相关论文: UNATE: UNsupervised ATomic Embedding for crystal s…

In recent years, deep discriminative models have achieved extraordinary performance on supervised learning tasks, significantly outperforming their generative counterparts. However, their success relies on the presence of a large amount of…

Although having achieved great success in medical image segmentation, deep learning-based approaches usually require large amounts of well-annotated data, which can be extremely expensive in the field of medical image analysis. Unlabeled…

Unsupervised ensemble learning emerged to address the challenge of combining multiple learners' predictions without access to ground truth labels or additional data. This paradigm is crucial in scenarios where evaluating individual…

Pre-training a recognition model with contrastive learning on a large dataset of unlabeled data has shown great potential to boost the performance of a downstream task, e.g., image classification. However, in domains such as medical…

Costly, noisy, and over-specialized, labels are to be set aside in favor of unsupervised learning if we hope to learn cheap, reliable, and transferable models. To that end, spectral embedding, self-supervised learning, or generative…

Universal machine-learning interatomic potentials (uMLIPs) have become powerful tools for accelerating computational materials discovery by replacing expensive first-principles calculations in crystal structure prediction (CSP). However,…

Accurate simulations of atomistic systems from first principles are limited by computational cost. In high-throughput settings, machine learning can reduce these costs significantly by accurately interpolating between reference…

Identifying crystal defects is vital for unraveling the origins of many physical phenomena. Traditionally used order parameters are system-dependent and can be computationally expensive to calculate for long molecular dynamics simulations.…

Network embedding leverages the node proximity manifested to learn a low-dimensional node vector representation for each node in the network. The learned embeddings could advance various learning tasks such as node classification, network…

Crystal graph neural networks are widely applicable in modeling experimentally synthesized compounds and hypothetical materials with unknown synthesizability. In contrast, structure-agnostic predictive algorithms allow exploring previously…

Active learning aims to select optimal samples for labeling, minimizing annotation costs. This paper introduces a unified representation learning framework tailored for active learning with task awareness. It integrates diverse sources,…

The discovery of new materials is often constrained by the need for large labelled datasets or expensive simulations. In this study, we explore the use of Disentangling Autoencoders (DAEs) to learn compact and interpretable representations…

Predicting physical properties of materials from their crystal structures is a fundamental problem in materials science. In peripheral areas such as the prediction of molecular properties, fully connected attention networks have been shown…

Unsupervised domain adaptive object detection aims to adapt detectors from a labelled source domain to an unlabelled target domain. Most existing works take a two-stage strategy that first generates region proposals and then detects objects…

Unsupervised pre-training was a critical technique for training deep neural networks years ago. With sufficient labeled data and modern training techniques, it is possible to train very deep neural networks from scratch in a purely…

To address semi-supervised learning from both labeled and unlabeled data, we present a novel meta-learning scheme. We particularly consider that labeled and unlabeled data share disjoint ground truth label sets, which can be seen tasks like…

Accurate prediction of material properties facilitates the discovery of novel materials with tailored functionalities. Deep learning models have recently shown superior accuracy and flexibility in capturing structure-property relationships.…

In causal inference, whether through randomized controlled trials or observational studies, access to both treated and control units is essential for estimating the effect of a treatment on an outcome of interest. When treatment assignment…

Current 3D semi-supervised segmentation methods face significant challenges such as limited consideration of contextual information and the inability to generate reliable pseudo-labels for effective unsupervised data use. To address these…

Unsupervised Deep Distance Metric Learning (UDML) aims to learn sample similarities in the embedding space from an unlabeled dataset. Traditional UDML methods usually use the triplet loss or pairwise loss which requires the mining of…