arXiv subjects

Yixiao Chen

Publications and source records attributed to Yixiao Chen.

At least 55 records · Page 3Linked to original sources

arXiv2025

Implementing advanced trial wave functions in fermion quantum Monte Carlo via stochastic sampling

We introduce an efficient approach to implement correlated many-body trial wave functions in auxiliary-field quantum Monte Carlo (AFQMC). To control the sign/phase problem in AFQMC, a constraint is derived from an exact gauge condition but is typically imposed approximately through a trial wave function or trial density matrix, whose quality can affect the accuracy of the method. Furthermore, the trial wave function can also affect the efficiency through importance sampling. The most natural form of the trial wave function has been single Slater determinants or their linear combinations. More sophisticated forms, for example, with the inclusion of a Jastrow factor or other explicit correlations, have been challenging to use and their implementation is often assumed to require a quantum computer. In this work, we demonstrate that a large class of correlated wave functions, written in the general form of multi-dimensional integrals over hidden or auxiliary variables times Slater determinants, can be implemented as trial wave function by coupling the random walkers to a generalized Metropolis sampling. We discuss the fidelity of AFQMC with stochastically sampled trial wave functions, which are relevant to both quantum and classical algorithms. We illustrate the method and show that an efficient implementation can be achieved which preserves the low-polynomial computational scaling of AFQMC. We test our method in molecules under bond stretching and in transition metal diatomics. Significant improvements are seen in both accuracy and efficiency over typical trial wave functions, and the method yields total ground-state energies systematically within chemical accuracy. The method can be useful for incorporating other advanced wave functions, for example, neural quantum state wave functions optimized from machine learning techniques, or for other forms of fermion quantum Monte Carlo.

cond-mat.str-el↗

arXiv2025

Context-Aware Autoregressive Models for Multi-Conditional Image Generation

Autoregressive transformers have recently shown impressive image generation quality and efficiency on par with state-of-the-art diffusion models. Unlike diffusion architectures, autoregressive models can naturally incorporate arbitrary modalities into a single, unified token sequence--offering a concise solution for multi-conditional image generation tasks. In this work, we propose $\textbf{ContextAR}$, a flexible and effective framework for multi-conditional image generation. ContextAR embeds diverse conditions (e.g., canny edges, depth maps, poses) directly into the token sequence, preserving modality-specific semantics. To maintain spatial alignment while enhancing discrimination among different condition types, we introduce hybrid positional encodings that fuse Rotary Position Embedding with Learnable Positional Embedding. We design Conditional Context-aware Attention to reduces computational complexity while preserving effective intra-condition perception. Without any fine-tuning, ContextAR supports arbitrary combinations of conditions during inference time. Experimental results demonstrate the powerful controllability and versatility of our approach, and show that the competitive perpormance than diffusion-based multi-conditional control approaches the existing autoregressive baseline across diverse multi-condition driven scenarios. Project page: $\href{https://context-ar.github.io/}{https://context-ar.github.io/.}$

cs.CV↗

arXiv2025

Performance Analysis of Deep Learning Models for Femur Segmentation in MRI Scan

Convolutional neural networks like U-Net excel in medical image segmentation, while attention mechanisms and KAN enhance feature extraction. Meta's SAM 2 uses Vision Transformers for prompt-based segmentation without fine-tuning. However, biases in these models impact generalization with limited data. In this study, we systematically evaluate and compare the performance of three CNN-based models, i.e., U-Net, Attention U-Net, and U-KAN, and one transformer-based model, i.e., SAM 2 for segmenting femur bone structures in MRI scan. The dataset comprises 11,164 MRI scans with detailed annotations of femoral regions. Performance is assessed using the Dice Similarity Coefficient, which ranges from 0.932 to 0.954. Attention U-Net achieves the highest overall scores, while U-KAN demonstrated superior performance in anatomical regions with a smaller region of interest, leveraging its enhanced learning capacity to improve segmentation accuracy.

eess.IV↗

arXiv2025

Thermal disorder and phonon softening in the ferroelectric phase transition of lead titanate

We report a molecular dynamics study of ab initio quality of the ferroelectric phase transition in crystalline PbTiO3. We model anharmonicity accurately in terms of potential energy and polarization surfaces trained on density functional theory data with modern machine learning techniques. Our simulations demonstrate that the transition has a strong order-disorder character, in agreement with diffraction experiments, and provide fresh insight into the approach to equilibrium across the phase transition. We find that the emergence and disappearance of the macroscopic polarization is driven by dipolar switching at the nanometer scale. We also computed the infrared optical absorption spectra in both the ferroelectric and the paraelectric phases, finding good agreement with the experimental Raman frequencies. Often, the almost ideal displacive character of the soft mode detected by Raman scattering in the paraelectric phase has been contrasted with the order-disorder character of the transition suggested by diffraction experiments. We settle this issue by showing that the soft mode coexists with a strong Debye relaxation associated with thermal disordering of the dipoles. The Debye relaxation feature is centered at zero frequency and appears near the transition temperature in both the ferroelectric and the paraelectric phases.

cond-mat.mtrl-sci↗

arXiv2025

Deep Learning Sheds Light on Integer and Fractional Topological Insulators

Electronic topological phases of matter, characterized by robust boundary states derived from topologically nontrivial bulk states, are pivotal for next-generation electronic devices. However, understanding their complex quantum phases, especially at larger scales and fractional fillings with strong electron correlations, has long posed a formidable computational challenge. Here, we employ a deep learning framework to express the many-body wavefunction of topological states in twisted ${\rm MoTe_2}$ systems, where diverse topological states are observed. Leveraging neural networks, we demonstrate the ability to identify and characterize topological phases, including the integer and fractional Chern insulators as well as the $Z_2$ topological insulators. Our deep learning approach significantly outperforms traditional methods, not only in computational efficiency but also in accuracy, enabling us to study larger systems and differentiate between competing phases such as fractional Chern insulators and charge density waves. Our predictions align closely with experimental observations, highlighting the potential of deep learning techniques to explore the rich landscape of topological and strongly correlated phenomena.

cond-mat.str-el↗

arXiv2025

STGA: Selective-Training Gaussian Head Avatars

We propose selective-training Gaussian head avatars (STGA) to enhance the details of dynamic head Gaussian. The dynamic head Gaussian model is trained based on the FLAME parameterized model. Each Gaussian splat is embedded within the FLAME mesh to achieve mesh-based animation of the Gaussian model. Before training, our selection strategy calculates the 3D Gaussian splat to be optimized in each frame. The parameters of these 3D Gaussian splats are optimized in the training of each frame, while those of the other splats are frozen. This means that the splats participating in the optimization process differ in each frame, to improve the realism of fine details. Compared with network-based methods, our method achieves better results with shorter training time. Compared with mesh-based methods, our method produces more realistic details within the same training time. Additionally, the ablation experiment confirms that our method effectively enhances the quality of details.

cs.GR↗

arXiv2025

Unsupervised Search for Ethnic Minorities' Medical Segmentation Training Set

This article investigates the critical issue of dataset bias in medical imaging, with a particular emphasis on racial disparities caused by uneven population distribution in dataset collection. Our analysis reveals that medical segmentation datasets are significantly biased, primarily influenced by the demographic composition of their collection sites. For instance, Scanning Laser Ophthalmoscopy (SLO) fundus datasets collected in the United States predominantly feature images of White individuals, with minority racial groups underrepresented. This imbalance can result in biased model performance and inequitable clinical outcomes, particularly for minority populations. To address this challenge, we propose a novel training set search strategy aimed at reducing these biases by focusing on underrepresented racial groups. Our approach utilizes existing datasets and employs a simple greedy algorithm to identify source images that closely match the target domain distribution. By selecting training data that aligns more closely with the characteristics of minority populations, our strategy improves the accuracy of medical segmentation models on specific minorities, i.e., Black. Our experimental results demonstrate the effectiveness of this approach in mitigating bias. We also discuss the broader societal implications, highlighting how addressing these disparities can contribute to more equitable healthcare outcomes.

cs.CV↗

arXiv2024

Ground state phases of the two-dimension electron gas with a unified variational approach

The two-dimensional electron gas (2DEG) is a fundamental model, which is drawing increasing interest because of recent advances in experimental and theoretical studies of 2D materials. Current understanding of the ground state of the 2DEG relies on quantum Monte Carlo calculations, based on variational comparisons of different ansatze for different phases. We use a single variational ansatz, a general backflow-type wave function using a message-passing neural quantum state architecture, for a unified description across the entire density range. The variational optimization consistently leads to lower ground-state energies than previous best results. Transition into a Wigner crystal (WC) phase occurs automatically at rs = 37 +/- 1, a density lower than currently believed. Between the liquid and WC phases, the same ansatz and variational search strongly suggest the existence of intermediate states in a broad range of densities, with enhanced short-range nematic spin correlations.

cond-mat.str-el↗

arXiv2023

Efficient Numerical Algorithm for Large-Scale Damped Natural Gradient Descent

We propose a new algorithm for efficiently solving the damped Fisher matrix in large-scale scenarios where the number of parameters significantly exceeds the number of available samples. This problem is fundamental for natural gradient descent and stochastic reconfiguration. Our algorithm is based on Cholesky decomposition and is generally applicable. Benchmark results show that the algorithm is significantly faster than existing methods.

cs.LG↗

arXiv2023

DeePKS Model for Halide Perovskites with the Accuracy of Hybrid Functional

Accurate prediction for the electronic structure properties of halide perovskites plays a significant role in the design of highly efficient and stable solar cells. While density functional theory (DFT) within the generalized gradient approximation (GGA) offers reliable prediction in terms of lattice constants and potential energy surface for halide perovskites, it severely underestimates the band gap due to the lack of non-local exact exchange term, which exists in computationally expensive hybrid functionals. In this work, a universal Deep Kohn-Sham (DeePKS) model based on neural network is trained so as to enable electronic structure calculations with the accuracy of hybrid functional HSE06 and the efficiency comparable to GGA functional, for a plethora of halide perovskites, i.e., ABX$_3$ (A=FA, MA, Cs; B=Sn, Pb; X=Cl, Br, I). Forces, band gaps, and density of states (DOS) predicted by our DeePKS model for all aforementioned perovskites are in good agreement with the HSE06 results, with significantly improved efficiency. In addition, even though the spin-orbit coupling (SOC) effect has not been taken into consideration during the training process, DeePKS+SOC offers highly consistent band gap and DOS as compared to HSE06+SOC for Pb-containing systems. We believe such DeePKS model can be readily applied for an accurate yet efficient prediction of various properties for the family of halide perovskites.

physics.chem-ph↗

arXiv2023

Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems

We propose a quantum Monte Carlo approach to solve the ground state many-body Schrodinger equation for the electronic ground state. The method combines optimization from variational Monte Carlo and propagation from auxiliary field quantum Monte Carlo, in a way that significantly alleviates the sign problem. In application to molecular systems, we obtain highly accurate results for configurations dominated by either dynamic or static electronic correlation.

physics.comp-ph↗

arXiv2023

DeePMD-kit v2: A software package for Deep Potential models

DeePMD-kit is a powerful open-source software package that facilitates molecular dynamics simulations using machine learning potentials (MLP) known as Deep Potential (DP) models. This package, which was released in 2017, has been widely used in the fields of physics, chemistry, biology, and material science for studying atomistic systems. The current version of DeePMD-kit offers numerous advanced features such as DeepPot-SE, attention-based and hybrid descriptors, the ability to fit tensile properties, type embedding, model deviation, Deep Potential - Range Correction (DPRc), Deep Potential Long Range (DPLR), GPU support for customized operators, model compression, non-von Neumann molecular dynamics (NVNMD), and improved usability, including documentation, compiled binary packages, graphical user interfaces (GUI), and application programming interfaces (API). This article presents an overview of the current major version of the DeePMD-kit package, highlighting its features and technical details. Additionally, the article benchmarks the accuracy and efficiency of different models and discusses ongoing developments.

physics.chem-ph↗

arXiv2022

Topology of vibrational modes predict plastic events in glasses

The plastic deformation of crystalline materials can be understood by considering their structural defects such as disclinations and dislocations. Although glasses are also solids, their structure resembles closely the one of a liquid and hence the concept of structural defects becomes ill-defined. As a consequence it is very challenging to rationalize on a microscopic level the mechanical properties of glasses close to the yielding point and to relate plastic events with structural properties. Here we investigate the topological characteristics of the eigenvector field of the vibrational excitations of a two-dimensional glass model, notably the geometric arrangement of the topological defects as a function of vibrational frequency. We find that if the system is subjected to a quasistatic shear, the location of the resulting plastic events correlate strongly with the topological defects that have a negative charge. Our results provide thus a direct link between the structure of glasses prior their deformation and the plastic events during deformation.

cond-mat.dis-nn↗

arXiv2022

DeePKS+ABACUS as a Bridge between Expensive Quantum Mechanical Models and Machine Learning Potentials

Recently, the development of machine learning (ML) potentials has made it possible to perform large-scale and long-time molecular simulations with the accuracy of quantum mechanical (QM) models. However, for high-level QM methods, such as density functional theory (DFT) at the meta-GGA level and/or with exact exchange, quantum Monte Carlo, etc., generating a sufficient amount of data for training a ML potential has remained computationally challenging due to their high cost. In this work, we demonstrate that this issue can be largely alleviated with Deep Kohn-Sham (DeePKS), a ML-based DFT model. DeePKS employs a computationally efficient neural network-based functional model to construct a correction term added upon a cheap DFT model. Upon training, DeePKS offers closely-matched energies and forces compared with high-level QM method, but the number of training data required is orders of magnitude less than that required for training a reliable ML potential. As such, DeePKS can serve as a bridge between expensive QM models and ML potentials: one can generate a decent amount of high-accuracy QM data to train a DeePKS model, and then use the DeePKS model to label a much larger amount of configurations to train a ML potential. This scheme for periodic systems is implemented in a DFT package ABACUS, which is open-source and ready for use in various applications.

physics.chem-ph↗

arXiv2022

DP Compress: a Model Compression Scheme for Generating Efficient Deep Potential Models

Machine-learning-based interatomic potential energy surface (PES) models are revolutionizing the field of molecular modeling. However, although much faster than electronic structure schemes, these models suffer from costly computations via deep neural networks to predict the energy and atomic forces, resulting in lower running efficiency as compared to the typical empirical force fields. Herein, we report a model compression scheme for boosting the performance of the Deep Potential (DP) model, a deep learning based PES model. This scheme, we call DP Compress, is an efficient post-processing step after the training of DP models (DP Train). DP Compress combines several DP-specific compression techniques, which typically speed up DP-based molecular dynamics simulations by an order of magnitude faster, and consume an order of magnitude less memory. We demonstrate that DP Compress is sufficiently accurate by testing a variety of physical properties of Cu, H2O, and Al-Cu-Mg systems. DP Compress applies to both CPU and GPU machines and is publicly available online.

physics.comp-ph↗

arXiv2022

Extending the limit of molecular dynamics with ab initio accuracy to 10 billion atoms

High-performance computing, together with a neural network model trained from data generated with first-principles methods, has greatly boosted applications of \textit{ab initio} molecular dynamics in terms of spatial and temporal scales on modern supercomputers. Previous state-of-the-art can achieve $1-2$ nanoseconds molecular dynamics simulation per day for 100-million atoms on the entire Summit supercomputer. In this paper, we have significantly reduced the memory footprint and computational time by a comprehensive approach with both algorithmic and system innovations. The neural network model is compressed by model tabulation, kernel fusion, and redundancy removal. Then optimizations such as acceleration of customized kernel, tabulation of activation function, MPI+OpenMP parallelization are implemented on GPU and ARM architectures. Testing results of the copper system show that the optimized code can scale up to the entire machine of both Fugaku and Summit, and the corresponding system size can be extended by a factor of $134$ to an unprecedented $17$ billion atoms. The strong scaling of a $13.5$-million atom copper system shows that the time-to-solution can be 7 times faster, reaching $11.2$ nanoseconds per day. This work opens the door for unprecedentedly large-scale molecular dynamics simulations based on {\it ab initio} accuracy and can be potentially utilized in studying more realistic applications such as mechanical properties of metals, semiconductor devices, batteries, etc. The optimization techniques detailed in this paper also provide insight for relevant high-performance computing applications.

cs.DC↗

arXiv2021

DeePKS-kit: a package for developing machine learning-based chemically accurate energy and density functional models

We introduce DeePKS-kit, an open-source software package for developing machine learning based energy and density functional models. DeePKS-kit is interfaced with PyTorch, an open-source machine learning library, and PySCF, an ab initio computational chemistry program that provides simple and customized tools for developing quantum chemistry codes. It supports the DeePHF and DeePKS methods. In addition to explaining the details in the methodology and the software, we also provide an example of developing a chemically accurate model for water clusters.

physics.chem-ph↗

arXiv2020

DeePKS: a comprehensive data-driven approach towards chemically accurate density functional theory

We propose a general machine learning-based framework for building an accurate and widely-applicable energy functional within the framework of generalized Kohn-Sham density functional theory. To this end, we develop a way of training self-consistent models that are capable of taking large datasets from different systems and different kinds of labels. We demonstrate that the functional that results from this training procedure gives chemically accurate predictions on energy, force, dipole, and electron density for a large class of molecules. It can be continuously improved when more and more data are available.

physics.comp-ph↗