Ming Hu

CV
h-index67
21papers
427citations
Novelty46%
AI Score40

21 Papers

18.7CVJun 1, 2023
MammalNet: A Large-scale Video Benchmark for Mammal Recognition and Behavior Understanding

Jun Chen, Ming Hu, Darren J. Coker et al. · mit

Monitoring animal behavior can facilitate conservation efforts by providing key insights into wildlife health, population status, and ecosystem function. Automatic recognition of animals and their behaviors is critical for capitalizing on the large unlabeled datasets generated by modern video devices and for accelerating monitoring efforts at scale. However, the development of automated recognition systems is currently hindered by a lack of appropriately labeled datasets. Existing video datasets 1) do not classify animals according to established biological taxonomies; 2) are too small to facilitate large-scale behavioral studies and are often limited to a single species; and 3) do not feature temporally localized annotations and therefore do not facilitate localization of targeted behaviors within longer video sequences. Thus, we propose MammalNet, a new large-scale animal behavior dataset with taxonomy-guided annotations of mammals and their common behaviors. MammalNet contains over 18K videos totaling 539 hours, which is ~10 times larger than the largest existing animal behavior dataset. It covers 17 orders, 69 families, and 173 mammal categories for animal categorization and captures 12 high-level animal behaviors that received focus in previous animal behavior studies. We establish three benchmarks on MammalNet: standard animal and behavior recognition, compositional low-shot animal and behavior recognition, and behavior detection. Our dataset and code have been made available at: https://mammal-net.github.io.

18.5CVJun 1, 2022Code
Efficient Self-supervised Vision Pretraining with Local Masked Reconstruction

Jun Chen, Ming Hu, Boyang Li et al.

Self-supervised learning for computer vision has achieved tremendous progress and improved many downstream vision tasks such as image classification, semantic segmentation, and object detection. Among these, generative self-supervised vision learning approaches such as MAE and BEiT show promising performance. However, their global masked reconstruction mechanism is computationally demanding. To address this issue, we propose local masked reconstruction (LoMaR), a simple yet effective approach that performs masked reconstruction within a small window of 7$\times$7 patches on a simple Transformer encoder, improving the trade-off between efficiency and accuracy compared to global masked reconstruction over the entire image. Extensive experiments show that LoMaR reaches 84.1% top-1 accuracy on ImageNet-1K classification, outperforming MAE by 0.5%. After finetuning the pretrained LoMaR on 384$\times$384 images, it can reach 85.4% top-1 accuracy, surpassing MAE by 0.6%. On MS COCO, LoMaR outperforms MAE by 0.5 $\text{AP}^\text{box}$ on object detection and 0.5 $\text{AP}^\text{mask}$ on instance segmentation. LoMaR is especially more computation-efficient on pretraining high-resolution images, e.g., it is 3.1$\times$ faster than MAE with 0.2% higher classification accuracy on pretraining 448$\times$448 images. This local masked reconstruction learning mechanism can be easily integrated into any other generative self-supervised learning approach. Our code is publicly available in https://github.com/junchen14/LoMaR.

16.1CVOct 20, 2023Code
NurViD: A Large Expert-Level Video Database for Nursing Procedure Activity Understanding

Ming Hu, Lin Wang, Siyuan Yan et al.

The application of deep learning to nursing procedure activity understanding has the potential to greatly enhance the quality and safety of nurse-patient interactions. By utilizing the technique, we can facilitate training and education, improve quality control, and enable operational compliance monitoring. However, the development of automatic recognition systems in this field is currently hindered by the scarcity of appropriately labeled datasets. The existing video datasets pose several limitations: 1) these datasets are small-scale in size to support comprehensive investigations of nursing activity; 2) they primarily focus on single procedures, lacking expert-level annotations for various nursing procedures and action steps; and 3) they lack temporally localized annotations, which prevents the effective localization of targeted actions within longer video sequences. To mitigate these limitations, we propose NurViD, a large video dataset with expert-level annotation for nursing procedure activity understanding. NurViD consists of over 1.5k videos totaling 144 hours, making it approximately four times longer than the existing largest nursing activity datasets. Notably, it encompasses 51 distinct nursing procedures and 177 action steps, providing a much more comprehensive coverage compared to existing datasets that primarily focus on limited procedures. To evaluate the efficacy of current deep learning methods on nursing activity understanding, we establish three benchmarks on NurViD: procedure recognition on untrimmed videos, procedure and action recognition on trimmed videos, and action detection. Our benchmark and code will be available at \url{https://github.com/minghu0830/NurViD-benchmark}.

21.1CVNov 23, 2023Code
HGCLIP: Exploring Vision-Language Models with Graph Representations for Hierarchical Understanding

Peng Xia, Xingtong Yu, Ming Hu et al.

Object categories are typically organized into a multi-granularity taxonomic hierarchy. When classifying categories at different hierarchy levels, traditional uni-modal approaches focus primarily on image features, revealing limitations in complex scenarios. Recent studies integrating Vision-Language Models (VLMs) with class hierarchies have shown promise, yet they fall short of fully exploiting the hierarchical relationships. These efforts are constrained by their inability to perform effectively across varied granularity of categories. To tackle this issue, we propose a novel framework (HGCLIP) that effectively combines CLIP with a deeper exploitation of the Hierarchical class structure via Graph representation learning. We explore constructing the class hierarchy into a graph, with its nodes representing the textual or image features of each category. After passing through a graph encoder, the textual features incorporate hierarchical structure information, while the image features emphasize class-aware features derived from prototypes through the attention mechanism. Our approach demonstrates significant improvements on 11 diverse visual recognition benchmarks. Our codes are fully available at https://github.com/richard-peng-xia/HGCLIP.

16.7MTRL-SCIMar 27, 2022Code
Physics Guided Deep Learning for Generative Design of Crystal Materials with Symmetry Constraints

Yong Zhao, Edirisuriya M. Dilanga Siriwardane, Zhenyao Wu et al.

Discovering new materials is a challenging task in materials science crucial to the progress of human society. Conventional approaches based on experiments and simulations are labor-intensive or costly with success heavily depending on experts' heuristic knowledge. Here, we propose a deep learning based Physics Guided Crystal Generative Model (PGCGM) for efficient crystal material design with high structural diversity and symmetry. Our model increases the generation validity by more than 700\% compared to FTCP, one of the latest structure generators and by more than 45\% compared to our previous CubicGAN model. Density Functional Theory (DFT) calculations are used to validate the generated structures with 1,869 materials out of 2,000 are successfully optimized and deposited into the Carolina Materials Database \url{www.carolinamatdb.org}, of which 39.6\% have negative formation energy and 5.3\% have energy-above-hull less than 0.25 eV/atom, indicating their thermodynamic stability and potential synthesizability.

3.3LGMay 9, 2022Code
Model-Contrastive Learning for Backdoor Defense

Zhihao Yue, Jun Xia, Zhiwei Ling et al.

Due to the popularity of Artificial Intelligence (AI) techniques, we are witnessing an increasing number of backdoor injection attacks that are designed to maliciously threaten Deep Neural Networks (DNNs) causing misclassification. Although there exist various defense methods that can effectively erase backdoors from DNNs, they greatly suffer from both high Attack Success Rate (ASR) and a non-negligible loss in Benign Accuracy (BA). Inspired by the observation that a backdoored DNN tends to form a new cluster in its feature spaces for poisoned data, in this paper we propose a novel two-stage backdoor defense method, named MCLDef, based on Model-Contrastive Learning (MCL). In the first stage, our approach performs trigger inversion based on trigger synthesis, where the resultant trigger can be used to generate poisoned data. In the second stage, under the guidance of MCL and our defined positive and negative pairs, MCLDef can purify the backdoored model by pulling the feature representations of poisoned data towards those of their clean data counterparts. Due to the shrunken cluster of poisoned data, the backdoor formed by end-to-end supervised learning is eliminated. Comprehensive experimental results show that, with only 5% of clean data, MCLDef significantly outperforms state-of-the-art defense methods by up to 95.79% reduction in ASR, while in most cases the BA degradation can be controlled within less than 2%. Our code is available at https://github.com/WeCanShow/MCL.

2.0LGJan 28, 2023
CyclicFL: A Cyclic Model Pre-Training Approach to Efficient Federated Learning

Pengyu Zhang, Yingbo Zhou, Ming Hu et al. · salesforce

Federated learning (FL) has been proposed to enable distributed learning on Artificial Intelligence Internet of Things (AIoT) devices with guarantees of high-level data privacy. Since random initial models in FL can easily result in unregulated Stochastic Gradient Descent (SGD) processes, existing FL methods greatly suffer from both slow convergence and poor accuracy, especially in non-IID scenarios. To address this problem, we propose a novel method named CyclicFL, which can quickly derive effective initial models to guide the SGD processes, thus improving the overall FL training performance. We formally analyze the significance of data consistency between the pre-training and training stages of CyclicFL, showing the limited Lipschitzness of loss for the pre-trained models by CyclicFL. Moreover, we systematically prove that our method can achieve faster convergence speed under various convexity assumptions. Unlike traditional centralized pre-training methods that require public proxy data, CyclicFL pre-trains initial models on selected AIoT devices cyclically without exposing their local data. Therefore, they can be easily integrated into any security-critical FL methods. Comprehensive experimental results show that CyclicFL can not only improve the maximum classification accuracy by up to $14.11\%$ but also significantly accelerate the overall FL training process.

4.6LGDec 5, 2022
HierarchyFL: Heterogeneous Federated Learning via Hierarchical Self-Distillation

Jun Xia, Yi Zhang, Zhihao Yue et al.

Federated learning (FL) has been recognized as a privacy-preserving distributed machine learning paradigm that enables knowledge sharing among various heterogeneous artificial intelligence (AIoT) devices through centralized global model aggregation. FL suffers from model inaccuracy and slow convergence due to the model heterogeneity of the AIoT devices involved. Although various existing methods try to solve the bottleneck of the model heterogeneity problem, most of them improve the accuracy of heterogeneous models in a coarse-grained manner, which makes it still a great challenge to deploy large-scale AIoT devices. To alleviate the negative impact of this problem and take full advantage of the diversity of each heterogeneous model, we propose an efficient framework named HierarchyFL, which uses a small amount of public data for efficient and scalable knowledge across a variety of differently structured models. By using self-distillation and our proposed ensemble library, each hierarchical model can intelligently learn from each other on cloud servers. Experimental results on various well-known datasets show that HierarchyFL can not only maximize the knowledge sharing among various heterogeneous models in large-scale AIoT systems, but also greatly improve the model performance of each involved heterogeneous AIoT device.

7.7LGAug 22, 2023
FilterFL: Knowledge Filtering-based Data-Free Backdoor Defense for Federated Learning

Yanxin Yang, Ming Hu, Xiaofei Xie et al.

As a distributed machine learning paradigm, Federated Learning (FL) enables large-scale clients to collaboratively train a model without sharing their raw data. However, due to the lack of data auditing for untrusted clients, FL is vulnerable to poisoning attacks, especially backdoor attacks. By using poisoned data for local training or directly changing the model parameters, attackers can easily inject backdoors into the model, which can trigger the model to make misclassification of targeted patterns in images. To address these issues, we propose a novel data-free trigger-generation-based defense approach based on the two characteristics of backdoor attacks: i) triggers are learned faster than normal knowledge, and ii) trigger patterns have a greater effect on image classification than normal class patterns. Our approach generates the images with newly learned knowledge by identifying the differences between the old and new global models, and filters trigger images by evaluating the effect of these generated images. By using these trigger images, our approach eliminates poisoned models to ensure the updated global model is benign. Comprehensive experiments demonstrate that our approach can defend against almost all the existing types of backdoor attacks and outperform all the seven state-of-the-art defense methods with both IID and non-IID scenarios. Especially, our approach can successfully defend against the backdoor attack even when 80\% of the clients are malicious.

8.8LGNov 23, 2023
AdapterFL: Adaptive Heterogeneous Federated Learning for Resource-constrained Mobile Computing Systems

Ruixuan Liu, Ming Hu, Zeke Xia et al.

Federated Learning (FL) enables collaborative learning of large-scale distributed clients without data sharing. However, due to the disparity of computing resources among massive mobile computing devices, the performance of traditional homogeneous model-based Federated Learning (FL) is seriously limited. On the one hand, to achieve model training in all the diverse clients, mobile computing systems can only use small low-performance models for collaborative learning. On the other hand, devices with high computing resources cannot train a high-performance large model with their insufficient raw data. To address the resource-constrained problem in mobile computing systems, we present a novel heterogeneous FL approach named AdapterFL, which uses a model reassemble strategy to facilitate collaborative training of massive heterogeneous mobile devices adaptively. Specifically, we select multiple candidate heterogeneous models based on the computing performance of massive mobile devices and then divide each heterogeneous model into two partitions. By reassembling the partitions, we can generate models with varied sizes that are combined by the partial parameters of the large model with the partial parameters of the small model. Using these reassembled models for FL training, we can train the partial parameters of the large model using low-performance devices. In this way, we can alleviate performance degradation in large models due to resource constraints. The experimental results show that AdapterFL can achieve up to 12\% accuracy improvement compared to the state-of-the-art heterogeneous federated learning methods in resource-constrained scenarios.

4.6LGMay 24, 2022Code
FedEntropy: Efficient Device Grouping for Federated Learning Using Maximum Entropy Judgment

Zhiwei Ling, Zhihao Yue, Jun Xia et al.

Along with the popularity of Artificial Intelligence (AI) and Internet-of-Things (IoT), Federated Learning (FL) has attracted steadily increasing attentions as a promising distributed machine learning paradigm, which enables the training of a central model on for numerous decentralized devices without exposing their privacy. However, due to the biased data distributions on involved devices, FL inherently suffers from low classification accuracy in non-IID scenarios. Although various device grouping method have been proposed to address this problem, most of them neglect both i) distinct data distribution characteristics of heterogeneous devices, and ii) contributions and hazards of local models, which are extremely important in determining the quality of global model aggregation. In this paper, we present an effective FL method named FedEntropy with a novel dynamic device grouping scheme, which makes full use of the above two factors based on our proposed maximum entropy judgement heuristic.Unlike existing FL methods that directly aggregate local models returned from all the selected devices, in one FL round FedEntropy firstly makes a judgement based on the pre-collected soft labels of selected devices and then only aggregates the local models that can maximize the overall entropy of these soft labels. Without collecting local models that are harmful for aggregation, FedEntropy can effectively improve global model accuracy while reducing the overall communication overhead. Comprehensive experimental results on well-known benchmarks show that, FedEntropy not only outperforms state-of-the-art FL methods in terms of model accuracy and communication overhead, but also can be integrated into them to enhance their classification performance.

1.8LGAug 16, 2022
FedMR: Fedreated Learning via Model Recombination

Ming Hu, Zhihao Yue, Zhiwei Ling et al.

As a promising privacy-preserving machine learning method, Federated Learning (FL) enables global model training across clients without compromising their confidential local data. However, existing FL methods suffer from the problem of low inference performance for unevenly distributed data, since most of them rely on Federated Averaging (FedAvg)-based aggregation. By averaging model parameters in a coarse manner, FedAvg eclipses the individual characteristics of local models, which strongly limits the inference capability of FL. Worse still, in each round of FL training, FedAvg dispatches the same initial local models to clients, which can easily result in stuck-at-local-search for optimal global models. To address the above issues, this paper proposes a novel and effective FL paradigm named FedMR (Federating Model Recombination). Unlike conventional FedAvg-based methods, the cloud server of FedMR shuffles each layer of collected local models and recombines them to achieve new models for local training on clients. Due to the fine-grained model recombination and local training in each FL round, FedMR can quickly figure out one globally optimal model for all the clients. Comprehensive experimental results demonstrate that, compared with state-of-the-art FL methods, FedMR can significantly improve the inference accuracy without causing extra communication overhead.

6.7CLAug 2, 2025Code
Towards Efficient Medical Reasoning with Minimal Fine-Tuning Data

Xinlin Zhuang, Feilong Tang, Haolin Yang et al.

Supervised Fine-Tuning (SFT) plays a pivotal role in adapting Large Language Models (LLMs) to specialized domains such as medical reasoning. However, existing SFT practices often rely on unfiltered datasets that contain redundant and low-quality samples, leading to substantial computational costs and suboptimal performance. Although existing methods attempt to alleviate this problem by selecting data based on sample difficulty, defined by knowledge and reasoning complexity, they overlook each sample's optimization utility reflected in its gradient. Interestingly, we find that gradient-based influence alone favors easy-to-optimize samples that cause large parameter shifts but lack deep reasoning chains, while difficulty alone selects noisy or overly complex cases that fail to guide stable optimization. Based on this observation, we propose a data selection strategy, Difficulty-Influence Quadrant (DIQ), which prioritizes samples in the high-difficulty-high-influence quadrant to balance complex clinical reasoning with substantial gradient influence, enabling efficient medical reasoning with minimal fine-tuning data. Furthermore, Human and LLM-as-a-judge evaluations show that DIQ-selected subsets demonstrate higher data quality and generate clinical reasoning that is more aligned with expert practices in differential diagnosis, safety check, and evidence citation, as DIQ emphasizes samples that foster expert-like reasoning patterns. Extensive experiments on medical reasoning benchmarks demonstrate that DIQ enables models fine-tuned on only 1% of selected data to match full-dataset performance, while using 10% consistently outperforms baseline methods, highlighting the superiority of principled data selection over brute-force scaling. The code and data are available at https://github.com/mihara-bot/DIQ.

21.5CVMay 8, 2023Code
LMPT: Prompt Tuning with Class-Specific Embedding Loss for Long-tailed Multi-Label Visual Recognition

Peng Xia, Di Xu, Ming Hu et al.

Long-tailed multi-label visual recognition (LTML) task is a highly challenging task due to the label co-occurrence and imbalanced data distribution. In this work, we propose a unified framework for LTML, namely prompt tuning with class-specific embedding loss (LMPT), capturing the semantic feature interactions between categories by combining text and image modality data and improving the performance synchronously on both head and tail classes. Specifically, LMPT introduces the embedding loss function with class-aware soft margin and re-weighting to learn class-specific contexts with the benefit of textual descriptions (captions), which could help establish semantic relationships between classes, especially between the head and tail classes. Furthermore, taking into account the class imbalance, the distribution-balanced loss is adopted as the classification loss function to further improve the performance on the tail classes without compromising head classes. Extensive experiments are conducted on VOC-LT and COCO-LT datasets, which demonstrates that our method significantly surpasses the previous state-of-the-art methods and zero-shot CLIP in LTML. Our codes are fully public at https://github.com/richard-peng-xia/LMPT.

11.8CVMar 5, 2025
Towards Visual Discrimination and Reasoning of Real-World Physical Dynamics: Physics-Grounded Anomaly Detection

Wenqiao Li, Yao Gu, Xintao Chen et al.

Humans detect real-world object anomalies by perceiving, interacting, and reasoning based on object-conditioned physical knowledge. The long-term goal of Industrial Anomaly Detection (IAD) is to enable machines to autonomously replicate this skill. However, current IAD algorithms are largely developed and tested on static, semantically simple datasets, which diverge from real-world scenarios where physical understanding and reasoning are essential. To bridge this gap, we introduce the Physics Anomaly Detection (Phys-AD) dataset, the first large-scale, real-world, physics-grounded video dataset for industrial anomaly detection. Collected using a real robot arm and motor, Phys-AD provides a diverse set of dynamic, semantically rich scenarios. The dataset includes more than 6400 videos across 22 real-world object categories, interacting with robot arms and motors, and exhibits 47 types of anomalies. Anomaly detection in Phys-AD requires visual reasoning, combining both physical knowledge and video content to determine object abnormality. We benchmark state-of-the-art anomaly detection methods under three settings: unsupervised AD, weakly-supervised AD, and video-understanding AD, highlighting their limitations in handling physics-grounded anomalies. Additionally, we introduce the Physics Anomaly Explanation (PAEval) metric, designed to assess the ability of visual-language foundation models to not only detect anomalies but also provide accurate explanations for their underlying physical causes. Our project is available at https://guyao2023.github.io/Phys-AD/.

12.1CVJun 10, 2024
Texture Re-scalable Universal Adversarial Perturbation

Yihao Huang, Qing Guo, Felix Juefei-Xu et al.

Universal adversarial perturbation (UAP), also known as image-agnostic perturbation, is a fixed perturbation map that can fool the classifier with high probabilities on arbitrary images, making it more practical for attacking deep models in the real world. Previous UAP methods generate a scale-fixed and texture-fixed perturbation map for all images, which ignores the multi-scale objects in images and usually results in a low fooling ratio. Since the widely used convolution neural networks tend to classify objects according to semantic information stored in local textures, it seems a reasonable and intuitive way to improve the UAP from the perspective of utilizing local contents effectively. In this work, we find that the fooling ratios significantly increase when we add a constraint to encourage a small-scale UAP map and repeat it vertically and horizontally to fill the whole image domain. To this end, we propose texture scale-constrained UAP (TSC-UAP), a simple yet effective UAP enhancement method that automatically generates UAPs with category-specific local textures that can fool deep models more easily. Through a low-cost operation that restricts the texture scale, TSC-UAP achieves a considerable improvement in the fooling ratio and attack transferability for both data-dependent and data-free UAP methods. Experiments conducted on two state-of-the-art UAP methods, eight popular CNN models and four classical datasets show the remarkable performance of TSC-UAP.

2.8CVMay 18, 2023
Architecture-agnostic Iterative Black-box Certified Defense against Adversarial Patches

Di Yang, Yihao Huang, Qing Guo et al.

The adversarial patch attack aims to fool image classifiers within a bounded, contiguous region of arbitrary changes, posing a real threat to computer vision systems (e.g., autonomous driving, content moderation, biometric authentication, medical imaging) in the physical world. To address this problem in a trustworthy way, proposals have been made for certified patch defenses that ensure the robustness of classification models and prevent future patch attacks from breaching the defense. State-of-the-art certified defenses can be compatible with any model architecture, as well as achieve high clean and certified accuracy. Although the methods are adaptive to arbitrary patch positions, they inevitably need to access the size of the adversarial patch, which is unreasonable and impractical in real-world attack scenarios. To improve the feasibility of the architecture-agnostic certified defense in a black-box setting (i.e., position and size of the patch are both unknown), we propose a novel two-stage Iterative Black-box Certified Defense method, termed IBCD.In the first stage, it estimates the patch size in a search-based manner by evaluating the size relationship between the patch and mask with pixel masking. In the second stage, the accuracy results are calculated by the existing white-box certified defense methods with the estimated patch size. The experiments conducted on two popular model architectures and two datasets verify the effectiveness and efficiency of IBCD.

3.3LGFeb 23, 2022
FedCAT: Towards Accurate Federated Learning via Device Concatenation

Ming Hu, Tian Liu, Zhiwei Ling et al.

As a promising distributed machine learning paradigm, Federated Learning (FL) enables all the involved devices to train a global model collaboratively without exposing their local data privacy. However, for non-IID scenarios, the classification accuracy of FL models decreases drastically due to the weight divergence caused by data heterogeneity. Although various FL variants have been studied to improve model accuracy, most of them still suffer from the problem of non-negligible communication and computation overhead. In this paper, we introduce a novel FL approach named Fed-Cat that can achieve high model accuracy based on our proposed device selection strategy and device concatenation-based local training method. Unlike conventional FL methods that aggregate local models trained on individual devices, FedCat periodically aggregates local models after their traversals through a series of logically concatenated devices, which can effectively alleviate the model weight divergence problem. Comprehensive experimental results on four well-known benchmarks show that our approach can significantly improve the model accuracy of state-of-the-art FL methods without causing extra communication overhead.

2.3MTRL-SCINov 10, 2021
Predicting Lattice Phonon Vibrational Frequencies Using Deep Graph Neural Networks

Nghia Nguyen, Steph-Yves Louis, Lai Wei et al.

Lattice vibration frequencies are related to many important materials properties such as thermal and electrical conductivity as well as superconductivity. However, computational calculation of vibration frequencies using density functional theory (DFT) methods is too computationally demanding for a large number of samples in materials screening. Here we propose a deep graph neural network-based algorithm for predicting crystal vibration frequencies from crystal structures with high accuracy. Our algorithm addresses the variable dimension of vibration frequency spectrum using the zero padding scheme. Benchmark studies on two data sets with 15,000 and 35,552 samples show that the aggregated $R^2$ scores of the prediction reaches 0.554 and 0.724 respectively. Our work demonstrates the capability of deep graph neural networks to learn to predict phonon spectrum properties of crystal structures in addition to phonon density of states (DOS) and electronic DOS in which the output dimension is constant.

8.0MTRL-SCIMar 17, 2020
Predicting Elastic Properties of Materials from Electronic Charge Density Using 3D Deep Convolutional Neural Networks

Yong Zhao, Kunpeng Yuan, Yinqiao Liu et al.

Materials representation plays a key role in machine learning based prediction of materials properties and new materials discovery. Currently both graph and 3D voxel representation methods are based on the heterogeneous elements of the crystal structures. Here, we propose to use electronic charge density (ECD) as a generic unified 3D descriptor for materials property prediction with the advantage of possessing close relation with the physical and chemical properties of materials. We developed an ECD based 3D convolutional neural networks (CNNs) for predicting elastic properties of materials, in which CNNs can learn effective hierarchical features with multiple convolving and pooling operations. Extensive benchmark experiments over 2,170 Fm-3m face-centered-cubic (FCC) materials show that our ECD based CNNs can achieve good performance for elasticity prediction. Especially, our CNN models based on the fusion of elemental Magpie features and ECD descriptors achieved the best 5-fold cross-validation performance. More importantly, we showed that our ECD based CNN models can achieve significantly better extrapolation performance when evaluated over non-redundant datasets where there are few neighbor training samples around test samples. As additional validation, we evaluated the predictive performance of our models on 329 materials of space group Fm-3m by comparing to DFT calculated values, which shows better prediction power of our model for bulk modulus than shear modulus. Due to the unified representation power of ECD, it is expected that our ECD based CNN approach can also be applied to predict other physical and chemical properties of crystalline materials.

6.6COMP-PHFeb 26, 2020
Machine Learning based prediction of noncentrosymmetric crystal materials

Yuqi Song, Joseph Lindsay, Yong Zhao et al.

Noncentrosymmetric materials play a critical role in many important applications such as laser technology, communication systems,quantum computing, cybersecurity, and etc. However, the experimental discovery of new noncentrosymmetric materials is extremely difficult. Here we present a machine learning model that could predict whether the composition of a potential crystalline structure would be centrosymmetric or not. By evaluating a diverse set of composition features calculated using matminer featurizer package coupled with different machine learning algorithms, we find that Random Forest Classifiers give the best performance for noncentrosymmetric material prediction, reaching an accuracy of 84.8% when evaluated with 10 fold cross-validation on the dataset with 82,506 samples extracted from Materials Project. A random forest model trained with materials with only 3 elements gives even higher accuracy of 86.9%. We apply our ML model to screen potential noncentrosymmetric materials from 2,000,000 hypothetical materials generated by our inverse design engine and report the top 20 candidate noncentrosymmetric materials with 2 to 4 elements and top 20 borate candidates