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Unsupervised deformable image registration requires aligning complex anatomical structures without reference labels, making interpretability and reliability critical. Existing deep learning methods achieve considerable accuracy but often…

Computer Vision and Pattern Recognition · Computer Science 2026-02-03 Zafar Iqbal , Anwar Ul Haq , Srimannarayana Grandhi

Predicting optoelectronic properties of large-scale atomistic systems under realistic conditions is crucial for rational materials design, yet computationally prohibitive with first-principles simulations. Recent neural network models have…

Materials Science · Physics 2026-02-10 Martin Schwade , Shaoming Zhang , Frederik Vonhoff , Frederico P. Delgado , David A. Egger

Automated hyperparameter optimization (HPO) can support practitioners to obtain peak performance in machine learning models. However, there is often a lack of valuable insights into the effects of different hyperparameters on the final…

Machine Learning · Computer Science 2022-01-27 Julia Moosbauer , Julia Herbinger , Giuseppe Casalicchio , Marius Lindauer , Bernd Bischl

Even with the significant advances of AlphaFold-Multimer (AF-Multimer) and AlphaFold3 (AF3) in protein complex structure prediction, their accuracy is still not comparable with monomer structure prediction. Efficient quality assessment (QA)…

Biomolecules · Quantitative Biology 2024-10-24 Bingqing Han , Yipeng Zhang , Longlong Li , Xinqi Gong , Kelin Xia

Learning from 3D protein structures has gained wide interest in protein modeling and structural bioinformatics. Unfortunately, the number of available structures is orders of magnitude lower than the training data sizes commonly used in…

Biomolecules · Quantitative Biology 2022-06-01 Pedro Hermosilla , Timo Ropinski

This paper introduces {HINER}, a novel neural representation for compressing HSI and ensuring high-quality downstream tasks on compressed HSI. HINER fully exploits inter-spectral correlations by explicitly encoding of spectral wavelengths…

Image and Video Processing · Electrical Eng. & Systems 2024-08-01 Junqi Shi , Mingyi Jiang , Ming Lu , Tong Chen , Xun Cao , Zhan Ma

Computational elucidation of membrane protein (MP) structures is challenging partially due to lack of sufficient solved structures for homology modeling. Here we describe a high-throughput deep transfer learning method that first predicts…

Biomolecules · Quantitative Biology 2017-08-29 Sheng Wang , Zhen Li , Yizhou Yu , Jinbo Xu

Polymers are high-molecular-weight compounds constructed by the covalent bonding of numerous identical or similar monomers so that their 3D structures are complex yet exhibit unignorable regularity. Typically, the properties of a polymer,…

Machine Learning · Computer Science 2024-07-29 Fanmeng Wang , Wentao Guo , Minjie Cheng , Shen Yuan , Hongteng Xu , Zhifeng Gao

Prior works on speech emotion recognition utilize various unsupervised learning approaches to deal with low-resource samples. However, these methods pay less attention to modeling the long-term dynamic dependency, which is important for…

Audio and Speech Processing · Electrical Eng. & Systems 2019-10-31 Zheng Lian , Jianhua Tao , Bin Liu , Jian Huang

This paper proposes inverse feature learning as a novel supervised feature learning technique that learns a set of high-level features for classification based on an error representation approach. The key contribution of this method is to…

Machine Learning · Computer Science 2020-03-10 Behzad Ghazanfari , Fatemeh Afghah , MohammadTaghi Hajiaghayi

We present HARP, a novel method for learning low dimensional embeddings of a graph's nodes which preserves higher-order structural features. Our proposed method achieves this by compressing the input graph prior to embedding it, effectively…

Social and Information Networks · Computer Science 2017-11-17 Haochen Chen , Bryan Perozzi , Yifan Hu , Steven Skiena

The Prognostics and Health Management Data Challenge (PHM) 2016 tracks the health state of components of a semiconductor wafer polishing process. The ultimate goal is to develop an ability to predict the measurement on the wafer surface…

Artificial Intelligence · Computer Science 2025-03-04 Kart-Leong Lim , Rahul Dutta

Proteins are fundamental components of biological systems and can be represented through various modalities, including sequences, structures, and textual descriptions. Despite the advances in deep learning and scientific large language…

Machine Learning · Computer Science 2024-07-15 Zhiyuan Chen , Tianhao Chen , Chenggang Xie , Yang Xue , Xiaonan Zhang , Jingbo Zhou , Xiaomin Fang

Existing methods for learning urban space representations from Point-of-Interest (POI) data face several limitations, including issues with geographical delineation, inadequate spatial information modelling, underutilisation of POI semantic…

Artificial Intelligence · Computer Science 2024-11-12 Xinglei Wang , Tao Cheng , Stephen Law , Zichao Zeng , Lu Yin , Junyuan Liu

Meta-learning hyperparameter optimization (HPO) algorithms from prior experiments is a promising approach to improve optimization efficiency over objective functions from a similar distribution. However, existing methods are restricted to…

Both high-level and high-resolution feature representations are of great importance in various visual understanding tasks. To acquire high-resolution feature maps with high-level semantic information, one common strategy is to adopt dilated…

Computer Vision and Pattern Recognition · Computer Science 2020-12-21 Jianbo Liu , Sijie Ren , Yuanjie Zheng , Xiaogang Wang , Hongsheng Li

Recent years have seen substantial advances in the development of biofunctional materials using synthetic polymers. The growing problem of elusive sequence-functionality relations for most biomaterials has driven researchers to seek more…

Quantitative Methods · Quantitative Biology 2022-07-06 Yun Zhou , Boying Gong , Tao Jiang , Ting Xu , Haiyan Huang

Protein representation learning methods have shown great potential to yield useful representation for many downstream tasks, especially on protein classification. Moreover, a few recent studies have shown great promise in addressing…

Machine Learning · Computer Science 2023-04-11 Can Chen , Jingbo Zhou , Fan Wang , Xue Liu , Dejing Dou

We propose a Fourier-based learning algorithm for highly nonlinear multiclass classification. The algorithm is based on a smoothing technique to calculate the probability distribution of all classes. To obtain the probability distribution,…

Machine Learning · Computer Science 2022-11-17 Soheil Mehrabkhani

In network representation learning we learn how to represent heterogeneous information networks in a low-dimensional space so as to facilitate effective search, classification, and prediction solutions. Previous network representation…

Artificial Intelligence · Computer Science 2021-05-19 Yang Fang , Xiang Zhao , Yifan Chen , Weidong Xiao , Maarten de Rijke