/MM boundary. We demonstrate that our method has well-controlled errors, stable self-consistent QM convergence, and energy-conserving dynamics. We further describe an application to the catalytic kinetics of chorismate mutase. Using an accurate hybrid functional reparametrized to coupled cluster energetics, our QM/MM simulations highlight the sensitivity in the calculated rate to the choice of quantum method, quantum region selection, and local protein conformation. Our work is provided through the open-source \textsc{PySCF} package using acceleration from the \textsc{GPU4PySCF} module.

physics.chem-ph↗

arXiv2024

Performant Automatic Differentiation of Local Coupled Cluster Theories: Response Properties and Ab Initio Molecular Dynamics

In this work, we introduce a differentiable implementation of the local natural orbital coupled cluster (LNOCC) method within the automatic differentiation framework of the PySCFAD package. The implementation is comprehensively tuned for enhanced performance, which enables the calculation of first-order static response properties on medium-sized molecular systems using coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)]. We evaluate the accuracy of our method by benchmarking it against the canonical CCSD(T) reference for nuclear gradients, dipole moments, and geometry optimizations. In addition, we demonstrate the possibility of property calculations for chemically interesting systems through the computation of bond orders and Mössbauer spectroscopy parameters for a [NiFe]-hydrogenase active site model, along with the simulation of infrared (IR) spectra via ab initio LNO-CC molecular dynamics for a protonated water hexamer.

physics.chem-ph↗

arXiv2024

Image Super-resolution Inspired Electron Density Prediction

Drawing inspiration from the domain of image super-resolution, we view the electron density as a 3D grayscale image and use a convolutional residual network to transform a crude and trivially generated guess of the molecular density into an accurate ground-state quantum mechanical density. We find that this model outperforms all prior density prediction approaches. Because the input is itself a real-space density, the predictions are equivariant to molecular symmetry transformations even though the model is not constructed to be. Due to its simplicity, the model is directly applicable to unseen molecular conformations and chemical elements. We show that fine-tuning on limited new data provides high accuracy even in challenging cases of exotic elements and charge states. Our work suggests new routes to learning real-space physical quantities drawing from the established ideas of image processing.

physics.chem-ph↗

arXiv2023

Quantum harmonic free energies for biomolecules and nanomaterials

Obtaining the free energy of large molecules from quantum mechanical energy functions is a longstanding challenge. We describe a method that allows us to estimate, at the quantum mechanical level, the harmonic contributions to the thermodynamics of molecular systems of large size, with modest cost. Using this approach, we compute the vibrational thermodynamics of a series of diamond nanocrystals, and show that the error per atom decreases with system size in the limit of large systems. We further show that we can obtain the vibrational contributions to the binding free energies of prototypical protein-ligand complexes where the exact computation is too expensive to be practical. Our work raises the possibility of routine quantum mechanical estimates of thermodynamic quantities in complex systems.

physics.chem-ph↗

arXiv2022

Multi-site Reaction Dynamics Through Multi-fragment Density Matrix Embedding

The practical description of disordered chemical reactions, where reactions involve multiple species at multiple sites, is presently challenge using correlated electronic structure methods. Here we describe the gradient theory of multi-fragment density matrix embedding theory, which potentially provides a minimal computational framework to model such processes at the correlated electron level. We present the derivation and implementation of the gradient theory, its validation on model systems and chemical reactions using density matrix embedding, and its application to a molecular dynamics simulation of proton transport in a small water cluster, a simple example of multi-site reaction dynamics.

physics.chem-ph↗

arXiv2022

Utility and Feasibility of a Center Surround Event Camera

Standard dynamic vision sensor (DVS) event cameras output a stream of spatially-independent log-intensity brightness change events so they cannot suppress spatial redundancy. Nearly all biological retinas use an antagonistic center-surround organization. This paper proposes a practical method of implementing a compact, energy-efficient Center Surround DVS (CSDVS) with a surround smoothing network that uses compact polysilicon resistors for lateral resistance. The paper includes behavioral simulation results for the CSDVS (see sites.google.com/view/csdvs/home). The CSDVS would significantly reduce events caused by low spatial frequencies, but amplify the informative high frequency spatiotemporal events.

cs.CV↗