arXiv subjects

Wei Hu

Publications and source records attributed to Wei Hu.

At least 145 records · Page 8Linked to original sources

arXiv2024

A fast low-rank inversion algorithm of dielectric matrix in GW approximation

The dielectric response function and its inverse are crucial physical quantities in materials science. We propose an accurate and efficient strategy to invert the dielectric function matrix. The GW approximation, a powerful approach to accurately describe many-body excited states, is taken as an application to demonstrate accuracy and efficiency. We incorporate the interpolative separable density fitting (ISDF) algorithm with Sherman--Morrison--Woodbury (SMW) formula to accelerate the inversion process by exploiting low-rank properties of dielectric function in plane-wave GW calculations. Our ISDF--SMW strategy produces accurate quasiparticle energies with $O(N_{\mathrm{r}}N_{\mathrm{e}}^2)$ computational cost $(N_{\mathrm{e}}$ is the number of electrons and $N_{\mathrm{r}}=100$--$1000N_{\mathrm{e}}$ is the number of grid points) with negligible small error of $0.03$ eV for both complex molecules and solids. This new strategy for inverting the dielectric matrix can be $50\times$ faster than the current state-of-the-art implementation in BerkeleyGW, resulting in two orders of magnitude speedup for total GW calculations.

math.NA↗

arXiv2024

Dataflow-Guided Retrieval Augmentation for Repository-Level Code Completion

Recent years have witnessed the deployment of code language models (LMs) in various code intelligence tasks such as code completion. Yet, it is challenging for pre-trained LMs to generate correct completions in private repositories. Previous studies retrieve cross-file context based on import relations or text similarity, which is insufficiently relevant to completion targets. In this paper, we propose a dataflow-guided retrieval augmentation approach, called DraCo, for repository-level code completion. DraCo parses a private repository into code entities and establishes their relations through an extended dataflow analysis, forming a repo-specific context graph. Whenever triggering code completion, DraCo precisely retrieves relevant background knowledge from the repo-specific context graph and generates well-formed prompts to query code LMs. Furthermore, we construct a large Python dataset, ReccEval, with more diverse completion targets. Our experiments demonstrate the superior accuracy and applicable efficiency of DraCo, improving code exact match by 3.43% and identifier F1-score by 3.27% on average compared to the state-of-the-art approach.

cs.SE↗

arXiv2024

Multi-Aspect Controllable Text Generation with Disentangled Counterfactual Augmentation

Multi-aspect controllable text generation aims to control the generated texts in attributes from multiple aspects (e.g., "positive" from sentiment and "sport" from topic). For ease of obtaining training samples, existing works neglect attribute correlations formed by the intertwining of different attributes. Particularly, the stereotype formed by imbalanced attribute correlations significantly affects multi-aspect control. In this paper, we propose MAGIC, a new multi-aspect controllable text generation method with disentangled counterfactual augmentation. We alleviate the issue of imbalanced attribute correlations during training using counterfactual feature vectors in the attribute latent space by disentanglement. During inference, we enhance attribute correlations by target-guided counterfactual augmentation to further improve multi-aspect control. Experiments show that MAGIC outperforms state-of-the-art baselines in both imbalanced and balanced attribute correlation scenarios. Our source code and data are available at https://github.com/nju-websoft/MAGIC.

cs.CL↗

arXiv2024

LTGC: Long-tail Recognition via Leveraging LLMs-driven Generated Content

Long-tail recognition is challenging because it requires the model to learn good representations from tail categories and address imbalances across all categories. In this paper, we propose a novel generative and fine-tuning framework, LTGC, to handle long-tail recognition via leveraging generated content. Firstly, inspired by the rich implicit knowledge in large-scale models (e.g., large language models, LLMs), LTGC leverages the power of these models to parse and reason over the original tail data to produce diverse tail-class content. We then propose several novel designs for LTGC to ensure the quality of the generated data and to efficiently fine-tune the model using both the generated and original data. The visualization demonstrates the effectiveness of the generation module in LTGC, which produces accurate and diverse tail data. Additionally, the experimental results demonstrate that our LTGC outperforms existing state-of-the-art methods on popular long-tailed benchmarks.

cs.CV↗

arXiv2024

Using physics-based simulation towards eliminating empiricism in extraterrestrial terramechanics applications

Recently, there has been a surge of international interest in extraterrestrial exploration targeting the Moon, Mars, the moons of Mars, and various asteroids. This contribution discusses how current state-of-the-art Earth-based testing for designing rovers and landers for these missions currently leads to overly optimistic conclusions about the behavior of these devices upon deployment on the targeted celestial bodies. The key misconception is that gravitational offset is necessary during the \textit{terramechanics} testing of rover and lander prototypes on Earth. The body of evidence supporting our argument is tied to a small number of studies conducted during parabolic flights and insights derived from newly revised scaling laws. We argue that what has prevented the community from fully diagnosing the problem at hand is the absence of effective physics-based models capable of simulating terramechanics under low gravity conditions. We developed such a physics-based simulator and utilized it to gauge the mobility of early prototypes of the Volatiles Investigating Polar Exploration Rover (VIPER), which is slated to depart for the Moon in November 2024. This contribution discusses the results generated by this simulator, how they correlate with physical test results from the NASA-Glenn SLOPE lab, and the fallacy of the gravitational offset in rover and lander testing. The simulator developed is open sourced and made publicly available for unfettered use; it can support principled studies that extend beyond trafficability analysis to provide insights into in-situ resource utilization activities, e.g., digging, bulldozing, and berming in low gravity.

astro-ph.IM↗

arXiv2024

Bias Amplification Enhances Minority Group Performance

Neural networks produced by standard training are known to suffer from poor accuracy on rare subgroups despite achieving high accuracy on average, due to the correlations between certain spurious features and labels. Previous approaches based on worst-group loss minimization (e.g. Group-DRO) are effective in improving worse-group accuracy but require expensive group annotations for all the training samples. In this paper, we focus on the more challenging and realistic setting where group annotations are only available on a small validation set or are not available at all. We propose BAM, a novel two-stage training algorithm: in the first stage, the model is trained using a bias amplification scheme via introducing a learnable auxiliary variable for each training sample; in the second stage, we upweight the samples that the bias-amplified model misclassifies, and then continue training the same model on the reweighted dataset. Empirically, BAM achieves competitive performance compared with existing methods evaluated on spurious correlation benchmarks in computer vision and natural language processing. Moreover, we find a simple stopping criterion based on minimum class accuracy difference that can remove the need for group annotations, with little or no loss in worst-group accuracy. We perform extensive analyses and ablations to verify the effectiveness and robustness of our algorithm in varying class and group imbalance ratios.

cs.LG↗

arXiv2024

Dichotomy of Early and Late Phase Implicit Biases Can Provably Induce Grokking

Recent work by Power et al. (2022) highlighted a surprising "grokking" phenomenon in learning arithmetic tasks: a neural net first "memorizes" the training set, resulting in perfect training accuracy but near-random test accuracy, and after training for sufficiently longer, it suddenly transitions to perfect test accuracy. This paper studies the grokking phenomenon in theoretical setups and shows that it can be induced by a dichotomy of early and late phase implicit biases. Specifically, when training homogeneous neural nets with large initialization and small weight decay on both classification and regression tasks, we prove that the training process gets trapped at a solution corresponding to a kernel predictor for a long time, and then a very sharp transition to min-norm/max-margin predictors occurs, leading to a dramatic change in test accuracy.

cs.LG↗

arXiv2024

Generative 3D Part Assembly via Part-Whole-Hierarchy Message Passing

Generative 3D part assembly involves understanding part relationships and predicting their 6-DoF poses for assembling a realistic 3D shape. Prior work often focus on the geometry of individual parts, neglecting part-whole hierarchies of objects. Leveraging two key observations: 1) super-part poses provide strong hints about part poses, and 2) predicting super-part poses is easier due to fewer superparts, we propose a part-whole-hierarchy message passing network for efficient 3D part assembly. We first introduce super-parts by grouping geometrically similar parts without any semantic labels. Then we employ a part-whole hierarchical encoder, wherein a super-part encoder predicts latent super-part poses based on input parts. Subsequently, we transform the point cloud using the latent poses, feeding it to the part encoder for aggregating super-part information and reasoning about part relationships to predict all part poses. In training, only ground-truth part poses are required. During inference, the predicted latent poses of super-parts enhance interpretability. Experimental results on the PartNet dataset show that our method achieves state-of-the-art performance in part and connectivity accuracy and enables an interpretable hierarchical part assembly. Code is available at https://github.com/pkudba/3DHPA.

cs.CV↗

arXiv2024

HERTA: A High-Efficiency and Rigorous Training Algorithm for Unfolded Graph Neural Networks

As a variant of Graph Neural Networks (GNNs), Unfolded GNNs offer enhanced interpretability and flexibility over traditional designs. Nevertheless, they still suffer from scalability challenges when it comes to the training cost. Although many methods have been proposed to address the scalability issues, they mostly focus on per-iteration efficiency, without worst-case convergence guarantees. Moreover, those methods typically add components to or modify the original model, thus possibly breaking the interpretability of Unfolded GNNs. In this paper, we propose HERTA: a High-Efficiency and Rigorous Training Algorithm for Unfolded GNNs that accelerates the whole training process, achieving a nearly-linear time worst-case training guarantee. Crucially, HERTA converges to the optimum of the original model, thus preserving the interpretability of Unfolded GNNs. Additionally, as a byproduct of HERTA, we propose a new spectral sparsification method applicable to normalized and regularized graph Laplacians that ensures tighter bounds for our algorithm than existing spectral sparsifiers do. Experiments on real-world datasets verify the superiority of HERTA as well as its adaptability to various loss functions and optimizers.

cs.LG↗

arXiv2024

KnowLA: Enhancing Parameter-efficient Finetuning with Knowledgeable Adaptation

Parameter-efficient finetuning (PEFT) is a key technique for adapting large language models (LLMs) to downstream tasks. In this paper, we study leveraging knowledge graph embeddings to improve the effectiveness of PEFT. We propose a knowledgeable adaptation method called KnowLA. It inserts an adaptation layer into an LLM to integrate the embeddings of entities appearing in the input text. The adaptation layer is trained in combination with LoRA on instruction data. Experiments on six benchmarks with two popular LLMs and three knowledge graphs demonstrate the effectiveness and robustness of KnowLA. We show that \modelname can help activate the relevant parameterized knowledge in an LLM to answer a question without changing its parameters or input prompts.

cs.CL↗

arXiv2024

Generating Explanations to Understand and Repair Embedding-based Entity Alignment

Entity alignment (EA) seeks identical entities in different knowledge graphs, which is a long-standing task in the database research. Recent work leverages deep learning to embed entities in vector space and align them via nearest neighbor search. Although embedding-based EA has gained marked success in recent years, it lacks explanations for alignment decisions. In this paper, we present the first framework that can generate explanations for understanding and repairing embedding-based EA results. Given an EA pair produced by an embedding model, we first compare its neighbor entities and relations to build a matching subgraph as a local explanation. We then construct an alignment dependency graph to understand the pair from an abstract perspective. Finally, we repair the pair by resolving three types of alignment conflicts based on dependency graphs. Experiments on a variety of EA datasets demonstrate the effectiveness, generalization, and robustness of our framework in explaining and repairing embedding-based EA results.

cs.CL↗

arXiv2024

CasSR: Activating Image Power for Real-World Image Super-Resolution

The objective of image super-resolution is to generate clean and high-resolution images from degraded versions. Recent advancements in diffusion modeling have led to the emergence of various image super-resolution techniques that leverage pretrained text-to-image (T2I) models. Nevertheless, due to the prevalent severe degradation in low-resolution images and the inherent characteristics of diffusion models, achieving high-fidelity image restoration remains challenging. Existing methods often exhibit issues including semantic loss, artifacts, and the introduction of spurious content not present in the original image. To tackle this challenge, we propose Cascaded diffusion for Super-Resolution, CasSR , a novel method designed to produce highly detailed and realistic images. In particular, we develop a cascaded controllable diffusion model that aims to optimize the extraction of information from low-resolution images. This model generates a preliminary reference image to facilitate initial information extraction and degradation mitigation. Furthermore, we propose a multi-attention mechanism to enhance the T2I model's capability in maximizing the restoration of the original image content. Through a comprehensive blend of qualitative and quantitative analyses, we substantiate the efficacy and superiority of our approach.

cs.CV↗

arXiv2024

Near-Interpolators: Rapid Norm Growth and the Trade-Off between Interpolation and Generalization

We study the generalization capability of nearly-interpolating linear regressors: $\boldsymbolβ$'s whose training error $τ$ is positive but small, i.e., below the noise floor. Under a random matrix theoretic assumption on the data distribution and an eigendecay assumption on the data covariance matrix $\boldsymbolΣ$, we demonstrate that any near-interpolator exhibits rapid norm growth: for $τ$ fixed, $\boldsymbolβ$ has squared $\ell_2$-norm $\mathbb{E}[\|{\boldsymbolβ}\|_{2}^{2}] = Ω(n^α)$ where $n$ is the number of samples and $α>1$ is the exponent of the eigendecay, i.e., $λ_i(\boldsymbolΣ) \sim i^{-α}$. This implies that existing data-independent norm-based bounds are necessarily loose. On the other hand, in the same regime we precisely characterize the asymptotic trade-off between interpolation and generalization. Our characterization reveals that larger norm scaling exponents $α$ correspond to worse trade-offs between interpolation and generalization. We verify empirically that a similar phenomenon holds for nearly-interpolating shallow neural networks.

stat.ML↗

arXiv2024

Score-Based Point Cloud Denoising

Point clouds acquired from scanning devices are often perturbed by noise, which affects downstream tasks such as surface reconstruction and analysis. The distribution of a noisy point cloud can be viewed as the distribution of a set of noise-free samples $p(x)$ convolved with some noise model $n$, leading to $(p * n)(x)$ whose mode is the underlying clean surface. To denoise a noisy point cloud, we propose to increase the log-likelihood of each point from $p * n$ via gradient ascent -- iteratively updating each point's position. Since $p * n$ is unknown at test-time, and we only need the score (i.e., the gradient of the log-probability function) to perform gradient ascent, we propose a neural network architecture to estimate the score of $p * n$ given only noisy point clouds as input. We derive objective functions for training the network and develop a denoising algorithm leveraging on the estimated scores. Experiments demonstrate that the proposed model outperforms state-of-the-art methods under a variety of noise models, and shows the potential to be applied in other tasks such as point cloud upsampling. The code is available at \url{https://github.com/luost26/score-denoise}.

cs.CV↗

arXiv2024

DHGCN: Dynamic Hop Graph Convolution Network for Self-Supervised Point Cloud Learning

Recent works attempt to extend Graph Convolution Networks (GCNs) to point clouds for classification and segmentation tasks. These works tend to sample and group points to create smaller point sets locally and mainly focus on extracting local features through GCNs, while ignoring the relationship between point sets. In this paper, we propose the Dynamic Hop Graph Convolution Network (DHGCN) for explicitly learning the contextual relationships between the voxelized point parts, which are treated as graph nodes. Motivated by the intuition that the contextual information between point parts lies in the pairwise adjacent relationship, which can be depicted by the hop distance of the graph quantitatively, we devise a novel self-supervised part-level hop distance reconstruction task and design a novel loss function accordingly to facilitate training. In addition, we propose the Hop Graph Attention (HGA), which takes the learned hop distance as input for producing attention weights to allow edge features to contribute distinctively in aggregation. Eventually, the proposed DHGCN is a plug-and-play module that is compatible with point-based backbone networks. Comprehensive experiments on different backbones and tasks demonstrate that our self-supervised method achieves state-of-the-art performance. Our source code is available at: https://github.com/Jinec98/DHGCN.

cs.CV↗

arXiv2024

Knowledge Graph Error Detection with Contrastive Confidence Adaption

Knowledge graphs (KGs) often contain various errors. Previous works on detecting errors in KGs mainly rely on triplet embedding from graph structure. We conduct an empirical study and find that these works struggle to discriminate noise from semantically-similar correct triplets. In this paper, we propose a KG error detection model CCA to integrate both textual and graph structural information from triplet reconstruction for better distinguishing semantics. We design interactive contrastive learning to capture the differences between textual and structural patterns. Furthermore, we construct realistic datasets with semantically-similar noise and adversarial noise. Experimental results demonstrate that CCA outperforms state-of-the-art baselines, especially in detecting semantically-similar noise and adversarial noise.

cs.CL↗

arXiv2024

InvariantOODG: Learning Invariant Features of Point Clouds for Out-of-Distribution Generalization

The convenience of 3D sensors has led to an increase in the use of 3D point clouds in various applications. However, the differences in acquisition devices or scenarios lead to divergence in the data distribution of point clouds, which requires good generalization of point cloud representation learning methods. While most previous methods rely on domain adaptation, which involves fine-tuning pre-trained models on target domain data, this may not always be feasible in real-world scenarios where target domain data may be unavailable. To address this issue, we propose InvariantOODG, which learns invariability between point clouds with different distributions using a two-branch network to extract local-to-global features from original and augmented point clouds. Specifically, to enhance local feature learning of point clouds, we define a set of learnable anchor points that locate the most useful local regions and two types of transformations to augment the input point clouds. The experimental results demonstrate the effectiveness of the proposed model on 3D domain generalization benchmarks.

cs.CV↗

arXiv2024

Complex-valued K-means clustering of interpolative separable density fitting algorithm for large-scale hybrid functional enabled \textit{ab initio} molecular dynamics simulations within plane waves

K-means clustering, as a classic unsupervised machine learning algorithm, is the key step to select the interpolation sampling points in interpolative separable density fitting (ISDF) decomposition. Real-valued K-means clustering for accelerating the ISDF decomposition has been demonstrated for large-scale hybrid functional enabled \textit{ab initio} molecular dynamics (hybrid AIMD) simulations within plane-wave basis sets where the Kohn-Sham orbitals are real-valued. However, it is unclear whether such K-means clustering works for complex-valued Kohn-Sham orbitals. Here, we apply the K-means clustering into hybrid AIMD simulations for complex-valued Kohn-Sham orbitals and use an improved weight function defined as the sum of the square modulus of complex-valued Kohn-Sham orbitals in K-means clustering. Numerical results demonstrate that this improved weight function in K-means clustering algorithm yields smoother and more delocalized interpolation sampling points, resulting in smoother energy potential, smaller energy drift and longer time steps for hybrid AIMD simulations compared to the previous weight function used in the real-valued K-means algorithm. In particular, we find that this improved algorithm can obtain more accurate oxygen-oxygen radial distribution functions in liquid water molecules and more accurate power spectrum in crystal silicon dioxide compared to the previous K-means algorithm. Finally, we describe a massively parallel implementation of this ISDF decomposition to accelerate large-scale complex-valued hybrid AIMD simulations containing thousands of atoms (2,744 atoms), which can scale up to 5,504 CPU cores on modern supercomputers.

physics.comp-ph↗