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Machine learning promises to accelerate the material discovery by enabling high-throughput prediction of desirable macro-properties from atomic-level descriptors or structures. However, the limited data available about precise values of these properties have been a barrier, leading to predictive models with limited precision or the ability to generalize. This is particularly true of lattice thermal conductivity (LTC): existing datasets of precise (ab initio, DFT-based) computed values are limited to a few dozen materials with little variability. Based on such datasets, we study the impact of transfer learning on both the precision and generalizability of a deep learning model (ParAIsite). We start from an existing model (MEGNet~\cite{Chen2019}) and show that improvements are obtained by fine-tuning a pre-trained version on different tasks. Interestingly, we also show that a much greater improvement is obtained when first fine-tuning it on a large datasets of low-quality approximations of LTC (based on the AGL model) and then applying a second phase of fine-tuning with our high-quality, smaller-scale datasets. The promising results obtained pave the way not only towards a greater ability to explore large databases in search of low thermal conductivity materials but also to methods enabling increasingly precise predictions in areas where quality data are rare.

We present a search for long-lived particles (LLPs) produced from kaon decay that decay to two muons inside the ICARUS neutrino detector. This channel would be a signal of hidden sector models that can address outstanding issues in particle physics such as the strong CP problem and the microphysical origin of dark matter. The search is performed with data collected in the Neutrinos at the Main Injector (NuMI) beam at Fermilab corresponding to $2.41\times 10^{20}$ protons-on-target. No new physics signal is observed, and we set world-leading limits on heavy QCD axions, as well as for the Higgs portal scalar among dedicated searches. Limits are also presented in a model-independent way applicable to any new physics model predicting the process $K\to \pi+S(\to\mu\mu)$, for a long-lived particle S. This result is the first search for new physics performed with the ICARUS detector at Fermilab. It paves the way for the future program of long-lived particle searches at ICARUS.

Conventional medical artificial intelligence (AI) models face barriers in clinical application and ethical issues owing to their inability to handle the privacy-sensitive characteristics of medical data. We present a novel personalized federated learning (pFL) method for medical visual question answering (VQA) models, addressing privacy reliability challenges in the medical domain. Our method introduces learnable prompts into a Transformer architecture to efficiently train it on diverse medical datasets without massive computational costs. Then we introduce a reliable client VQA model that incorporates Dempster-Shafer evidence theory to quantify uncertainty in predictions, enhancing the model's reliability. Furthermore, we propose a novel inter-client communication mechanism that uses maximum likelihood estimation to balance accuracy and uncertainty, fostering efficient integration of insights across clients.

We propose a new strategy called think twice before recognizing to improve fine-grained traffic sign recognition (TSR). Fine-grained TSR in the wild is difficult due to the complex road conditions, and existing approaches particularly struggle with cross-country TSR when data is lacking. Our strategy achieves effective fine-grained TSR by stimulating the multiple-thinking capability of large multimodal models (LMM). We introduce context, characteristic, and differential descriptions to design multiple thinking processes for the LMM. The context descriptions with center coordinate prompt optimization help the LMM to locate the target traffic sign in the original road images containing multiple traffic signs and filter irrelevant answers through the proposed prior traffic sign hypothesis. The characteristic description is based on few-shot in-context learning of template traffic signs, which decreases the cross-domain difference and enhances the fine-grained recognition capability of the LMM. The differential descriptions of similar traffic signs optimize the multimodal thinking capability of the LMM. The proposed method is independent of training data and requires only simple and uniform instructions. We conducted extensive experiments on three benchmark datasets and two real-world datasets from different countries, and the proposed method achieves state-of-the-art TSR results on all five datasets.

We propose a novel symbolic music representation and Generative Adversarial Network (GAN) framework specially designed for symbolic multitrack music generation. The main theme of symbolic music generation primarily encompasses the preprocessing of music data and the implementation of a deep learning framework. Current techniques dedicated to symbolic music generation generally encounter two significant challenges: training data's lack of information about chords and scales and the requirement of specially designed model architecture adapted to the unique format of symbolic music representation. In this paper, we solve the above problems by introducing new symbolic music representation with MusicLang chord analysis model. We propose our MMT-BERT architecture adapting to the representation. To build a robust multitrack music generator, we fine-tune a pre-trained MusicBERT model to serve as the discriminator, and incorporate relativistic standard loss. This approach, supported by the in-depth understanding of symbolic music encoded within MusicBERT, fortifies the consonance and humanity of music generated by our method. Experimental results demonstrate the effectiveness of our approach which strictly follows the state-of-the-art methods., Comment: Accepted to the 25th International Society for Music Information Retrieval Conference (ISMIR 2024)

This paper presents our method for the generative track of The First Dataset Distillation Challenge at ECCV 2024. Since the diffusion model has become the mainstay of generative models because of its high-quality generative effects, we focus on distillation methods based on the diffusion model. Considering that the track can only generate a fixed number of images in 10 minutes using a generative model for CIFAR-100 and Tiny-ImageNet datasets, we need to use a generative model that can generate images at high speed. In this study, we proposed a novel generative dataset distillation method based on Stable Diffusion. Specifically, we use the SDXL-Turbo model which can generate images at high speed and quality. Compared to other diffusion models that can only generate images per class (IPC) = 1, our method can achieve an IPC = 10 for Tiny-ImageNet and an IPC = 20 for CIFAR-100, respectively. Additionally, to generate high-quality distilled datasets for CIFAR-100 and Tiny-ImageNet, we use the class information as text prompts and post data augmentation for the SDXL-Turbo model. Experimental results show the effectiveness of the proposed method, and we achieved third place in the generative track of the ECCV 2024 DD Challenge. Codes are available at https://github.com/Guang000/BANKO., Comment: The Third Place Winner in Generative Track of the ECCV 2024 DD Challenge

This paper reports on a measurement of electron-ion recombination in liquid argon in the ICARUS liquid argon time projection chamber (LArTPC). A clear dependence of recombination on the angle of the ionizing particle track relative to the drift electric field is observed. An ellipsoid modified box (EMB) model of recombination describes the data across all measured angles. These measurements are used for the calorimetric energy scale calibration of the ICARUS TPC, which is also presented. The impact of the EMB model is studied on calorimetric particle identification, as well as muon and proton energy measurements. Accounting for the angular dependence in EMB recombination improves the accuracy and precision of these measurements.

The ICARUS liquid argon time projection chamber (LArTPC) neutrino detector has been taking physics data since 2022 as part of the Short-Baseline Neutrino (SBN) Program. This paper details the equalization of the response to charge in the ICARUS time projection chamber (TPC), as well as data-driven tuning of the simulation of ionization charge signals and electronics noise. The equalization procedure removes non-uniformities in the ICARUS TPC response to charge in space and time. This work leverages the copious number of cosmic ray muons available to ICARUS at the surface. The ionization signal shape simulation applies a novel procedure that tunes the simulation to match what is measured in data. The end result of the equalization procedure and simulation tuning allows for a comparison of charge measurements in ICARUS between Monte Carlo simulation and data, showing good performance with minimal residual bias between the two.

Recent multimodal large language models (MLLM) such as GPT-4o and GPT-4v have shown great potential in autonomous driving. In this paper, we propose a cross-domain few-shot in-context learning method based on the MLLM for enhancing traffic sign recognition (TSR). We first construct a traffic sign detection network based on Vision Transformer Adapter and an extraction module to extract traffic signs from the original road images. To reduce the dependence on training data and improve the performance stability of cross-country TSR, we introduce a cross-domain few-shot in-context learning method based on the MLLM. To enhance MLLM's fine-grained recognition ability of traffic signs, the proposed method generates corresponding description texts using template traffic signs. These description texts contain key information about the shape, color, and composition of traffic signs, which can stimulate the ability of MLLM to perceive fine-grained traffic sign categories. By using the description texts, our method reduces the cross-domain differences between template and real traffic signs. Our approach requires only simple and uniform textual indications, without the need for large-scale traffic sign images and labels. We perform comprehensive evaluations on the German traffic sign recognition benchmark dataset, the Belgium traffic sign dataset, and two real-world datasets taken from Japan. The experimental results show that our method significantly enhances the TSR performance.

This study presents a novel approach to Generative Class Incremental Learning (GCIL) by introducing the forgetting mechanism, aimed at dynamically managing class information for better adaptation to streaming data. GCIL is one of the hot topics in the field of computer vision, and this is considered one of the crucial tasks in society, specifically the continual learning of generative models. The ability to forget is a crucial brain function that facilitates continual learning by selectively discarding less relevant information for humans. However, in the field of machine learning models, the concept of intentionally forgetting has not been extensively investigated. In this study we aim to bridge this gap by incorporating the forgetting mechanisms into GCIL, thereby examining their impact on the models' ability to learn in continual learning. Through our experiments, we have found that integrating the forgetting mechanisms significantly enhances the models' performance in acquiring new knowledge, underscoring the positive role that strategic forgetting plays in the process of continual learning.

This paper proposes a novel zero-shot composed image retrieval (CIR) method considering the query-target relationship by masked image-text pairs. The objective of CIR is to retrieve the target image using a query image and a query text. Existing methods use a textual inversion network to convert the query image into a pseudo word to compose the image and text and use a pre-trained visual-language model to realize the retrieval. However, they do not consider the query-target relationship to train the textual inversion network to acquire information for retrieval. In this paper, we propose a novel zero-shot CIR method that is trained end-to-end using masked image-text pairs. By exploiting the abundant image-text pairs that are convenient to obtain with a masking strategy for learning the query-target relationship, it is expected that accurate zero-shot CIR using a retrieval-focused textual inversion network can be realized. Experimental results show the effectiveness of the proposed method., Comment: Accepted as a conference paper in IEEE ICIP 2024

This paper proposes a novel framework to reinforce classification models using language-guided generated counterfactual images. Deep learning classification models are often trained using datasets that mirror real-world scenarios. In this training process, because learning is based solely on correlations with labels, there is a risk that models may learn spurious relationships, such as an overreliance on features not central to the subject, like background elements in images. However, due to the black-box nature of the decision-making process in deep learning models, identifying and addressing these vulnerabilities has been particularly challenging. We introduce a novel framework for reinforcing the classification models, which consists of a two-stage process. First, we identify model weaknesses by testing the model using the counterfactual image dataset, which is generated by perturbed image captions. Subsequently, we employ the counterfactual images as an augmented dataset to fine-tune and reinforce the classification model. Through extensive experiments on several classification models across various datasets, we revealed that fine-tuning with a small set of counterfactual images effectively strengthens the model., Comment: 6 pages, 4 figures

In this paper, we propose a new dataset distillation method that considers balancing global structure and local details when distilling the information from a large dataset into a generative model. Dataset distillation has been proposed to reduce the size of the required dataset when training models. The conventional dataset distillation methods face the problem of long redeployment time and poor cross-architecture performance. Moreover, previous methods focused too much on the high-level semantic attributes between the synthetic dataset and the original dataset while ignoring the local features such as texture and shape. Based on the above understanding, we propose a new method for distilling the original image dataset into a generative model. Our method involves using a conditional generative adversarial network to generate the distilled dataset. Subsequently, we ensure balancing global structure and local details in the distillation process, continuously optimizing the generator for more information-dense dataset generation., Comment: Accepted by the 1st CVPR Workshop on Dataset Distillation

Variable selection methods are required in practical statistical modeling, to identify and include only the most relevant predictors, and then improving model interpretability. Such variable selection methods are typically employed in regression models, for instance in this article for the Poisson Log Normal model (PLN, Chiquet et al., 2021). This model aim to explain multivariate count data using dependent variables, and its utility was demonstrating in scientific fields such as ecology and agronomy. In the case of the PLN model, most recent papers focus on sparse networks inference through combination of the likelihood with a L1 -penalty on the precision matrix. In this paper, we propose to rely on a recent penalization method (SIC, O'Neill and Burke, 2023), which consists in smoothly approximating the L0-penalty, and that avoids the calibration of a tuning parameter with a cross-validation procedure. Moreover, this work focuses on the coefficient matrix of the PLN model and establishes an inference procedure ensuring effective variable selection performance, so that the resulting fitted model explaining multivariate count data using only relevant explanatory variables. Our proposal involves implementing a procedure that integrates the SIC penalization algorithm (epsilon-telescoping) and the PLN model fitting algorithm (a variational EM algorithm). To support our proposal, we provide theoretical results and insights about the penalization method, and we perform simulation studies to assess the method, which is also applied on real datasets.

Estimating force constants for crystal structures is crucial for calculating various phonon-related properties. However, this task becomes particularly challenging when dealing with a large number of atoms or when third- and higher-order force constants are required. In this study, we propose an efficient approach that involves constructing a complete orthonormal basis set for the force constants. We formulate this approach using projection matrices and their eigenvectors to meet the requirements for the force constants. This basis set enables precise inference of the force constants from displacement-force datasets. Our efficient algorithms for basis-set construction and force constant estimation are implemented in the symfc code. Furthermore, several applications demonstrated in this study indicate that the current approach facilitates the efficient and accurate determination of force constants., Comment: 20 pages, 11 figures

We report on a search for magnetic monopoles (MMs) produced in ultraperipheral Pb--Pb collisions during Run-1 of the LHC. The beam pipe surrounding the interaction region of the CMS experiment was exposed to 184.07 \textmu b$^{-1}$ of Pb--Pb collisions at 2.76 TeV center-of-mass energy per collision in December 2011, before being removed in 2013. It was scanned by the MoEDAL experiment using a SQUID magnetometer to search for trapped MMs. No MM signal was observed. The two distinctive features of this search are the use of a trapping volume very close to the collision point and ultra-high magnetic fields generated during the heavy-ion run that could produce MMs via the Schwinger effect. These two advantages allowed setting the first reliable, world-leading mass limits on MMs with high magnetic charge. In particular, the established limits are the strongest available in the range between 2 and 45 Dirac units, excluding MMs with masses of up to 80 GeV at 95\% confidence level., Comment: As accepted by PRL. 7 pages, 4 figures

We present a novel prompt-based personalized federated learning (pFL) method to address data heterogeneity and privacy concerns in traditional medical visual question answering (VQA) methods. Specifically, we regard medical datasets from different organs as clients and use pFL to train personalized transformer-based VQA models for each client. To address the high computational complexity of client-to-client communication in previous pFL methods, we propose a succinct information sharing system by introducing prompts that are small learnable parameters. In addition, the proposed method introduces a reliability parameter to prevent the negative effects of low performance and irrelevant clients. Finally, extensive evaluations on various heterogeneous medical datasets attest to the effectiveness of our proposed method., Comment: Accept by ICASSP2024

The application of first-principles calculations for predicting lattice thermal conductivity (LTC) in crystalline materials, in conjunction with the linearized phonon Boltzmann equation, has gained increasing popularity. In this calculation, the determination of force constants through first-principles calculations is critical for accurate LTC predictions. For material exploration, performing first-principles LTC calculations in a high-throughput manner is now expected, although it requires significant computational resources. To reduce computational demands, we integrated polynomial machine learning potentials on-the-fly during the first-principles LTC calculations. This paper presents a systematic approach to first-principles LTC calculations. We designed and optimized an efficient workflow that integrates multiple modular software packages. We applied this approach to calculate LTCs for 103 compounds of the wurtzite, zincblende, and rocksalt types to evaluate the performance of the polynomial machine learning potentials in LTC calculations. We demonstrate a significant reduction in the computational resources required for the LTC predictions.

In this paper, the time-dependent dielectric breakdown (TDDB) in sub-1-nm equivalent oxide thickness (EOT) n-type bulk FinFETs is studied. The gate stacks consist of an IMEC clean interfacial layer, atomic layer deposition HfO2 high-k and TiN metal electrode. For the 0.8-nm EOT FinFETs, it is found that TDDB lifetime is consistent with results of planar devices for areas around 1e-8 cm2, implying that the FinFET architecture does not seem to introduce new failure mechanisms. However, for devices with smaller area, the extrapolated voltage at a ten-year lifetime for soft breakdown (SBD) does not meet the specifications, and as a consequence, the SBD path wear-out will have to be included in the final extrapolation. Furthermore, it is shown that for EOTs smaller than 0.8 nm, the TDDB reliability on n-type FinFETs is challenged by the high leakage currents., Comment: 15 pages, 7 figures

The symmetry of a crystal structure with a three-dimensional (3D) lattice can be classified by one of the 230 space group types. For some types of crystals, e.g. crystalline films, surfaces, or planar interfaces, it is more appropriate to assume a 2D lattice. With this assumption, the structure can be classified by one of the 80 layer group types. We have implemented an algorithm to determine the layer group type of a 3D structure with a 2D lattice, and applied it to more than 15,000 monolayer structures in the Computational 2D Materials (C2DB) database. We compare the classification of monolayers by layer groups and space groups, respectively. The latter is defined as the space group of the 3D bulk structure obtained by repeating the monolayer periodically in the direction perpendicular to the 2D lattice (AA-stacking). By this correspondence, nine pairs of layer group types are mapped to the same space group type due to the inability of the space group to distinguish the in-plane and out-of-plane axes. In total 18% of the monolayers in the C2DB belong to one of these layer group pairs and are thus not properly classified by the space group type.

Herein, we propose a novel dataset distillation method for constructing small informative datasets that preserve the information of the large original datasets. The development of deep learning models is enabled by the availability of large-scale datasets. Despite unprecedented success, large-scale datasets considerably increase the storage and transmission costs, resulting in a cumbersome model training process. Moreover, using raw data for training raises privacy and copyright concerns. To address these issues, a new task named dataset distillation has been introduced, aiming to synthesize a compact dataset that retains the essential information from the large original dataset. State-of-the-art (SOTA) dataset distillation methods have been proposed by matching gradients or network parameters obtained during training on real and synthetic datasets. The contribution of different network parameters to the distillation process varies, and uniformly treating them leads to degraded distillation performance. Based on this observation, we propose an importance-aware adaptive dataset distillation (IADD) method that can improve distillation performance by automatically assigning importance weights to different network parameters during distillation, thereby synthesizing more robust distilled datasets. IADD demonstrates superior performance over other SOTA dataset distillation methods based on parameter matching on multiple benchmark datasets and outperforms them in terms of cross-architecture generalization. In addition, the analysis of self-adaptive weights demonstrates the effectiveness of IADD. Furthermore, the effectiveness of IADD is validated in a real-world medical application such as COVID-19 detection., Comment: Published as a journal paper in Elsevier Neural Networks

A spin space group provides a suitable way to fully exploit the symmetry of a spin arrangement with a negligible spin-orbit coupling. There has been a growing interest in applying spin symmetry analysis with the spin space group in the field of magnetism. However, there is no established algorithm to search for spin symmetry operations of the spin space group. This paper presents an exhaustive algorithm for determining spin symmetry operations of commensurate spin arrangements. The present algorithm searches for spin symmetry operations from the symmetry operations of a corresponding nonmagnetic crystal structure and determines their spin-rotation parts by solving a Procrustes problem. An implementation is distributed under a permissive free software license in spinspg v0.1.1: https://github.com/spglib/spinspg.

Recent studies identified spin-order-driven phenomena such as spin-charge interconversion without relying on the relativistic spin-orbit interaction. Those physical properties can be prominent in systems containing light magnetic atoms due to sizable exchange splitting and may pave the way for realization of giant responses correlated with the spin degree of freedom. In this paper, we present a systematic symmetry analysis based on the spin crystallographic groups and identify the physical property of a vast number of magnetic materials up to 1500 in total. By decoupling the spin and orbital degrees of freedom, our analysis enables us to take a closer look into the relation between the dimensionality of spin structures and the resultant physical properties and to identify the spin and orbital contributions separately. In stark contrast to the established analysis with magnetic space groups, the spin crystallographic group manifests richer symmetry including spin-translation symmetry and leads to emergent responses. For representative examples, we discuss the geometrical nature of the anomalous Hall effect and magnetoelectric effect and classify the spin Hall effect arising from the nonrelativistic spin-charge coupling. Using the power of computational analysis, we apply our symmetry analysis to a wide range of magnets, encompassing complex magnets such as those with noncoplanar spin structures as well as collinear and coplanar magnets. We identify emergent multipoles relevant to physical responses and argue that our method provides a systematic tool for exploring sizable electromagnetic responses driven by spin order., Comment: 33 pages, 7 figures, 6 tables

We present a novel multimodal interpretable VQA model that can answer the question more accurately and generate diverse explanations. Although researchers have proposed several methods that can generate human-readable and fine-grained natural language sentences to explain a model's decision, these methods have focused solely on the information in the image. Ideally, the model should refer to various information inside and outside the image to correctly generate explanations, just as we use background knowledge daily. The proposed method incorporates information from outside knowledge and multiple image captions to increase the diversity of information available to the model. The contribution of this paper is to construct an interpretable visual question answering model using multimodal inputs to improve the rationality of generated results. Experimental results show that our model can outperform state-of-the-art methods regarding answer accuracy and explanation rationality., Comment: Under review

Scientific simulation codes are public property sustained by the community. Modern technology allows anyone to join scientific software projects, from anywhere, remotely via the internet. The phonopy and phono3py codes are widely used open source phonon calculation codes. This review describes a collection of computational methods and techniques as implemented in these codes and shows their implementation strategies as a whole, aiming to be useful for the community. Some of the techniques presented here are not limited to phonon calculations and may therefore be useful in other area of condensed matter physics.

Problem: Detecting COVID-19 from chest X-Ray (CXR) images has become one of the fastest and easiest methods for detecting COVID-19. However, the existing methods usually use supervised transfer learning from natural images as a pretraining process. These methods do not consider the unique features of COVID-19 and the similar features between COVID-19 and other pneumonia. Aim: In this paper, we want to design a novel high-accuracy COVID-19 detection method that uses CXR images, which can consider the unique features of COVID-19 and the similar features between COVID-19 and other pneumonia. Methods: Our method consists of two phases. One is self-supervised learning-based pertaining; the other is batch knowledge ensembling-based fine-tuning. Self-supervised learning-based pretraining can learn distinguished representations from CXR images without manually annotated labels. On the other hand, batch knowledge ensembling-based fine-tuning can utilize category knowledge of images in a batch according to their visual feature similarities to improve detection performance. Unlike our previous implementation, we introduce batch knowledge ensembling into the fine-tuning phase, reducing the memory used in self-supervised learning and improving COVID-19 detection accuracy. Results: On two public COVID-19 CXR datasets, namely, a large dataset and an unbalanced dataset, our method exhibited promising COVID-19 detection performance. Our method maintains high detection accuracy even when annotated CXR training images are reduced significantly (e.g., using only 10% of the original dataset). In addition, our method is insensitive to changes in hyperparameters., Comment: Published as a journal paper at Elsevier CIBM

Purpose: Considering several patients screened due to COVID-19 pandemic, computer-aided detection has strong potential in assisting clinical workflow efficiency and reducing the incidence of infections among radiologists and healthcare providers. Since many confirmed COVID-19 cases present radiological findings of pneumonia, radiologic examinations can be useful for fast detection. Therefore, chest radiography can be used to fast screen COVID-19 during the patient triage, thereby determining the priority of patient's care to help saturated medical facilities in a pandemic situation. Methods: In this paper, we propose a new learning scheme called self-supervised transfer learning for detecting COVID-19 from chest X-ray (CXR) images. We compared six self-supervised learning (SSL) methods (Cross, BYOL, SimSiam, SimCLR, PIRL-jigsaw, and PIRL-rotation) with the proposed method. Additionally, we compared six pretrained DCNNs (ResNet18, ResNet50, ResNet101, CheXNet, DenseNet201, and InceptionV3) with the proposed method. We provide quantitative evaluation on the largest open COVID-19 CXR dataset and qualitative results for visual inspection. Results: Our method achieved a harmonic mean (HM) score of 0.985, AUC of 0.999, and four-class accuracy of 0.953. We also used the visualization technique Grad-CAM++ to generate visual explanations of different classes of CXR images with the proposed method to increase the interpretability. Conclusions: Our method shows that the knowledge learned from natural images using transfer learning is beneficial for SSL of the CXR images and boosts the performance of representation learning for COVID-19 detection. Our method promises to reduce the incidence of infections among radiologists and healthcare providers., Comment: Published as a journal paper at Springer IJCARS

This paper solves a generalized version of the problem of multi-source model adaptation for semantic segmentation. Model adaptation is proposed as a new domain adaptation problem which requires access to a pre-trained model instead of data for the source domain. A general multi-source setting of model adaptation assumes strictly that each source domain shares a common label space with the target domain. As a relaxation, we allow the label space of each source domain to be a subset of that of the target domain and require the union of the source-domain label spaces to be equal to the target-domain label space. For the new setting named union-set multi-source model adaptation, we propose a method with a novel learning strategy named model-invariant feature learning, which takes full advantage of the diverse characteristics of the source-domain models, thereby improving the generalization in the target domain. We conduct extensive experiments in various adaptation settings to show the superiority of our method. The code is available at https://github.com/lzy7976/union-set-model-adaptation., Comment: Accepted by ECCV2022

A crystal symmetry search is crucial for computational crystallography and materials science. Although algorithms and implementations for the crystal symmetry search have been developed, their extension to magnetic space groups (MSGs) remains limited. In this paper, algorithms for determining magnetic symmetry operations of magnetic crystal structures, identifying magnetic space-group types of given MSGs, searching for transformations to a BNS setting, and symmetrizing the magnetic crystal structures using the MSGs are presented. The determination of magnetic symmetry operations is numerically stable and is implemented with minimal modifications from the existing crystal symmetry search. Magnetic space-group types and transformations to the BNS setting are identified by a two-step approach combining space-group type identification and the use of affine normalizers. Point coordinates and magnetic moments of the magnetic crystal structures are symmetrized by projection operators for the MSGs. An implementation is distributed with a permissive free software license in spglib v2.0.2: https://github.com/spglib/spglib.

In this study, we propose a novel method called region-guided masked image modeling (RGMIM) for learning meaningful representations from X-ray images. Our method adopts a new masking strategy that utilizes organ mask information to identify valid regions for learning more meaningful representations. We conduct quantitative evaluations on an open lung X-ray image dataset as well as masking ratio hyperparameter studies. When using the entire training set, RGMIM outperformed other comparable methods, achieving a 0.962 lung disease detection accuracy. Specifically, RGMIM significantly improved performance in small data volumes, such as 5% and 10% of the training set compared to other methods. RGMIM can mask more valid regions, facilitating the learning of discriminative representations and the subsequent high-accuracy lung disease detection. RGMIM outperforms other state-of-the-art self-supervised learning methods in experiments, particularly when limited training data is used., Comment: Accepted by ECCV 2024 Workshop on Human-inspired Computer Vision

Background and objective: Sharing of medical data is required to enable the cross-agency flow of healthcare information and construct high-accuracy computer-aided diagnosis systems. However, the large sizes of medical datasets, the massive amount of memory of saved deep convolutional neural network (DCNN) models, and patients' privacy protection are problems that can lead to inefficient medical data sharing. Therefore, this study proposes a novel soft-label dataset distillation method for medical data sharing. Methods: The proposed method distills valid information of medical image data and generates several compressed images with different data distributions for anonymous medical data sharing. Furthermore, our method can extract essential weights of DCNN models to reduce the memory required to save trained models for efficient medical data sharing. Results: The proposed method can compress tens of thousands of images into several soft-label images and reduce the size of a trained model to a few hundredths of its original size. The compressed images obtained after distillation have been visually anonymized; therefore, they do not contain the private information of the patients. Furthermore, we can realize high-detection performance with a small number of compressed images. Conclusions: The experimental results show that the proposed method can improve the efficiency and security of medical data sharing., Comment: Published as a journal paper at Elsevier CMPB

In this study, we propose a novel dataset distillation method based on parameter pruning. The proposed method can synthesize more robust distilled datasets and improve distillation performance by pruning difficult-to-match parameters during the distillation process. Experimental results on two benchmark datasets show the superiority of the proposed method., Comment: Published as a journal paper at IEICE Trans. Fund

Sharing medical datasets between hospitals is challenging because of the privacy-protection problem and the massive cost of transmitting and storing many high-resolution medical images. However, dataset distillation can synthesize a small dataset such that models trained on it achieve comparable performance with the original large dataset, which shows potential for solving the existing medical sharing problems. Hence, this paper proposes a novel dataset distillation-based method for medical dataset sharing. Experimental results on a COVID-19 chest X-ray image dataset show that our method can achieve high detection performance even using scarce anonymized chest X-ray images., Comment: Accepted by AAAI-23 Workshop on Representation Learning for Responsible Human-Centric AI

Dataset complexity assessment aims to predict classification performance on a dataset with complexity calculation before training a classifier, which can also be used for classifier selection and dataset reduction. The training process of deep convolutional neural networks (DCNNs) is iterative and time-consuming because of hyperparameter uncertainty and the domain shift introduced by different datasets. Hence, it is meaningful to predict classification performance by assessing the complexity of datasets effectively before training DCNN models. This paper proposes a novel method called cumulative maximum scaled Area Under Laplacian Spectrum (cmsAULS), which can achieve state-of-the-art complexity assessment performance on six datasets., Comment: Published as a journal paper at Springer MTAP

Variational Autoencoder (VAE)-based generative models offer flexible representation learning by incorporating meta-priors, general premises considered beneficial for downstream tasks. However, the incorporated meta-priors often involve ad-hoc model deviations from the original likelihood architecture, causing undesirable changes in their training. In this paper, we propose a novel representation learning method, Gromov-Wasserstein Autoencoders (GWAE), which directly matches the latent and data distributions using the variational autoencoding scheme. Instead of likelihood-based objectives, GWAE models minimize the Gromov-Wasserstein (GW) metric between the trainable prior and given data distributions. The GW metric measures the distance structure-oriented discrepancy between distributions even with different dimensionalities, which provides a direct measure between the latent and data spaces. By restricting the prior family, we can introduce meta-priors into the latent space without changing their objective. The empirical comparisons with VAE-based models show that GWAE models work in two prominent meta-priors, disentanglement and clustering, with their GW objective unchanged., Comment: 38 pages, 9 tables, 13 figures; accepted at ICLR2023

This paper proposes a novel self-supervised learning method for learning better representations with small batch sizes. Many self-supervised learning methods based on certain forms of the siamese network have emerged and received significant attention. However, these methods need to use large batch sizes to learn good representations and require heavy computational resources. We present a new triplet network combined with a triple-view loss to improve the performance of self-supervised representation learning with small batch sizes. Experimental results show that our method can drastically outperform state-of-the-art self-supervised learning methods on several datasets in small-batch cases. Our method provides a feasible solution for self-supervised learning with real-world high-resolution images that uses small batch sizes., Comment: Published as a conference paper at ICASSP 2022

The global outbreak of the Coronavirus 2019 (COVID-19) has overloaded worldwide healthcare systems. Computer-aided diagnosis for COVID-19 fast detection and patient triage is becoming critical. This paper proposes a novel self-knowledge distillation based self-supervised learning method for COVID-19 detection from chest X-ray images. Our method can use self-knowledge of images based on similarities of their visual features for self-supervised learning. Experimental results show that our method achieved an HM score of 0.988, an AUC of 0.999, and an accuracy of 0.957 on the largest open COVID-19 chest X-ray dataset., Comment: Published as a conference paper at ICASSP 2022

We evaluate the zero-point renormalization (ZPR) due to electron-phonon interactions of 28 solids using the projector-augmented-wave (PAW) method. The calculations cover diamond, many zincblende semiconductors, rock-salt and wurtzite oxides, as well as silicate and titania. Particular care is taken to include long-range electrostatic interactions via a generalized Fr\"ohlich model, as discussed in Phys. Rev. Lett. 115, 176401 (2015) and Phys. Rev. B 92, 054307 (2015). The data are compared to recent calculations, npj Computational Materials 6, 167 (2020), and generally very good agreement is found. We discuss in detail the evaluation of the electron-phonon matrix elements within the PAW method. We show that two distinct versions can be obtained depending on when the atomic derivatives are taken. If the PAW transformation is applied before taking derivatives with respect to the ionic positions, equations similar to the ones conventionally used in pseudopotential codes are obtained. If the PAW transformation is used after taking the derivatives, the full-potential spirit is largely maintained. We show that both variants yield very similar ZPRs for selected materials when the rigid-ion approximation is employed. In practice, we find however that the pseudo version converges more rapidly with respect to the number of included unoccupied states., Comment: Added pseudopotential information; revised Sec. II B to avoid possible misconceptions; revised discussion in Sec. III A; added diamond calculation with harder pseudopotential; corrected ZPR comparisons for AlSb and GaP due to inconsistent band-gap transitions; conclusion unchanged

Longitudinal-optical (LO) mode phonon branches of KCl and NaCl were measured using inelastic X-ray scattering (IXS) at 300 K and calculated by the first-principles phonon calculation with the stochastic self-consistent harmonic approximation. Spectral shapes of the IXS measurements and calculated spectral functions agreed well. We analyzed the calculated spectral functions that provide higher resolutions of the spectra than the IXS measurements. Due to strong anharmonicity, the spectral functions of these phonon branches have several peaks and the LO modes along $\Gamma$--L paths are disconnected.

A search for highly electrically charged objects (HECOs) and magnetic monopoles is presented using 2.2 fb-1 of p - p collision data taken at a centre of mass energy (ECM) of 8 TeV by the MoEDAL detector during LHC's Run-1. The data were collected using MoEDAL's prototype Nuclear Track Detector array and the Trapping Detector array. The results are interpreted in terms of Drell-Yan pair production of stable HECO and monopole pairs with three spin hypotheses (0, 1/2 and 1). The search provides constraints on the direct production of magnetic monopoles carrying one to four Dirac magnetic charges (4gD) and with mass limits ranging from 590 GeV/c^2 to 1 TeV/c^2. Additionally, mass limits are placed on HECOs with charge in the range 10e to 180e, where e is the charge of an electron, for masses between 30 GeV/c^2 and 1 TeV/c^2.

Schwinger showed that electrically-charged particles can be produced in a strong electric field by quantum tunnelling through the Coulomb barrier. By electromagnetic duality, if magnetic monopoles (MMs) exist, they would be produced by the same mechanism in a sufficiently strong magnetic field. Unique advantages of the Schwinger mechanism are that its rate can be calculated using semiclassical techniques without relying on perturbation theory, and the finite MM size and strong MM-photon coupling are expected to enhance their production. Pb-Pb heavy-ion collisions at the LHC produce the strongest known magnetic fields in the current Universe, and this article presents the first search for MM production by the Schwinger mechanism. It was conducted by the MoEDAL experiment during the 5.02 TeV/nucleon heavy-ion run at the LHC in November 2018, during which the MoEDAL trapping detectors (MMTs) were exposed to 0.235 nb$^{-1}$ of Pb-Pb collisions. The MMTs were scanned for the presence of magnetic charge using a SQUID magnetometer. MMs with Dirac charges 1$g_D$ $\leq$ $g$ $\leq$ 3$g_D$ and masses up to 75 GeV/c$^2$ were excluded by the analysis. This provides the first lower mass limit for finite-size MMs from a collider search and significantly extends previous mass bounds., Comment: Minor fixes to the authorship list found during production

This paper presents a soft-label anonymous gastric X-ray image distillation method based on a gradient descent approach. The sharing of medical data is demanded to construct high-accuracy computer-aided diagnosis (CAD) systems. However, the large size of the medical dataset and privacy protection are remaining problems in medical data sharing, which hindered the research of CAD systems. The idea of our distillation method is to extract the valid information of the medical dataset and generate a tiny distilled dataset that has a different data distribution. Different from model distillation, our method aims to find the optimal distilled images, distilled labels and the optimized learning rate. Experimental results show that the proposed method can not only effectively compress the medical dataset but also anonymize medical images to protect the patient's private information. The proposed approach can improve the efficiency and security of medical data sharing., Comment: The first paper to explore real-world dataset distillation; Work was done in 2019 and published as a conference paper at ICIP 2020

Purpose: Manual annotation of gastric X-ray images by doctors for gastritis detection is time-consuming and expensive. To solve this, a self-supervised learning method is developed in this study. The effectiveness of the proposed self-supervised learning method in gastritis detection is verified using a few annotated gastric X-ray images. Methods: In this study, we develop a novel method that can perform explicit self-supervised learning and learn discriminative representations from gastric X-ray images. Models trained based on the proposed method were fine-tuned on datasets comprising a few annotated gastric X-ray images. Five self-supervised learning methods, i.e., SimSiam, BYOL, PIRL-jigsaw, PIRL-rotation, and SimCLR, were compared with the proposed method. Furthermore, three previous methods, one pretrained on ImageNet, one trained from scratch, and one semi-supervised learning method, were compared with the proposed method. Results: The proposed method's harmonic mean score of sensitivity and specificity after fine-tuning with the annotated data of 10, 20, 30, and 40 patients were 0.875, 0.911, 0.915, and 0.931, respectively. The proposed method outperformed all comparative methods, including the five self-supervised learning and three previous methods. Experimental results showed the effectiveness of the proposed method in gastritis detection using a few annotated gastric X-ray images. Conclusions: This paper proposes a novel self-supervised learning method based on a teacher-student architecture for gastritis detection using gastric X-ray images. The proposed method can perform explicit self-supervised learning and learn discriminative representations from gastric X-ray images. The proposed method exhibits potential clinical use in gastritis detection using a few annotated gastric X-ray images., Comment: Published as a journal paper at Springer IJCARS

We investigated phonon behavior of hexagonal close packed titanium under homogeneous shear deformation corresponding to the $\{10\bar{1}2\}$ twinning mode using first-principles calculation and phonon calculation. By this deformation, we found that a phonon mode located at a point on Brillouin zone boundary is drastically soften increasing the shear and finally it triggers a spontaneous structural transition by breaking the crystal symmetry toward twin from parent.

The MoEDAL trapping detector, consists of approximately 800 kg of aluminium volumes. It was exposed during Run-2 of the LHC program to 6.46 fb^-1 of 13 TeV proton-proton collisions at the LHCb interaction point. Evidence for dyons (particles with electric and magnetic charge) captured in the trapping detector was sought by passing the aluminium volumes comprising the detector through a SQUID magnetometer. The presence of a trapped dyon would be signalled by a persistent current induced in the SQUID magnetometer. On the basis of a Drell-Yan production model, we exclude dyons with a magnetic charge ranging up to 5 Dirac charges, and an electric charge up to 200 times the fundamental electric charge for mass limits in the range 790 - 3130 GeV., Comment: arXiv admin note: text overlap with arXiv:1903.08491

MoEDAL is designed to identify new physics in the form of stable or pseudostable highly ionizing particles produced in high-energy Large Hadron Collider (LHC) collisions. Here we update our previous search for magnetic monopoles in Run 2 using the full trapping detector with almost four times more material and almost twice more integrated luminosity. For the first time at the LHC, the data were interpreted in terms of photon-fusion monopole direct production in addition to the Drell-Yan-like mechanism. The MoEDAL trapping detector, consisting of 794 kg of aluminum samples installed in the forward and lateral regions, was exposed to 4.0 fb$^{-1}$ of 13 TeV proton-proton collisions at the LHCb interaction point and analyzed by searching for induced persistent currents after passage through a superconducting magnetometer. Magnetic charges equal to or above the Dirac charge are excluded in all samples. Monopole spins 0, 1/2 and 1 are considered and both velocity-independent and -dependent couplings are assumed. This search provides the best current laboratory constraints for monopoles with magnetic charges ranging from two to five times the Dirac charge., Comment: 7 pages REVTeX 4, 11 figures, 1 table, matches published version in Physical Review Letters