Related papers: Unsupervised feature recognition in single molecul…

Using first-principles calculations based on density functional theory combined with the non-equilibrium Green's function approach, the transport behaviors of a single-molecule junction formed by benzenedithiol connected to gold electrodes…

In order to make accurate predictions of material properties, current machine-learning approaches generally require large amounts of data, which are often not available in practice. In this work, an all-round framework is presented which…

This paper shows how an uncertainty-aware, deep neural network can be trained to detect, recognise and localise objects in 2D RGB images, in applications lacking annotated train-ng datasets. We propose a self-supervising teacher-student…

Superconductivity has been the focus of enormous research effort since its discovery more than a century ago. Yet, some features of this unique phenomenon remain poorly understood; prime among these is the connection between…

Unsupervised neural network learning extracts hidden features from unlabeled training data. This is used as a pretraining step for further supervised learning in deep networks. Hence, understanding unsupervised learning is of fundamental…

Supervised manifold learning methods learn data representations by preserving the geometric structure of data while enhancing the separation between data samples from different classes. In this work, we propose a theoretical study of…

Estimating the parameters of a model describing a set of observations using a neural network is in general solved in a supervised way. In cases when we do not have access to the model's true parameters this approach can not be applied.…

Molecular property calculations are the bedrock of chemical physics. High-fidelity \textit{ab initio} modeling techniques for computing the molecular properties can be prohibitively expensive, and motivate the development of…

Neural networks for multi-domain learning empowers an effective combination of information from different domains by sharing and co-learning the parameters. In visual tracking, the emerging features in shared layers of a multi-domain…

To this date the safety assessment of materials, used for example in the nuclear power sector, commonly relies on a fracture mechanical analysis utilizing macroscopic concepts, where a global load quantity K or J is compared to the…

Understanding the intertwined contributions of amino acid sequence and spatial structure is essential to explain protein behaviour. Here, we introduce INFUSSE (Integrated Network Framework Unifying Structure and Sequence Embeddings), a deep…

Unsupervised machine learning offers significant opportunities for extracting knowledge from unlabeled data sets and for achieving maximum machine learning performance. This paper demonstrates how to construct, use, and evaluate a high…

The success of supervised learning requires large-scale ground truth labels which are very expensive, time-consuming, or may need special skills to annotate. To address this issue, many self- or un-supervised methods are developed. Unlike…

The main requisite for fine-grained recognition task is to focus on subtle discriminative details that make the subordinate classes different from each other. We note that existing methods implicitly address this requirement and leave it to…

Facial feature tracking is essential in imaging ballistocardiography for accurate heart rate estimation and enables motor degradation quantification in Parkinson's disease through skin feature tracking. While deep convolutional neural…

Neural networks pose a privacy risk due to their propensity to memorise and leak training data. We show that unique features occurring only once in training data are memorised by discriminative multi-layer perceptrons and convolutional…

Unsupervised learning from visual data is one of the most difficult challenges in computer vision, being a fundamental task for understanding how visual recognition works. From a practical point of view, learning from unsupervised visual…

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…

Although unsupervised feature learning has demonstrated its advantages to reducing the workload of data labeling and network design in many fields, existing unsupervised 3D learning methods still cannot offer a generic network for various…

Machine learning approaches have become popular for molecular modeling tasks, including molecular force fields and properties prediction. Traditional supervised learning methods suffer from scarcity of labeled data for particular tasks,…