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

Most of the achievements in artificial intelligence so far were accomplished by supervised learning which requires numerous annotated training data and thus costs innumerable manpower for labeling. Unsupervised learning is one of the…

Machine learning (ML) models have been widely successful in the prediction of material properties. However, large labeled datasets required for training accurate ML models are elusive and computationally expensive to generate. Recent…

Universal machine learning interatomic potentials (uMLIPs) are reshaping atomistic simulation as foundation models, delivering near \textit{ab initio} accuracy at a fraction of the cost. Yet the lack of reliable, general uncertainty…

We propose UnMixMatch, a semi-supervised learning framework which can learn effective representations from unconstrained unlabelled data in order to scale up performance. Most existing semi-supervised methods rely on the assumption that…

The success of large-scale pretraining in NLP and computer vision has catalyzed growing efforts to develop analogous foundation models for the physical sciences. However, pretraining strategies using atomistic data remain underexplored. To…

Unsupervised machine learning, and in particular data clustering, is a powerful approach for the analysis of datasets and identification of characteristic features occurring throughout a dataset. It is gaining popularity across scientific…

Automated analyses of the outcome of a simulation have been an important part of atomistic modeling since the early days, addressing the need of linking the behavior of individual atoms and the collective properties that are usually the…

The Denoising Autoencoder (DAE) enhances the flexibility of the data stream method in exploiting unlabeled samples. Nonetheless, the feasibility of DAE for data stream analytic deserves an in-depth study because it characterizes a fixed…

Atomic-level modeling performed at large scales enables the investigation of mesoscale materials properties with atom-by-atom resolution. The spatial complexity of such cross-scale simulations renders them unsuitable for simple human visual…

In response to the growing demand for 3D object detection in applications such as autonomous driving, robotics, and augmented reality, this work focuses on the evaluation of semi-supervised learning approaches for point cloud data. The…

We present a novel self-taught framework for unsupervised metric learning, which alternates between predicting class-equivalence relations between data through a moving average of an embedding model and learning the model with the predicted…

We propose an unsupervised learning methodology with descriptors based on Topological Data Analysis (TDA) concepts to describe the local structural properties of materials at the atomic scale. Based only on atomic positions and without a…

Computational modelling of materials using machine learning, ML, and historical data has become integral to materials research. The efficiency of computational modelling is strongly affected by the choice of the numerical representation for…

The success of deep neural networks often relies on a large amount of labeled examples, which can be difficult to obtain in many real scenarios. To address this challenge, unsupervised methods are strongly preferred for training neural…

Graph-based learning is a cornerstone for analyzing structured data, with node classification as a central task. However, in many real-world graphs, nodes lack informative feature vectors, leaving only neighborhood connectivity and class…

Auto-annotation by ensemble of models is an efficient method of learning on unlabeled data. Wrong or inaccurate annotations generated by the ensemble may lead to performance degradation of the trained model. To deal with this problem we…

Unsupervised attributed graph representation learning is challenging since both structural and feature information are required to be represented in the latent space. Existing methods concentrate on learning latent representation via…

We propose a novel approach to unsupervised learning by constructing a non-linear embedding of the data into a low-dimensional space followed by any conventional clustering algorithm. The embedding promotes clusterability of the data and is…

Materials property predictions have improved from advances in machine learning algorithms, delivering materials discoveries and novel insights through data-driven models of structure-property relationships. Nearly all available models rely…

The prediction of energetically stable crystal structures formed by a given chemical composition is a central problem in solid-state physics. In principle, the crystalline state of assembled atoms can be determined by optimizing the energy…