arXiv subjects

Daisuke Kihara

Publications and source records attributed to Daisuke Kihara.

18 recordsLinked to original sources

arXiv2025

Semi-MoE: Mixture-of-Experts meets Semi-Supervised Histopathology Segmentation

Semi-supervised learning has been employed to alleviate the need for extensive labeled data for histopathology image segmentation, but existing methods struggle with noisy pseudo-labels due to ambiguous gland boundaries and morphological misclassification. This paper introduces Semi-MOE, to the best of our knowledge, the first multi-task Mixture-of-Experts framework for semi-supervised histopathology image segmentation. Our approach leverages three specialized expert networks: A main segmentation expert, a signed distance field regression expert, and a boundary prediction expert, each dedicated to capturing distinct morphological features. Subsequently, the Multi-Gating Pseudo-labeling module dynamically aggregates expert features, enabling a robust fuse-and-refine pseudo-labeling mechanism. Furthermore, to eliminate manual tuning while dynamically balancing multiple learning objectives, we propose an Adaptive Multi-Objective Loss. Extensive experiments on GlaS and CRAG benchmarks show that our method outperforms state-of-the-art approaches in low-label settings, highlighting the potential of MoE-based architectures in advancing semi-supervised segmentation. Our code is available at https://github.com/vnlvi2k3/Semi-MoE.

cs.CV↗

arXiv2025

SHREC 2025: Protein surface shape retrieval including electrostatic potential

This SHREC 2025 track dedicated to protein surface shape retrieval involved 9 participating teams. We evaluated the performance in retrieval of 15 proposed methods on a large dataset of 11,555 protein surfaces with calculated electrostatic potential (a key molecular surface descriptor). The performance in retrieval of the proposed methods was evaluated through different metrics (Accuracy, Balanced accuracy, F1 score, Precision and Recall). The best retrieval performance was achieved by the proposed methods that used the electrostatic potential complementary to molecular surface shape. This observation was also valid for classes with limited data which highlights the importance of taking into account additional molecular surface descriptors.

cs.CV↗

arXiv2025

Aligning Proteins and Language: A Foundation Model for Protein Retrieval

This paper aims to retrieve proteins with similar structures and semantics from large-scale protein dataset, facilitating the functional interpretation of protein structures derived by structural determination methods like cryo-Electron Microscopy (cryo-EM). Motivated by the recent progress of vision-language models (VLMs), we propose a CLIP-style framework for aligning 3D protein structures with functional annotations using contrastive learning. For model training, we propose a large-scale dataset of approximately 200,000 protein-caption pairs with rich functional descriptors. We evaluate our model in both in-domain and more challenging cross-database retrieval on Protein Data Bank (PDB) and Electron Microscopy Data Bank (EMDB) dataset, respectively. In both cases, our approach demonstrates promising zero-shot retrieval performance, highlighting the potential of multimodal foundation models for structure-function understanding in protein biology.

q-bio.BM↗

arXiv2024

Vox-UDA: Voxel-wise Unsupervised Domain Adaptation for Cryo-Electron Subtomogram Segmentation with Denoised Pseudo Labeling

Cryo-Electron Tomography (cryo-ET) is a 3D imaging technology facilitating the study of macromolecular structures at near-atomic resolution. Recent volumetric segmentation approaches on cryo-ET images have drawn widespread interest in biological sector. However, existing methods heavily rely on manually labeled data, which requires highly professional skills, thereby hindering the adoption of fully-supervised approaches for cryo-ET images. Some unsupervised domain adaptation (UDA) approaches have been designed to enhance the segmentation network performance using unlabeled data. However, applying these methods directly to cryo-ET images segmentation tasks remains challenging due to two main issues: 1) the source data, usually obtained through simulation, contain a certain level of noise, while the target data, directly collected from raw-data from real-world scenario, have unpredictable noise levels. 2) the source data used for training typically consists of known macromoleculars, while the target domain data are often unknown, causing the model's segmenter to be biased towards these known macromolecules, leading to a domain shift problem. To address these challenges, in this work, we introduce the first voxel-wise unsupervised domain adaptation approach, termed Vox-UDA, specifically for cryo-ET subtomogram segmentation. Vox-UDA incorporates a noise generation module to simulate target-like noises in the source dataset for cross-noise level adaptation. Additionally, we propose a denoised pseudo-labeling strategy based on improved Bilateral Filter to alleviate the domain shift problem. Experimental results on both simulated and real cryo-ET subtomogram datasets demonstrate the superiority of our proposed approach compared to state-of-the-art UDA methods.

cs.CV↗

arXiv2024

Fusion of regional and sparse attention in Vision Transformers

Modern vision transformers leverage visually inspired local interaction between pixels through attention computed within window or grid regions, in contrast to the global attention employed in the original ViT. Regional attention restricts pixel interactions within specific regions, while sparse attention disperses them across sparse grids. These differing approaches pose a challenge between maintaining hierarchical relationships vs. capturing a global context. In this study, drawing inspiration from atrous convolution, we propose Atrous Attention, a blend of regional and sparse attention that dynamically integrates both local and global information while preserving hierarchical structures. Based on this, we introduce a versatile, hybrid vision transformer backbone called ACC-ViT, tailored for standard vision tasks. Our compact model achieves approximately 84% accuracy on ImageNet-1K with fewer than 28.5 million parameters, outperforming the state-of-the-art MaxViT by 0.42% while requiring 8.4% fewer parameters.

cs.CV↗

arXiv2024

ACC-ViT : Atrous Convolution's Comeback in Vision Transformers

Transformers have elevated to the state-of-the-art vision architectures through innovations in attention mechanism inspired from visual perception. At present two classes of attentions prevail in vision transformers, regional and sparse attention. The former bounds the pixel interactions within a region; the latter spreads them across sparse grids. The opposing natures of them have resulted in a dilemma between either preserving hierarchical relation or attaining a global context. In this work, taking inspiration from atrous convolution, we introduce Atrous Attention, a fusion of regional and sparse attention, which can adaptively consolidate both local and global information, while maintaining hierarchical relations. As a further tribute to atrous convolution, we redesign the ubiquitous inverted residual convolution blocks with atrous convolution. Finally, we propose a generalized, hybrid vision transformer backbone, named ACC-ViT, following conventional practices for standard vision tasks. Our tiny version model achieves $\sim 84 \%$ accuracy on ImageNet-1K, with less than $28.5$ million parameters, which is $0.42\%$ improvement over state-of-the-art MaxViT while having $8.4\%$ less parameters. In addition, we have investigated the efficacy of ACC-ViT backbone under different evaluation settings, such as finetuning, linear probing, and zero-shot learning on tasks involving medical image analysis, object detection, and language-image contrastive learning. ACC-ViT is therefore a strong vision backbone, which is also competitive in mobile-scale versions, ideal for niche applications with small datasets.

cs.CV↗

arXiv2023

ACC-UNet: A Completely Convolutional UNet model for the 2020s

This decade is marked by the introduction of Vision Transformer, a radical paradigm shift in broad computer vision. A similar trend is followed in medical imaging, UNet, one of the most influential architectures, has been redesigned with transformers. Recently, the efficacy of convolutional models in vision is being reinvestigated by seminal works such as ConvNext, which elevates a ResNet to Swin Transformer level. Deriving inspiration from this, we aim to improve a purely convolutional UNet model so that it can be on par with the transformer-based models, e.g, Swin-Unet or UCTransNet. We examined several advantages of the transformer-based UNet models, primarily long-range dependencies and cross-level skip connections. We attempted to emulate them through convolution operations and thus propose, ACC-UNet, a completely convolutional UNet model that brings the best of both worlds, the inherent inductive biases of convnets with the design decisions of transformers. ACC-UNet was evaluated on 5 different medical image segmentation benchmarks and consistently outperformed convnets, transformers, and their hybrids. Notably, ACC-UNet outperforms state-of-the-art models Swin-Unet and UCTransNet by $2.64 \pm 2.54\%$ and $0.45 \pm 1.61\%$ in terms of dice score, respectively, while using a fraction of their parameters ($59.26\%$ and $24.24\%$). Our codes are available at https://github.com/kiharalab/ACC-UNet.

cs.CV↗

arXiv2022

SHREC 2022: Protein-ligand binding site recognition

This paper presents the methods that have participated in the SHREC 2022 contest on protein-ligand binding site recognition. The prediction of protein-ligand binding regions is an active research domain in computational biophysics and structural biology and plays a relevant role for molecular docking and drug design. The goal of the contest is to assess the effectiveness of computational methods in recognizing ligand binding sites in a protein based on its geometrical structure. Performances of the segmentation algorithms are analyzed according to two evaluation scores describing the capacity of a putative pocket to contact a ligand and to pinpoint the correct binding region. Despite some methods perform remarkably, we show that simple non-machine-learning approaches remain very competitive against data-driven algorithms. In general, the task of pocket detection remains a challenging learning problem which suffers of intrinsic difficulties due to the lack of negative examples (data imbalance problem).

q-bio.BM↗

arXiv2022

On the Importance of Asymmetry for Siamese Representation Learning

Many recent self-supervised frameworks for visual representation learning are based on certain forms of Siamese networks. Such networks are conceptually symmetric with two parallel encoders, but often practically asymmetric as numerous mechanisms are devised to break the symmetry. In this work, we conduct a formal study on the importance of asymmetry by explicitly distinguishing the two encoders within the network -- one produces source encodings and the other targets. Our key insight is keeping a relatively lower variance in target than source generally benefits learning. This is empirically justified by our results from five case studies covering different variance-oriented designs, and is aligned with our preliminary theoretical analysis on the baseline. Moreover, we find the improvements from asymmetric designs generalize well to longer training schedules, multiple other frameworks and newer backbones. Finally, the combined effect of several asymmetric designs achieves a state-of-the-art accuracy on ImageNet linear probing and competitive results on downstream transfer. We hope our exploration will inspire more research in exploiting asymmetry for Siamese representation learning.

cs.CV↗

arXiv2022

SHREC 2021: Classification in cryo-electron tomograms

Cryo-electron tomography (cryo-ET) is an imaging technique that allows three-dimensional visualization of macro-molecular assemblies under near-native conditions. Cryo-ET comes with a number of challenges, mainly low signal-to-noise and inability to obtain images from all angles. Computational methods are key to analyze cryo-electron tomograms. To promote innovation in computational methods, we generate a novel simulated dataset to benchmark different methods of localization and classification of biological macromolecules in tomograms. Our publicly available dataset contains ten tomographic reconstructions of simulated cell-like volumes. Each volume contains twelve different types of complexes, varying in size, function and structure. In this paper, we have evaluated seven different methods of finding and classifying proteins. Seven research groups present results obtained with learning-based methods and trained on the simulated dataset, as well as a baseline template matching (TM), a traditional method widely used in cryo-ET research. We show that learning-based approaches can achieve notably better localization and classification performance than TM. We also experimentally confirm that there is a negative relationship between particle size and performance for all methods.

eess.IV↗

arXiv2021

Using Steered Molecular Dynamic Tension for Assessing Quality of Computational Protein Structure Models

The native structures of proteins, except for notable exceptions of intrinsically disordered proteins, in general take their most stable conformation in the physiological condition to maintain their structural framework so that their biological function can be properly carried out. Experimentally, the stability of a protein can be measured by several means, among which the pulling experiment using the atomic force microscope (AFM) stands as a unique method. AFM directly measures the resistance from unfolding, which can be quantified from the observed force-extension profile. It has been shown that key features observed in an AFM pulling experiment can be well reproduced by computational molecular dynamics simulations. Here, we applied computational pulling for estimating the accuracy of computational protein structure models under the hypothesis that the structural stability would positively correlated with the accuracy, i.e. the closeness to the native, of a model. We used in total 4,929 structure models for 24 target proteins from the Critical Assessment of Techniques of Structure Prediction (CASP) and investigated if the magnitude of the break force, i.e., the force required to rearrange the model structure, from the force profile was sufficient information for selecting near-native models. We found that near-native models can be successfully selected by examining their break forces suggesting that high break force indeed indicates high stability of models. On the other hand, there were also near-native models that had relatively low peak forces. The mechanisms of the stability exhibited by the break forces were explored and discussed.

q-bio.BM↗

arXiv2021

SHREC 2021: Retrieval and classification of protein surfaces equipped with physical and chemical properties

This paper presents the methods that have participated in the SHREC 2021 contest on retrieval and classification of protein surfaces on the basis of their geometry and physicochemical properties. The goal of the contest is to assess the capability of different computational approaches to identify different conformations of the same protein, or the presence of common sub-parts, starting from a set of molecular surfaces. We addressed two problems: defining the similarity solely based on the surface geometry or with the inclusion of physicochemical information, such as electrostatic potential, amino acid hydrophobicity, and the presence of hydrogen bond donors and acceptors. Retrieval and classification performances, with respect to the single protein or the existence of common sub-sequences, are analysed according to a number of information retrieval indicators.

q-bio.BM↗

arXiv2021

Application of Sequence Embedding in Protein Sequence-Based Predictions

In sequence-based predictions, conventionally an input sequence is represented by a multiple sequence alignment (MSA) or a representation derived from MSA, such as a position-specific scoring matrix. Recently, inspired by the development in natural language processing, several applications of sequence embedding have been observed. Here, we review different approaches of protein sequence embeddings and their applications including protein contact prediction, secondary structure, prediction, and function prediction.

q-bio.QM↗

arXiv2021

EnAET: A Self-Trained framework for Semi-Supervised and Supervised Learning with Ensemble Transformations

Deep neural networks have been successfully applied to many real-world applications. However, such successes rely heavily on large amounts of labeled data that is expensive to obtain. Recently, many methods for semi-supervised learning have been proposed and achieved excellent performance. In this study, we propose a new EnAET framework to further improve existing semi-supervised methods with self-supervised information. To our best knowledge, all current semi-supervised methods improve performance with prediction consistency and confidence ideas. We are the first to explore the role of {\bf self-supervised} representations in {\bf semi-supervised} learning under a rich family of transformations. Consequently, our framework can integrate the self-supervised information as a regularization term to further improve {\it all} current semi-supervised methods. In the experiments, we use MixMatch, which is the current state-of-the-art method on semi-supervised learning, as a baseline to test the proposed EnAET framework. Across different datasets, we adopt the same hyper-parameters, which greatly improves the generalization ability of the EnAET framework. Experiment results on different datasets demonstrate that the proposed EnAET framework greatly improves the performance of current semi-supervised algorithms. Moreover, this framework can also improve {\bf supervised learning} by a large margin, including the extremely challenging scenarios with only 10 images per class. The code and experiment records are available in \url{https://github.com/maple-research-lab/EnAET}.

cs.CV↗

arXiv2020

A Simple but Effective BERT Model for Dialog State Tracking on Resource-Limited Systems

In a task-oriented dialog system, the goal of dialog state tracking (DST) is to monitor the state of the conversation from the dialog history. Recently, many deep learning based methods have been proposed for the task. Despite their impressive performance, current neural architectures for DST are typically heavily-engineered and conceptually complex, making it difficult to implement, debug, and maintain them in a production setting. In this work, we propose a simple but effective DST model based on BERT. In addition to its simplicity, our approach also has a number of other advantages: (a) the number of parameters does not grow with the ontology size (b) the model can operate in situations where the domain ontology may change dynamically. Experimental results demonstrate that our BERT-based model outperforms previous methods by a large margin, achieving new state-of-the-art results on the standard WoZ 2.0 dataset. Finally, to make the model small and fast enough for resource-restricted systems, we apply the knowledge distillation method to compress our model. The final compressed model achieves comparable results with the original model while being 8x smaller and 7x faster.

cs.CL↗

arXiv2019

A Gated Self-attention Memory Network for Answer Selection

Answer selection is an important research problem, with applications in many areas. Previous deep learning based approaches for the task mainly adopt the Compare-Aggregate architecture that performs word-level comparison followed by aggregation. In this work, we take a departure from the popular Compare-Aggregate architecture, and instead, propose a new gated self-attention memory network for the task. Combined with a simple transfer learning technique from a large-scale online corpus, our model outperforms previous methods by a large margin, achieving new state-of-the-art results on two standard answer selection datasets: TrecQA and WikiQA.

cs.CL↗

arXiv2018

Three-Dimensional Krawtchouk Descriptors for Protein Local Surface Shape Comparison

Direct comparison of three-dimensional (3D) objects is computationally expensive due to the need for translation, rotation, and scaling of the objects to evaluate their similarity. In applications of 3D object comparison, often identifying specific local regions of objects is of particular interest. We have recently developed a set of 2D moment invariants based on discrete orthogonal Krawtchouk polynomials for comparison of local image patches. In this work, we extend them to 3D and construct 3D Krawtchouk descriptors (3DKD) that are invariant under translation, rotation, and scaling. The new descriptors have the ability to extract local features of a 3D surface from any region-of-interest. This property enables comparison of two arbitrary local surface regions from different 3D objects. We present the new formulation of 3DKD and apply it to the local shape comparison of protein surfaces in order to predict ligand molecules that bind to query proteins.

q-bio.BM↗

arXiv2016

An expanded evaluation of protein function prediction methods shows an improvement in accuracy

Background: The increasing volume and variety of genotypic and phenotypic data is a major defining characteristic of modern biomedical sciences. At the same time, the limitations in technology for generating data and the inherently stochastic nature of biomolecular events have led to the discrepancy between the volume of data and the amount of knowledge gleaned from it. A major bottleneck in our ability to understand the molecular underpinnings of life is the assignment of function to biological macromolecules, especially proteins. While molecular experiments provide the most reliable annotation of proteins, their relatively low throughput and restricted purview have led to an increasing role for computational function prediction. However, accurately assessing methods for protein function prediction and tracking progress in the field remain challenging. Methodology: We have conducted the second Critical Assessment of Functional Annotation (CAFA), a timed challenge to assess computational methods that automatically assign protein function. One hundred twenty-six methods from 56 research groups were evaluated for their ability to predict biological functions using the Gene Ontology and gene-disease associations using the Human Phenotype Ontology on a set of 3,681 proteins from 18 species. CAFA2 featured significantly expanded analysis compared with CAFA1, with regards to data set size, variety, and assessment metrics. To review progress in the field, the analysis also compared the best methods participating in CAFA1 to those of CAFA2. Conclusions: The top performing methods in CAFA2 outperformed the best methods from CAFA1, demonstrating that computational function prediction is improving. This increased accuracy can be attributed to the combined effect of the growing number of experimental annotations and improved methods for function prediction.

q-bio.QM↗