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

Digitalization leads to data transparency for production systems that we can benefit from with data-driven analysis methods like neural networks. For example, automated anomaly detection enables saving resources and optimizing the…

The accurate calculation of phonons and vibrational spectra remains a significant challenge, requiring highly precise evaluations of interatomic forces. Traditional methods based on the quantum description of the electronic structure, while…

Positive Unlabeled (PU) learning is widely used in many applications, where a binary classifier is trained on the datasets consisting of only positive and unlabeled samples. In this paper, we improve PU learning over state-of-the-art from…

Most prediction models for crystal properties employ a unimodal perspective, with graph-based representations, overlooking important non-local information that affects crystal properties. Some recent studies explore the impact of…

The need for learning from unlabeled data is increasing in contemporary machine learning. Methods for unsupervised feature ranking, which identify the most important features in such data are thus gaining attention, and so are their…

We present UNSEE: Unsupervised Non-Contrastive Sentence Embeddings, a novel approach that outperforms SimCSE in the Massive Text Embedding benchmark. Our exploration begins by addressing the challenge of representation collapse, a…

Extreme low-data fine-grained classification is common in expert domains where labeling is expensive, yet practitioners still need principled guidance for selecting pretrained encoders. We study emerald inclusion grading with a custom…

Machine learning interatomic potentials have revolutionized complex materials design by enabling rapid exploration of material configurational spaces via crystal structure prediction with ab initio accuracy. However, critical challenges…

Crystal structure forms the foundation for understanding the physical and chemical properties of materials. Generative models have emerged as a new paradigm in crystal structure prediction(CSP), however, accurately capturing key…

Semi-supervised learning faces significant challenges in realistic scenarios where labeled data is scarce and unlabeled data follows unknown, arbitrary distributions. We formalize this critical yet under-explored paradigm as Universal…

Collecting labeled data for many important tasks in chemoinformatics is time consuming and requires expensive experiments. In recent years, machine learning has been used to learn rich representations of molecules using large scale…

The advancement of deep learning has greatly improved supervised image classification. However, labeling data is costly, prompting research into unsupervised learning methods such as contrastive learning. In real-world scenarios, fully…

The task of node classification is to infer unknown node labels, given the labels for some of the nodes along with the network structure and other node attributes. Typically, approaches for this task assume homophily, whereby neighboring…

Ultrahigh lattice thermal conductivity materials hold great importance since they play a critical role in the thermal management of electronic and optical devices. Models using machine learning can search for materials with outstanding…

Active learning is a commonly used approach that reduces the labeling effort required to train deep neural networks. However, the effectiveness of current active learning methods is limited by their closed-world assumptions, which assume…

Embeddings are one of the fundamental building blocks for data analysis tasks. Embeddings are already essential tools for large language models and image analysis, and their use is being extended to many other research domains. The…

Network embedding is a highly effective method to learn low-dimensional node vector representations with original network structures being well preserved. However, existing network embedding algorithms are mostly developed for a single…

Unsupervised domain adaptation (UDA) adapts a model trained on one domain (called source) to a novel domain (called target) using only unlabeled data. Due to its high annotation cost, researchers have developed many UDA methods for semantic…

Structure optimization, which yields the relaxed structure (minimum-energy state), is essential for reliable materials property calculations, yet traditional ab initio approaches such as density-functional theory (DFT) are computationally…

Universal machine learning interatomic potentials have emerged as efficient tools for materials simulation, yet their reliability for elastic property prediction remains unclear. Here, we present a systematic benchmark of four uMLIPs --…