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Researcher profile

Zhihui Zhu

Zhihui Zhu contributes to research discovery and scholarly infrastructure.

ResearcherAffiliation not importedOpen to collaborate
Machine Learningmath.OCArtificial IntelligenceComputer Visioneess.IVInformation Theorymath.ITComputation and Languageeess.SPMultiagent Systemsquant-ph

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Published work

12 published item(s)

preprint2026arXiv

ChemVA: Advancing Large Language Models on Chemical Reaction Diagrams Understanding

While Large Language Models (LLMs) have revolutionized scientific text processing, they exhibit a significant capability gap when interpreting chemical reaction diagrams. We identify two fundamental bottlenecks restricting current systems: a Visual Deficit, where generic vision encoders struggle to resolve the strict topological connectivity of dense molecular graphs, and a Semantic Disconnect, where standard linear strings, such as SMILES, fail to effectively activate the model's latent chemical reasoning. To bridge these gaps, we propose the Chemical Visual Activation (ChemVA) framework, which employs a Visual Anchor mechanism to ground functional groups via hybrid-granularity detection, followed by a semantic alignment approach that translates visual features into entity names to maximize knowledge activation in LLMs. We evaluate our approach on OCRD-Bench, a newly constructed dataset featuring dense visual-semantic contexts and comprehensive reaction coverage to evaluate the full spectrum from recognition to reasoning. Extensive experiments on OCRD-Bench demonstrate that ChemVA achieves 92.0% structural recognition accuracy. By bridging visual and semantic bottlenecks, our framework delivers a consistent performance gain of approximately 20 percentage points across 9 diverse LLMs, enabling open-weight models to rival proprietary SOTA systems in complex chemical reasoning tasks.

0 citations0 reviewsNo code linkedOpen access
preprint2026arXiv

SMCEvolve: Principled Scientific Discovery via Sequential Monte Carlo Evolution

LLM-driven program evolution has emerged as a powerful tool for automated scientific discovery, yet existing frameworks offer no principled guide for designing their individual components and provide no guarantee that the search converges. We introduce SMCEvolve, which recasts program search as sampling from a reward-tilted target distribution and approximates it with a Sequential Monte Carlo (SMC) sampler. From this view, three core mechanisms emerge as principled components: adaptive parent resampling, mixture of mutation with acceptance, and automatic convergence control. We further provide a finite-sample complexity analysis that bounds the LLM-call budget required to reach a target approximation error. Across math, algorithm efficiency, symbolic regression, and end-to-end ML research benchmarks, SMCEvolve surpasses state-of-the-art evolving systems while using fewer LLM calls under self-determined termination. The code is available at https://github.com/kongwanbianjinyu/SMCEvolve.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Convolutional Normalization: Improving Deep Convolutional Network Robustness and Training

Normalization techniques have become a basic component in modern convolutional neural networks (ConvNets). In particular, many recent works demonstrate that promoting the orthogonality of the weights helps train deep models and improve robustness. For ConvNets, most existing methods are based on penalizing or normalizing weight matrices derived from concatenating or flattening the convolutional kernels. These methods often destroy or ignore the benign convolutional structure of the kernels; therefore, they are often expensive or impractical for deep ConvNets. In contrast, we introduce a simple and efficient "Convolutional Normalization" (ConvNorm) method that can fully exploit the convolutional structure in the Fourier domain and serve as a simple plug-and-play module to be conveniently incorporated into any ConvNets. Our method is inspired by recent work on preconditioning methods for convolutional sparse coding and can effectively promote each layer's channel-wise isometry. Furthermore, we show that our ConvNorm can reduce the layerwise spectral norm of the weight matrices and hence improve the Lipschitzness of the network, leading to easier training and improved robustness for deep ConvNets. Applied to classification under noise corruptions and generative adversarial network (GAN), we show that the ConvNorm improves the robustness of common ConvNets such as ResNet and the performance of GAN. We verify our findings via numerical experiments on CIFAR and ImageNet.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

On the Optimization Landscape of Neural Collapse under MSE Loss: Global Optimality with Unconstrained Features

When training deep neural networks for classification tasks, an intriguing empirical phenomenon has been widely observed in the last-layer classifiers and features, where (i) the class means and the last-layer classifiers all collapse to the vertices of a Simplex Equiangular Tight Frame (ETF) up to scaling, and (ii) cross-example within-class variability of last-layer activations collapses to zero. This phenomenon is called Neural Collapse (NC), which seems to take place regardless of the choice of loss functions. In this work, we justify NC under the mean squared error (MSE) loss, where recent empirical evidence shows that it performs comparably or even better than the de-facto cross-entropy loss. Under a simplified unconstrained feature model, we provide the first global landscape analysis for vanilla nonconvex MSE loss and show that the (only!) global minimizers are neural collapse solutions, while all other critical points are strict saddles whose Hessian exhibit negative curvature directions. Furthermore, we justify the usage of rescaled MSE loss by probing the optimization landscape around the NC solutions, showing that the landscape can be improved by tuning the rescaling hyperparameters. Finally, our theoretical findings are experimentally verified on practical network architectures.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Quantum state tomography with tensor train cross approximation

It has been recently shown that a state generated by a one-dimensional noisy quantum computer is well approximated by a matrix product operator with a finite bond dimension independent of the number of qubits. We show that full quantum state tomography can be performed for such a state with a minimal number of measurement settings using a method known as tensor train cross approximation. The method works for reconstructing full rank density matrices and only requires measuring local operators, which are routinely performed in state-of-art experimental quantum platforms. Our method requires exponentially fewer state copies than the best known tomography method for unstructured states and local measurements. The fidelity of our reconstructed state can be further improved via supervised machine learning, without demanding more experimental data. Scalable tomography is achieved if the full state can be reconstructed from local reductions.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Robust Training under Label Noise by Over-parameterization

Recently, over-parameterized deep networks, with increasingly more network parameters than training samples, have dominated the performances of modern machine learning. However, when the training data is corrupted, it has been well-known that over-parameterized networks tend to overfit and do not generalize. In this work, we propose a principled approach for robust training of over-parameterized deep networks in classification tasks where a proportion of training labels are corrupted. The main idea is yet very simple: label noise is sparse and incoherent with the network learned from clean data, so we model the noise and learn to separate it from the data. Specifically, we model the label noise via another sparse over-parameterization term, and exploit implicit algorithmic regularizations to recover and separate the underlying corruptions. Remarkably, when trained using such a simple method in practice, we demonstrate state-of-the-art test accuracy against label noise on a variety of real datasets. Furthermore, our experimental results are corroborated by theory on simplified linear models, showing that exact separation between sparse noise and low-rank data can be achieved under incoherent conditions. The work opens many interesting directions for improving over-parameterized models by using sparse over-parameterization and implicit regularization.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Sparsity-guided Network Design for Frame Interpolation

DNN-based frame interpolation, which generates intermediate frames from two consecutive frames, is often dependent on model architectures with a large number of features, preventing their deployment on systems with limited resources, such as mobile devices. We present a compression-driven network design for frame interpolation that leverages model pruning through sparsity-inducing optimization to greatly reduce the model size while attaining higher performance. Concretely, we begin by compressing the recently proposed AdaCoF model and demonstrating that a 10 times compressed AdaCoF performs similarly to its original counterpart, where different strategies for using layerwise sparsity information as a guide are comprehensively investigated under a variety of hyperparameter settings. We then enhance this compressed model by introducing a multi-resolution warping module, which improves visual consistency with multi-level details. As a result, we achieve a considerable performance gain with a quarter of the size of the original AdaCoF. In addition, our model performs favorably against other state-of-the-art approaches on a wide variety of datasets. We note that the suggested compression-driven framework is generic and can be easily transferred to other DNN-based frame interpolation algorithms. The source code is available at https://github.com/tding1/CDFI.

0 citations0 reviewsNo code linkedOpen access
preprint2021arXiv

Half-Space Proximal Stochastic Gradient Method for Group-Sparsity Regularized Problem

Optimizing with group sparsity is significant in enhancing model interpretability in machining learning applications, e.g., feature selection, compressed sensing and model compression. However, for large-scale stochastic training problems, effective group sparsity exploration are typically hard to achieve. Particularly, the state-of-the-art stochastic optimization algorithms usually generate merely dense solutions. To overcome this shortage, we propose a stochastic method -- Half-space Stochastic Projected Gradient (HSPG) method to search solutions of high group sparsity while maintain the convergence. Initialized by a simple Prox-SG Step, the HSPG method relies on a novel Half-Space Step to substantially boost the sparsity level. Numerically, HSPG demonstrates its superiority in deep neural networks, e.g., VGG16, ResNet18 and MobileNetV1, by computing solutions of higher group sparsity, competitive objective values and generalization accuracy.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

A Nonconvex Approach for Exact and Efficient Multichannel Sparse Blind Deconvolution

We study the multi-channel sparse blind deconvolution (MCS-BD) problem, whose task is to simultaneously recover a kernel $\mathbf a$ and multiple sparse inputs $\{\mathbf x_i\}_{i=1}^p$ from their circulant convolution $\mathbf y_i = \mathbf a \circledast \mathbf x_i $ ($i=1,\cdots,p$). We formulate the task as a nonconvex optimization problem over the sphere. Under mild statistical assumptions of the data, we prove that the vanilla Riemannian gradient descent (RGD) method, with random initializations, provably recovers both the kernel $\mathbf a$ and the signals $\{\mathbf x_i\}_{i=1}^p$ up to a signed shift ambiguity. In comparison with state-of-the-art results, our work shows significant improvements in terms of sample complexity and computational efficiency. Our theoretical results are corroborated by numerical experiments, which demonstrate superior performance of the proposed approach over the previous methods on both synthetic and real datasets.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

Finding the Sparsest Vectors in a Subspace: Theory, Algorithms, and Applications

The problem of finding the sparsest vector (direction) in a low dimensional subspace can be considered as a homogeneous variant of the sparse recovery problem, which finds applications in robust subspace recovery, dictionary learning, sparse blind deconvolution, and many other problems in signal processing and machine learning. However, in contrast to the classical sparse recovery problem, the most natural formulation for finding the sparsest vector in a subspace is usually nonconvex. In this paper, we overview recent advances on global nonconvex optimization theory for solving this problem, ranging from geometric analysis of its optimization landscapes, to efficient optimization algorithms for solving the associated nonconvex optimization problem, to applications in machine intelligence, representation learning, and imaging sciences. Finally, we conclude this review by pointing out several interesting open problems for future research.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

Orthant Based Proximal Stochastic Gradient Method for $\ell_1$-Regularized Optimization

Sparsity-inducing regularization problems are ubiquitous in machine learning applications, ranging from feature selection to model compression. In this paper, we present a novel stochastic method -- Orthant Based Proximal Stochastic Gradient Method (OBProx-SG) -- to solve perhaps the most popular instance, i.e., the l1-regularized problem. The OBProx-SG method contains two steps: (i) a proximal stochastic gradient step to predict a support cover of the solution; and (ii) an orthant step to aggressively enhance the sparsity level via orthant face projection. Compared to the state-of-the-art methods, e.g., Prox-SG, RDA and Prox-SVRG, the OBProx-SG not only converges to the global optimal solutions (in convex scenario) or the stationary points (in non-convex scenario), but also promotes the sparsity of the solutions substantially. Particularly, on a large number of convex problems, OBProx-SG outperforms the existing methods comprehensively in the aspect of sparsity exploration and objective values. Moreover, the experiments on non-convex deep neural networks, e.g., MobileNetV1 and ResNet18, further demonstrate its superiority by achieving the solutions of much higher sparsity without sacrificing generalization accuracy.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

Robust Recovery via Implicit Bias of Discrepant Learning Rates for Double Over-parameterization

Recent advances have shown that implicit bias of gradient descent on over-parameterized models enables the recovery of low-rank matrices from linear measurements, even with no prior knowledge on the intrinsic rank. In contrast, for robust low-rank matrix recovery from grossly corrupted measurements, over-parameterization leads to overfitting without prior knowledge on both the intrinsic rank and sparsity of corruption. This paper shows that with a double over-parameterization for both the low-rank matrix and sparse corruption, gradient descent with discrepant learning rates provably recovers the underlying matrix even without prior knowledge on neither rank of the matrix nor sparsity of the corruption. We further extend our approach for the robust recovery of natural images by over-parameterizing images with deep convolutional networks. Experiments show that our method handles different test images and varying corruption levels with a single learning pipeline where the network width and termination conditions do not need to be adjusted on a case-by-case basis. Underlying the success is again the implicit bias with discrepant learning rates on different over-parameterized parameters, which may bear on broader applications.

0 citations0 reviewsNo code linkedOpen access