arXiv subjects

Jiaxin Zhang

Publications and source records attributed to Jiaxin Zhang.

At least 127 records · Page 7Linked to original sources

arXiv2022

Accelerating Inverse Learning via Intelligent Localization with Exploratory Sampling

In the scope of "AI for Science", solving inverse problems is a longstanding challenge in materials and drug discovery, where the goal is to determine the hidden structures given a set of desirable properties. Deep generative models are recently proposed to solve inverse problems, but these currently use expensive forward operators and struggle in precisely localizing the exact solutions and fully exploring the parameter spaces without missing solutions. In this work, we propose a novel approach (called iPage) to accelerate the inverse learning process by leveraging probabilistic inference from deep invertible models and deterministic optimization via fast gradient descent. Given a target property, the learned invertible model provides a posterior over the parameter space; we identify these posterior samples as an intelligent prior initialization which enables us to narrow down the search space. We then perform gradient descent to calibrate the inverse solutions within a local region. Meanwhile, a space-filling sampling is imposed on the latent space to better explore and capture all possible solutions. We evaluate our approach on three benchmark tasks and two created datasets with real-world applications from quantum chemistry and additive manufacturing, and find our method achieves superior performance compared to several state-of-the-art baseline methods. The iPage code is available at https://github.com/jxzhangjhu/MatDesINNe.

cs.LG↗

arXiv2022

Simulation Intelligence: Towards a New Generation of Scientific Methods

The original "Seven Motifs" set forth a roadmap of essential methods for the field of scientific computing, where a motif is an algorithmic method that captures a pattern of computation and data movement. We present the "Nine Motifs of Simulation Intelligence", a roadmap for the development and integration of the essential algorithms necessary for a merger of scientific computing, scientific simulation, and artificial intelligence. We call this merger simulation intelligence (SI), for short. We argue the motifs of simulation intelligence are interconnected and interdependent, much like the components within the layers of an operating system. Using this metaphor, we explore the nature of each layer of the simulation intelligence operating system stack (SI-stack) and the motifs therein: (1) Multi-physics and multi-scale modeling; (2) Surrogate modeling and emulation; (3) Simulation-based inference; (4) Causal modeling and inference; (5) Agent-based modeling; (6) Probabilistic programming; (7) Differentiable programming; (8) Open-ended optimization; (9) Machine programming. We believe coordinated efforts between motifs offers immense opportunity to accelerate scientific discovery, from solving inverse problems in synthetic biology and climate science, to directing nuclear energy experiments and predicting emergent behavior in socioeconomic settings. We elaborate on each layer of the SI-stack, detailing the state-of-art methods, presenting examples to highlight challenges and opportunities, and advocating for specific ways to advance the motifs and the synergies from their combinations. Advancing and integrating these technologies can enable a robust and efficient hypothesis-simulation-analysis type of scientific method, which we introduce with several use-cases for human-machine teaming and automated science.

cs.AI↗

arXiv2022

ELASTIC: Numerical Reasoning with Adaptive Symbolic Compiler

Numerical reasoning over text is a challenging task of Artificial Intelligence (AI), requiring reading comprehension and numerical reasoning abilities. Previous approaches use numerical reasoning programs to represent the reasoning process. However, most works do not separate the generation of operators and operands, which are key components of a numerical reasoning program, thus limiting their ability to generate such programs for complicated tasks. In this paper, we introduce the numEricaL reASoning with adapTive symbolIc Compiler (ELASTIC) model, which is constituted of the RoBERTa as the Encoder and a Compiler with four modules: Reasoning Manager, Operator Generator, Operands Generator, and Memory Register. ELASTIC is robust when conducting complicated reasoning. Also, it is domain agnostic by supporting the expansion of diverse operators without caring about the number of operands it contains. Experiments show that ELASTIC achieves 68.96 and 65.21 of execution accuracy and program accuracy on the FinQA dataset and 83.00 program accuracy on the MathQA dataset, outperforming previous state-of-the-art models significantly.

cs.AI↗

arXiv2022

Machine Learning for High-entropy Alloys: Progress, Challenges and Opportunities

High-entropy alloys (HEAs) have attracted extensive interest due to their exceptional mechanical properties and the vast compositional space for new HEAs. However, understanding their novel physical mechanisms and then using these mechanisms to design new HEAs are confronted with their high-dimensional chemical complexity, which presents unique challenges to (i) the theoretical modeling that needs accurate atomic interactions for atomistic simulations and (ii) constructing reliable macro-scale models for high-throughput screening of vast amounts of candidate alloys. Machine learning (ML) sheds light on these problems with its capability to represent extremely complex relations. This review highlights the success and promising future of utilizing ML to overcome these challenges. We first introduce the basics of ML algorithms and application scenarios. We then summarize the state-of-the-art ML models describing atomic interactions and atomistic simulations of thermodynamic and mechanical properties. Special attention is paid to phase predictions, planar-defect calculations, and plastic deformation simulations. Next, we review ML models for macro-scale properties, such as lattice structures, phase formations, and mechanical properties. Examples of machine-learned phase-formation rules and order parameters are used to illustrate the workflow. Finally, we discuss the remaining challenges and present an outlook of research directions, including uncertainty quantification and ML-guided inverse materials design.

cond-mat.mtrl-sci↗

arXiv2022

SPTS: Single-Point Text Spotting

Existing scene text spotting (i.e., end-to-end text detection and recognition) methods rely on costly bounding box annotations (e.g., text-line, word-level, or character-level bounding boxes). For the first time, we demonstrate that training scene text spotting models can be achieved with an extremely low-cost annotation of a single-point for each instance. We propose an end-to-end scene text spotting method that tackles scene text spotting as a sequence prediction task. Given an image as input, we formulate the desired detection and recognition results as a sequence of discrete tokens and use an auto-regressive Transformer to predict the sequence. The proposed method is simple yet effective, which can achieve state-of-the-art results on widely used benchmarks. Most significantly, we show that the performance is not very sensitive to the positions of the point annotation, meaning that it can be much easier to be annotated or even be automatically generated than the bounding box that requires precise positions. We believe that such a pioneer attempt indicates a significant opportunity for scene text spotting applications of a much larger scale than previously possible. The code is available at https://github.com/shannanyinxiang/SPTS.

cs.CV↗

arXiv2022

Atomic structure generation from reconstructing structural fingerprints

Data-driven machine learning methods have the potential to dramatically accelerate the rate of materials design over conventional human-guided approaches. These methods would help identify or, in the case of generative models, even create novel crystal structures of materials with a set of specified functional properties to then be synthesized or isolated in the laboratory. For crystal structure generation, a key bottleneck lies in developing suitable atomic structure fingerprints or representations for the machine learning model, analogous to the graph-based or SMILES representations used in molecular generation. However, finding data-efficient representations that are invariant to translations, rotations, and permutations, while remaining invertible to the Cartesian atomic coordinates remains an ongoing challenge. Here, we propose an alternative approach to this problem by taking existing non-invertible representations with the desired invariances and developing an algorithm to reconstruct the atomic coordinates through gradient-based optimization using automatic differentiation. This can then be coupled to a generative machine learning model which generates new materials within the representation space, rather than in the data-inefficient Cartesian space. In this work, we implement this end-to-end structure generation approach using atom-centered symmetry functions as the representation and conditional variational autoencoders as the generative model. We are able to successfully generate novel and valid atomic structures of sub-nanometer Pt nanoparticles as a proof of concept. Furthermore, this method can be readily extended to any suitable structural representation, thereby providing a powerful, generalizable framework towards structure-based generation.

cond-mat.mtrl-sci↗

arXiv2022

Marior: Margin Removal and Iterative Content Rectification for Document Dewarping in the Wild

Camera-captured document images usually suffer from perspective and geometric deformations. It is of great value to rectify them when considering poor visual aesthetics and the deteriorated performance of OCR systems. Recent learning-based methods intensively focus on the accurately cropped document image. However, this might not be sufficient for overcoming practical challenges, including document images either with large marginal regions or without margins. Due to this impracticality, users struggle to crop documents precisely when they encounter large marginal regions. Simultaneously, dewarping images without margins is still an insurmountable problem. To the best of our knowledge, there is still no complete and effective pipeline for rectifying document images in the wild. To address this issue, we propose a novel approach called Marior (Margin Removal and \Iterative Content Rectification). Marior follows a progressive strategy to iteratively improve the dewarping quality and readability in a coarse-to-fine manner. Specifically, we divide the pipeline into two modules: margin removal module (MRM) and iterative content rectification module (ICRM). First, we predict the segmentation mask of the input image to remove the margin, thereby obtaining a preliminary result. Then we refine the image further by producing dense displacement flows to achieve content-aware rectification. We determine the number of refinement iterations adaptively. Experiments demonstrate the state-of-the-art performance of our method on public benchmarks. The resources are available at https://github.com/ZZZHANG-jx/Marior for further comparison.

cs.CV↗

arXiv2022

Auditing Privacy Defenses in Federated Learning via Generative Gradient Leakage

Federated Learning (FL) framework brings privacy benefits to distributed learning systems by allowing multiple clients to participate in a learning task under the coordination of a central server without exchanging their private data. However, recent studies have revealed that private information can still be leaked through shared gradient information. To further protect user's privacy, several defense mechanisms have been proposed to prevent privacy leakage via gradient information degradation methods, such as using additive noise or gradient compression before sharing it with the server. In this work, we validate that the private training data can still be leaked under certain defense settings with a new type of leakage, i.e., Generative Gradient Leakage (GGL). Unlike existing methods that only rely on gradient information to reconstruct data, our method leverages the latent space of generative adversarial networks (GAN) learned from public image datasets as a prior to compensate for the informational loss during gradient degradation. To address the nonlinearity caused by the gradient operator and the GAN model, we explore various gradient-free optimization methods (e.g., evolution strategies and Bayesian optimization) and empirically show their superiority in reconstructing high-quality images from gradients compared to gradient-based optimizers. We hope the proposed method can serve as a tool for empirically measuring the amount of privacy leakage to facilitate the design of more robust defense mechanisms.

cs.CV↗

arXiv2021

Gradient-based Novelty Detection Boosted by Self-supervised Binary Classification

Novelty detection aims to automatically identify out-of-distribution (OOD) data, without any prior knowledge of them. It is a critical step in data monitoring, behavior analysis and other applications, helping enable continual learning in the field. Conventional methods of OOD detection perform multi-variate analysis on an ensemble of data or features, and usually resort to the supervision with OOD data to improve the accuracy. In reality, such supervision is impractical as one cannot anticipate the anomalous data. In this paper, we propose a novel, self-supervised approach that does not rely on any pre-defined OOD data: (1) The new method evaluates the Mahalanobis distance of the gradients between the in-distribution and OOD data. (2) It is assisted by a self-supervised binary classifier to guide the label selection to generate the gradients, and maximize the Mahalanobis distance. In the evaluation with multiple datasets, such as CIFAR-10, CIFAR-100, SVHN and TinyImageNet, the proposed approach consistently outperforms state-of-the-art supervised and unsupervised methods in the area under the receiver operating characteristic (AUROC) and area under the precision-recall curve (AUPR) metrics. We further demonstrate that this detector is able to accurately learn one OOD class in continual learning.

cs.LG↗

arXiv2021

Road-aware Monocular Structure from Motion and Homography Estimation

Structure from motion (SFM) and ground plane homography estimation are critical to autonomous driving and other robotics applications. Recently, much progress has been made in using deep neural networks for SFM and homography estimation respectively. However, directly applying existing methods for ground plane homography estimation may fail because the road is often a small part of the scene. Besides, the performances of deep SFM approaches are still inferior to traditional methods. In this paper, we propose a method that learns to solve both problems in an end-to-end manner, improving performance on both. The proposed networks consist of a Depth-CNN, a Pose-CNN and a Ground-CNN. The Depth-CNN and Pose-CNN estimate dense depth map and ego-motion respectively, solving SFM, while the Pose-CNN and Ground-CNN followed by a homography layer solve the ground plane estimation problem. By enforcing coherency between SFM and homography estimation results, the whole network can be trained end to end using photometric loss and homography loss without any groundtruth except the road segmentation provided by an off-the-shelf segmenter. Comprehensive experiments are conducted on KITTI benchmark to demonstrate promising results compared with various state-of-the-art approaches.

cs.CV↗

arXiv2021

On the Stochastic Stability of Deep Markov Models

Deep Markov models (DMM) are generative models that are scalable and expressive generalization of Markov models for representation, learning, and inference problems. However, the fundamental stochastic stability guarantees of such models have not been thoroughly investigated. In this paper, we provide sufficient conditions of DMM's stochastic stability as defined in the context of dynamical systems and propose a stability analysis method based on the contraction of probabilistic maps modeled by deep neural networks. We make connections between the spectral properties of neural network's weights and different types of used activation functions on the stability and overall dynamic behavior of DMMs with Gaussian distributions. Based on the theory, we propose a few practical methods for designing constrained DMMs with guaranteed stability. We empirically substantiate our theoretical results via intuitive numerical experiments using the proposed stability constraints.

cs.LG↗

arXiv2021

Byzantine-robust Federated Learning through Spatial-temporal Analysis of Local Model Updates

Federated Learning (FL) enables multiple distributed clients (e.g., mobile devices) to collaboratively train a centralized model while keeping the training data locally on the client. Compared to traditional centralized machine learning, FL offers many favorable features such as offloading operations which would usually be performed by a central server and reducing risks of serious privacy leakage. However, Byzantine clients that send incorrect or disruptive updates due to system failures or adversarial attacks may disturb the joint learning process, consequently degrading the performance of the resulting model. In this paper, we propose to mitigate these failures and attacks from a spatial-temporal perspective. Specifically, we use a clustering-based method to detect and exclude incorrect updates by leveraging their geometric properties in the parameter space. Moreover, to further handle malicious clients with time-varying behaviors, we propose to adaptively adjust the learning rate according to momentum-based update speculation. Extensive experiments on 4 public datasets demonstrate that our algorithm achieves enhanced robustness comparing to existing methods under both cross-silo and cross-device FL settings with faulty/malicious clients.

cs.LG↗

arXiv2021

Inverse design of two-dimensional materials with invertible neural networks

The ability to readily design novel materials with chosen functional properties on-demand represents a next frontier in materials discovery. However, thoroughly and efficiently sampling the entire design space in a computationally tractable manner remains a highly challenging task. To tackle this problem, we propose an inverse design framework (MatDesINNe) utilizing invertible neural networks which can map both forward and reverse processes between the design space and target property. This approach can be used to generate materials candidates for a designated property, thereby satisfying the highly sought-after goal of inverse design. We then apply this framework to the task of band gap engineering in two-dimensional materials, starting with MoS2. Within the design space encompassing six degrees of freedom in applied tensile, compressive and shear strain plus an external electric field, we show the framework can generate novel, high fidelity, and diverse candidates with near-chemical accuracy. We extend this generative capability further to provide insights regarding metal-insulator transition, important for memristive neuromorphic applications among others, in MoS2 which is not otherwise possible with brute force screening. This approach is general and can be directly extended to other materials and their corresponding design spaces and target properties.

cond-mat.mtrl-sci↗

arXiv2021

Deep Online Correction for Monocular Visual Odometry

In this work, we propose a novel deep online correction (DOC) framework for monocular visual odometry. The whole pipeline has two stages: First, depth maps and initial poses are obtained from convolutional neural networks (CNNs) trained in self-supervised manners. Second, the poses predicted by CNNs are further improved by minimizing photometric errors via gradient updates of poses during inference phases. The benefits of our proposed method are twofold: 1) Different from online-learning methods, DOC does not need to calculate gradient propagation for parameters of CNNs. Thus, it saves more computation resources during inference phases. 2) Unlike hybrid methods that combine CNNs with traditional methods, DOC fully relies on deep learning (DL) frameworks. Though without complex back-end optimization modules, our method achieves outstanding performance with relative transform error (RTE) = 2.0% on KITTI Odometry benchmark for Seq. 09, which outperforms traditional monocular VO frameworks and is comparable to hybrid methods.

cs.CV↗

arXiv2021

A Scalable Gradient-Free Method for Bayesian Experimental Design with Implicit Models

Bayesian experimental design (BED) is to answer the question that how to choose designs that maximize the information gathering. For implicit models, where the likelihood is intractable but sampling is possible, conventional BED methods have difficulties in efficiently estimating the posterior distribution and maximizing the mutual information (MI) between data and parameters. Recent work proposed the use of gradient ascent to maximize a lower bound on MI to deal with these issues. However, the approach requires a sampling path to compute the pathwise gradient of the MI lower bound with respect to the design variables, and such a pathwise gradient is usually inaccessible for implicit models. In this paper, we propose a novel approach that leverages recent advances in stochastic approximate gradient ascent incorporated with a smoothed variational MI estimator for efficient and robust BED. Without the necessity of pathwise gradients, our approach allows the design process to be achieved through a unified procedure with an approximate gradient for implicit models. Several experiments show that our approach outperforms baseline methods, and significantly improves the scalability of BED in high-dimensional problems.

cs.LG↗

arXiv2021

A Hybrid Gradient Method to Designing Bayesian Experiments for Implicit Models

Bayesian experimental design (BED) aims at designing an experiment to maximize the information gathering from the collected data. The optimal design is usually achieved by maximizing the mutual information (MI) between the data and the model parameters. When the analytical expression of the MI is unavailable, e.g., having implicit models with intractable data distributions, a neural network-based lower bound of the MI was recently proposed and a gradient ascent method was used to maximize the lower bound. However, the approach in Kleinegesse et al., 2020 requires a pathwise sampling path to compute the gradient of the MI lower bound with respect to the design variables, and such a pathwise sampling path is usually inaccessible for implicit models. In this work, we propose a hybrid gradient approach that leverages recent advances in variational MI estimator and evolution strategies (ES) combined with black-box stochastic gradient ascent (SGA) to maximize the MI lower bound. This allows the design process to be achieved through a unified scalable procedure for implicit models without sampling path gradients. Several experiments demonstrate that our approach significantly improves the scalability of BED for implicit models in high-dimensional design space.

cs.LG↗

arXiv2021

Towards Robust Visual Information Extraction in Real World: New Dataset and Novel Solution

Visual information extraction (VIE) has attracted considerable attention recently owing to its various advanced applications such as document understanding, automatic marking and intelligent education. Most existing works decoupled this problem into several independent sub-tasks of text spotting (text detection and recognition) and information extraction, which completely ignored the high correlation among them during optimization. In this paper, we propose a robust visual information extraction system (VIES) towards real-world scenarios, which is a unified end-to-end trainable framework for simultaneous text detection, recognition and information extraction by taking a single document image as input and outputting the structured information. Specifically, the information extraction branch collects abundant visual and semantic representations from text spotting for multimodal feature fusion and conversely, provides higher-level semantic clues to contribute to the optimization of text spotting. Moreover, regarding the shortage of public benchmarks, we construct a fully-annotated dataset called EPHOIE (https://github.com/HCIILAB/EPHOIE), which is the first Chinese benchmark for both text spotting and visual information extraction. EPHOIE consists of 1,494 images of examination paper head with complex layouts and background, including a total of 15,771 Chinese handwritten or printed text instances. Compared with the state-of-the-art methods, our VIES shows significant superior performance on the EPHOIE dataset and achieves a 9.01% F-score gain on the widely used SROIE dataset under the end-to-end scenario.

cs.CV↗

arXiv2020

A directional Gaussian smoothing optimization method for computational inverse design in nanophotonics

Local-gradient-based optimization approaches lack nonlocal exploration ability required for escaping from local minima in non-convex landscapes. A directional Gaussian smoothing (DGS) approach was recently proposed by the authors (Zhang et al., 2020) and used to define a truly nonlocal gradient, referred to as the DGS gradient, in order to enable nonlocal exploration in high-dimensional black-box optimization. Promising results show that replacing the traditional local gradient with the nonlocal DGS gradient can significantly improve the performance of gradient-based methods in optimizing highly multi-modal loss functions. However, the current DGS method is designed for unbounded and unconstrained optimization problems, making it inapplicable to real-world engineering design optimization problems where the tuning parameters are often bounded and the loss function is usually constrained by physical processes. In this work, we propose to extend the DGS approach to the constrained inverse design framework in order to find a better design. The proposed framework has its advantages in portability and flexibility to naturally incorporate the parameterization, physics simulation, and objective formulation together to build up an effective inverse design workflow. A series of adaptive strategies for smoothing radius and learning rate updating are developed to improve the computational efficiency and robustness. To enable a clear binarized design, a dynamic growth mechanism is imposed on the projection strength in parameterization. Our methodology is demonstrated by an example of designing a nanoscale wavelength demultiplexer and shows superior performance compared to the state-of-the-art approaches. By incorporating volume constraints, the optimized design achieves an equivalently high performance but significantly reduces the amount of material usage.

physics.app-ph↗