arXiv subjects

He Li

Publications and source records attributed to He Li.

At least 91 records · Page 5Linked to original sources

arXiv2024

Deep learning density functional theory Hamiltonian in real space

Deep learning electronic structures from ab initio calculations holds great potential to revolutionize computational materials studies. While existing methods proved success in deep-learning density functional theory (DFT) Hamiltonian matrices, they are limited to DFT programs using localized atomic-like bases and heavily depend on the form of the bases. Here, we propose the DeepH-r method for deep-learning DFT Hamiltonians in real space, facilitating the prediction of DFT Hamiltonian in a basis-independent manner. An equivariant neural network architecture for modeling the real-space DFT potential is developed, targeting a more fundamental quantity in DFT. The real-space potential exhibits simplified principles of equivariance and enhanced nearsightedness, further boosting the performance of deep learning. When applied to evaluate the Hamiltonian matrix, this method significantly improved in accuracy, as exemplified in multiple case studies. Given the abundance of data in the real-space potential, this work may pave a novel pathway for establishing a ``large materials model" with increased accuracy.

physics.comp-ph↗

arXiv2024

Direct ab initio calculation of the $^{4}$He nuclear electric dipole polarizability

The calculation of nuclear electromagnetic sum rules by directly diagonalizing the nuclear Hamiltonian in a large basis is numerically challenging and has not been performed for $A>2$ nuclei. With the significant progress of high performance computing, we show that calculating sum rules using numerous discretized continuum states obtained by directly diagonalizing the ab initio no-core shell model Hamiltonian is achievable numerically. Specifically, we calculate the $^{4}$He electric dipole ($E1$) polarizability, that is an inverse energy weighted sum rule, employing the Daejeon16 $NN$ interaction. We demonstrate that the calculations are numerically tractable as the dimension of the basis increases and are convergent. Our results for the $^{4}$He electric dipole polarizability are consistent with the most recent experimental data and are compared with those of other theoretical studies employing different techniques and various interactions.

nucl-th↗

arXiv2024

Look Within, Why LLMs Hallucinate: A Causal Perspective

The emergence of large language models (LLMs) is a milestone in generative artificial intelligence, achieving significant success in text comprehension and generation tasks. Despite the tremendous success of LLMs in many downstream tasks, they suffer from severe hallucination problems, posing significant challenges to the practical applications of LLMs. Most of the works about LLMs' hallucinations focus on data quality. Self-attention is a core module in transformer-based LLMs, while its potential relationship with LLMs' hallucination has been hardly investigated. To fill this gap, we study this problem from a causal perspective. We propose a method to intervene in LLMs' self-attention layers and maintain their structures and sizes intact. Specifically, we disable different self-attention layers in several popular open-source LLMs and then compare their degrees of hallucination with the original ones. We evaluate the intervened LLMs on hallucination assessment benchmarks and conclude that disabling some specific self-attention layers in the front or tail of the LLMs can alleviate hallucination issues. The study paves a new way for understanding and mitigating LLMs' hallucinations.

cs.CL↗

arXiv2024

Improving density matrix electronic structure method by deep learning

The combination of deep learning and ab initio materials calculations is emerging as a trending frontier of materials science research, with deep-learning density functional theory (DFT) electronic structure being particularly promising. In this work, we introduce a neural-network method for modeling the DFT density matrix, a fundamental yet previously unexplored quantity in deep-learning electronic structure. Utilizing an advanced neural network framework that leverages the nearsightedness and equivariance properties of the density matrix, the method demonstrates high accuracy and excellent generalizability in multiple example studies, as well as capability to precisely predict charge density and reproduce other electronic structure properties. Given the pivotal role of the density matrix in DFT as well as other computational methods, the current research introduces a novel approach to the deep-learning study of electronic structure properties, opening up new opportunities for deep-learning enhanced computational materials study.

physics.comp-ph↗

arXiv2024

Universal materials model of deep-learning density functional theory Hamiltonian

Realizing large materials models has emerged as a critical endeavor for materials research in the new era of artificial intelligence, but how to achieve this fantastic and challenging objective remains elusive. Here, we propose a feasible pathway to address this paramount pursuit by developing universal materials models of deep-learning density functional theory Hamiltonian (DeepH), enabling computational modeling of the complicated structure-property relationship of materials in general. By constructing a large materials database and substantially improving the DeepH method, we obtain a universal materials model of DeepH capable of handling diverse elemental compositions and material structures, achieving remarkable accuracy in predicting material properties. We further showcase a promising application of fine-tuning universal materials models for enhancing specific materials models. This work not only demonstrates the concept of DeepH's universal materials model but also lays the groundwork for developing large materials models, opening up significant opportunities for advancing artificial intelligence-driven materials discovery.

physics.comp-ph↗

arXiv2024

All in One Framework for Multimodal Re-identification in the Wild

In Re-identification (ReID), recent advancements yield noteworthy progress in both unimodal and cross-modal retrieval tasks. However, the challenge persists in developing a unified framework that could effectively handle varying multimodal data, including RGB, infrared, sketches, and textual information. Additionally, the emergence of large-scale models shows promising performance in various vision tasks but the foundation model in ReID is still blank. In response to these challenges, a novel multimodal learning paradigm for ReID is introduced, referred to as All-in-One (AIO), which harnesses a frozen pre-trained big model as an encoder, enabling effective multimodal retrieval without additional fine-tuning. The diverse multimodal data in AIO are seamlessly tokenized into a unified space, allowing the modality-shared frozen encoder to extract identity-consistent features comprehensively across all modalities. Furthermore, a meticulously crafted ensemble of cross-modality heads is designed to guide the learning trajectory. AIO is the \textbf{first} framework to perform all-in-one ReID, encompassing four commonly used modalities. Experiments on cross-modal and multimodal ReID reveal that AIO not only adeptly handles various modal data but also excels in challenging contexts, showcasing exceptional performance in zero-shot and domain generalization scenarios.

cs.CV↗

arXiv2024

Deep-Learning Database of Density Functional Theory Hamiltonians for Twisted Materials

Moiré-twisted materials have garnered significant research interest due to their distinctive properties and intriguing physics. However, conducting first-principles studies on such materials faces challenges, notably the formidable computational cost associated with simulating ultra-large twisted structures. This obstacle impedes the construction of a twisted materials database crucial for datadriven materials discovery. Here, by using high-throughput calculations and state-of-the-art neural network methods, we construct a Deep-learning Database of density functional theory (DFT) Hamiltonians for Twisted materials named DDHT. The DDHT database comprises trained neural-network models of over a hundred homo-bilayer and hetero-bilayer moiré-twisted materials. These models enable accurate prediction of the DFT Hamiltonian for these materials across arbitrary twist angles, with an averaged mean absolute error of approximately 1.0 meV or lower. The database facilitates the exploration of flat bands and correlated materials platforms within ultra-large twisted structures.

cond-mat.mtrl-sci↗

arXiv2024

Cafe-Mpc: A Cascaded-Fidelity Model Predictive Control Framework with Tuning-Free Whole-Body Control

This work introduces an optimization-based locomotion control framework for on-the-fly synthesis of complex dynamic maneuvers. At the core of the proposed framework is a cascaded-fidelity model predictive controller (Cafe-Mpc). Cafe-Mpc strategically relaxes the planning problem along the prediction horizon (i.e., with descending model fidelity, increasingly coarse time steps, and relaxed constraints) for computational and performance gains. This problem is numerically solved with an efficient customized multiple-shooting iLQR (MS-iLQR) solver that is tailored for hybrid systems. The action-value function from Cafe-Mpc is then used as the basis for a new value-function-based whole-body control (VWBC) technique that avoids additional tuning for the WBC. In this respect, the proposed framework unifies whole-body MPC and more conventional whole-body quadratic programming (QP), which have been treated as separate components in previous works. We study the effects of the cascaded relaxations in Cafe-Mpc on the tracking performance and required computation time. We also show that the Cafe-Mpc, if configured appropriately, advances the performance of whole-body MPC without necessarily increasing computational cost. Further, we show the superior performance of the proposed VWBC over the Riccati feedback controller in terms of constraint handling. The proposed framework enables accomplishing for the first time gymnastic-style running barrel rolls on the MIT Mini Cheetah. Video: https://youtu.be/YiNqrgj9mb8.

cs.RO↗

arXiv2024

Hyperelasticity of Blood Clots: Bridging the Gap between Microscopic and Continuum Scales

The biomechanical properties of blood clots, which are dictated by their compositions and micro-structures, play a critical role in determining their fates, occlusion, persistency, or embolization in the human circulatory system. While numerous constitutive models have emerged to describe the biomechanics of blood clots, the majority of these models have primarily focused on the macroscopic deformation of the clots and the resultant strain-stress correlations without depicting the microscopic contributions from their structural components, such as fibrin fibers, fibrin network and red blood cells. This work addresses the gap in current scientific understanding by quantifying how changes in the microstructure of blood clots affect its mechanical responses under different external stresses. We leverage our previous published work to develop a hyperelastic potential model for blood clots, which incorporates six distinct strain-energy components to describe the alignment of fibers, the entropic and enthalpic stretching of fibrin fibers, the buckling of these fibers, clot densification, and clot jamming.These strain-energy components are represented by a combination of simple harmonic oscillators, one-sided harmonic potentials, and a Gaussian potential. The proposed model, which is C0, C1, and C2 continuous with a total of 13 parameters, has been validated against three data sets: fibrin clot in tension, blood clot in compression, and blood clots in shear, demonstrating its robustness. Subsequent simulations of a microscopic blood clot model are performed to uncover mechanistic correlations for a majority of the hyperelastic potential's stiffness/strain parameters. Our results show that only one proposed term concerning fiber buckling needs further refinement, while the remaining five strain-energy terms appear to describe precisely what they were intended to.

physics.bio-ph↗

arXiv2024

Seamless Virtual Reality with Integrated Synchronizer and Synthesizer for Autonomous Driving

Virtual reality (VR) is a promising data engine for autonomous driving (AD). However, data fidelity in this paradigm is often degraded by VR inconsistency, for which the existing VR approaches become ineffective, as they ignore the inter-dependency between low-level VR synchronizer designs (i.e., data collector) and high-level VR synthesizer designs (i.e., data processor). This paper presents a seamless virtual reality SVR platform for AD, which mitigates such inconsistency, enabling VR agents to interact with each other in a shared symbiotic world. The crux to SVR is an integrated synchronizer and synthesizer IS2 design, which consists of a drift-aware lidar-inertial synchronizer for VR colocation and a motion-aware deep visual synthesis network for augmented reality image generation. We implement SVR on car-like robots in two sandbox platforms, achieving a cm-level VR colocalization accuracy and 3.2% VR image deviation, thereby avoiding missed collisions or model clippings. Experiments show that the proposed SVR reduces the intervention times, missed turns, and failure rates compared to other benchmarks. The SVR-trained neural network can handle unseen situations in real-world environments, by leveraging its knowledge learnt from the VR space.

cs.RO↗

arXiv2024

Experimental identification of force, velocity, and nematic order relationships in active nematic cell monolayers

Cell alignment often forms nematic order, which can lead to anomalous collective cell flow due to the so-called active force. Although it is appreciated that cell migration is driven by traction force, a quantitative evaluation of the relationships between the traction force, the nematic patterning, and the cell flow velocity is still elusive. Here we have found that cellular traction force aligns almost perfectly and is proportional in amplitude to the gradient of the nematic order tensor, not only near the topological defects but also globally. Furthermore, the flow in the monolayer was best described by adding nonlinear forces and a diffusion term derived from symmetry considerations. These nonlinear active forces enhance density instability but suppress bending instability, explaining why cell accumulation and dispersion can occur in neural progenitor cell culture while their ordering pattern is stable.

cond-mat.soft↗

arXiv2024

Equivariant Neural Network Force Fields for Magnetic Materials

Neural network force fields have significantly advanced ab initio atomistic simulations across diverse fields. However, their application in the realm of magnetic materials is still in its early stage due to challenges posed by the subtle magnetic energy landscape and the difficulty of obtaining training data. Here we introduce a data-efficient neural network architecture to represent density functional theory total energy, atomic forces, and magnetic forces as functions of atomic and magnetic structures. Our approach incorporates the principle of equivariance under the three-dimensional Euclidean group into the neural network model. Through systematic experiments on various systems, including monolayer magnets, curved nanotube magnets, and moiré-twisted bilayer magnets of $\text{CrI}_{3}$, we showcase the method's high efficiency and accuracy, as well as exceptional generalization ability. The work creates opportunities for exploring magnetic phenomena in large-scale materials systems.

cond-mat.mtrl-sci↗

arXiv2024

Deep-learning density functional perturbation theory

Calculating perturbation response properties of materials from first principles provides a vital link between theory and experiment, but is bottlenecked by the high computational cost. Here a general framework is proposed to perform density functional perturbation theory (DFPT) calculations by neural networks, greatly improving the computational efficiency. Automatic differentiation is applied on neural networks, facilitating accurate computation of derivatives. High efficiency and good accuracy of the approach are demonstrated by studying electron-phonon coupling and related physical quantities. This work brings deep-learning density functional theory and DFPT into a unified framework, creating opportunities for developing ab initio artificial intelligence.

physics.comp-ph↗

arXiv2024

DeepH-2: Enhancing deep-learning electronic structure via an equivariant local-coordinate transformer

Deep-learning electronic structure calculations show great potential for revolutionizing the landscape of computational materials research. However, current neural-network architectures are not deemed suitable for widespread general-purpose application. Here we introduce a framework of equivariant local-coordinate transformer, designed to enhance the deep-learning density functional theory Hamiltonian referred to as DeepH-2. Unlike previous models such as DeepH and DeepH-E3, DeepH-2 seamlessly integrates the simplicity of local-coordinate transformations and the mathematical elegance of equivariant neural networks, effectively overcoming their respective disadvantages. Based on our comprehensive experiments, DeepH-2 demonstrates superiority over its predecessors in both efficiency and accuracy, showcasing state-of-the-art performance. This advancement opens up opportunities for exploring universal neural network models or even large materials models.

physics.comp-ph↗

arXiv2024

LL-GNN: Low Latency Graph Neural Networks on FPGAs for High Energy Physics

This work presents a novel reconfigurable architecture for Low Latency Graph Neural Network (LL-GNN) designs for particle detectors, delivering unprecedented low latency performance. Incorporating FPGA-based GNNs into particle detectors presents a unique challenge since it requires sub-microsecond latency to deploy the networks for online event selection with a data rate of hundreds of terabytes per second in the Level-1 triggers at the CERN Large Hadron Collider experiments. This paper proposes a novel outer-product based matrix multiplication approach, which is enhanced by exploiting the structured adjacency matrix and a column-major data layout. Moreover, a fusion step is introduced to further reduce the end-to-end design latency by eliminating unnecessary boundaries. Furthermore, a GNN-specific algorithm-hardware co-design approach is presented which not only finds a design with a much better latency but also finds a high accuracy design under given latency constraints. To facilitate this, a customizable template for this low latency GNN hardware architecture has been designed and open-sourced, which enables the generation of low-latency FPGA designs with efficient resource utilization using a high-level synthesis tool. Evaluation results show that our FPGA implementation is up to 9.0 times faster and achieves up to 13.1 times higher power efficiency than a GPU implementation. Compared to the previous FPGA implementations, this work achieves 6.51 to 16.7 times lower latency. Moreover, the latency of our FPGA design is sufficiently low to enable deployment of GNNs in a sub-microsecond, real-time collider trigger system, enabling it to benefit from improved accuracy. The proposed LL-GNN design advances the next generation of trigger systems by enabling sophisticated algorithms to process experimental data efficiently.

cs.AR↗

arXiv2023

Online Statistical Inference for Stochastic Optimization via Kiefer-Wolfowitz Methods

This paper investigates the problem of online statistical inference of model parameters in stochastic optimization problems via the Kiefer-Wolfowitz algorithm with random search directions. We first present the asymptotic distribution for the Polyak-Ruppert-averaging type Kiefer-Wolfowitz (AKW) estimators, whose asymptotic covariance matrices depend on the distribution of search directions and the function-value query complexity. The distributional result reflects the trade-off between statistical efficiency and function query complexity. We further analyze the choice of random search directions to minimize certain summary statistics of the asymptotic covariance matrix. Based on the asymptotic distribution, we conduct online statistical inference by providing two construction procedures of valid confidence intervals.

math.ST↗

arXiv2023

Federated Learning for Generalization, Robustness, Fairness: A Survey and Benchmark

Federated learning has emerged as a promising paradigm for privacy-preserving collaboration among different parties. Recently, with the popularity of federated learning, an influx of approaches have delivered towards different realistic challenges. In this survey, we provide a systematic overview of the important and recent developments of research on federated learning. Firstly, we introduce the study history and terminology definition of this area. Then, we comprehensively review three basic lines of research: generalization, robustness, and fairness, by introducing their respective background concepts, task settings, and main challenges. We also offer a detailed overview of representative literature on both methods and datasets. We further benchmark the reviewed methods on several well-known datasets. Finally, we point out several open issues in this field and suggest opportunities for further research. We also provide a public website to continuously track developments in this fast advancing field: https://github.com/WenkeHuang/MarsFL.

cs.LG↗

arXiv2023

An Efficient Imbalance-Aware Federated Learning Approach for Wearable Healthcare with Autoregressive Ratio Observation

Widely available healthcare services are now getting popular because of advancements in wearable sensing techniques and mobile edge computing. People's health information is collected by edge devices such as smartphones and wearable bands for further analysis on servers, then send back suggestions and alerts for abnormal conditions. The recent emergence of federated learning allows users to train private data on local devices while updating models collaboratively. However, the heterogeneous distribution of the health condition data may lead to significant risks to model performance due to class imbalance. Meanwhile, as FL training is powered by sharing gradients only with the server, training data is almost inaccessible. The conventional solutions to class imbalance do not work for federated learning. In this work, we propose a new federated learning framework FedImT, dedicated to addressing the challenges of class imbalance in federated learning scenarios. FedImT contains an online scheme that can estimate the data composition during each round of aggregation, then introduces a self-attenuating iterative equivalent to track variations of multiple estimations and promptly tweak the balance of the loss computing for minority classes. Experiments demonstrate the effectiveness of FedImT in solving the imbalance problem without extra energy consumption and avoiding privacy risks.

cs.LG↗