相关论文: Hash Collisions in Molecular Fingerprints: Effects…

Planetary-scale collisions are common during the last stages of formation of solid planets, including the Solar system terrestrial planets. The problem of growing planets has been divided into studying the gravitational interaction of…

Feature matching is an important technique to identify a single object in different images. It helps machines to construct recognition of a specific object from multiple perspectives. For years, feature matching has been commonly used in…

Bayesian probabilistic numerical methods are a set of tools providing posterior distributions on the output of numerical methods. The use of these methods is usually motivated by the fact that they can represent our uncertainty due to…

Molecular fingerprints, i.e. feature vectors describing atomistic neighborhood configurations, is an important abstraction and a key ingredient for data-driven modeling of potential energy surface and interatomic force. In this paper, we…

In recent years, machine learning has been proposed as a promising strategy to build accurate scoring functions for computational docking finalized to numerically empowered drug discovery. However, the latest studies have suggested that…

Molecular fingerprinting through absorption spectroscopy is a powerful analytical method. Wide spectral ranges are explored with Doppler-limited resolution. Fast data acquisition, accurate measurements of frequency, intensity, and line…

Fingerprint image quality affects heavily the performance of fingerprint recognition systems. This paper reviews existing approaches for fingerprint image quality computation. We also implement, test and compare a selection of them using…

Modeling a crystal as a periodic point set, we present a fingerprint consisting of density functions that facilitates the efficient search for new materials and material properties. We prove invariance under isometries, continuity, and…

Machine learning algorithms frequently require careful tuning of model hyperparameters, regularization terms, and optimization parameters. Unfortunately, this tuning is often a "black art" that requires expert experience, unwritten rules of…

The deployment of machine learning models in operational contexts represents a significant investment for any organisation. Consequently, the risk of these models being misappropriated by competitors needs to be addressed. In recent years,…

We propose a machine learning pipeline for forensic shoeprint pattern matching that improves on the accuracy and generalisability of existing methods. We extract 2D coordinates from shoeprint scans using edge detection and align the two…

We introduce a novel approach to improve unsupervised hashing. Specifically, we propose a very efficient embedding method: Gaussian Mixture Model embedding (Gemb). The proposed method, using Gaussian Mixture Model, embeds feature vector…

Predicting the physico-chemical properties of pure substances and mixtures is a central task in thermodynamics. Established prediction methods range from fully physics-based ab-initio calculations, which are only feasible for very simple…

We propose a method to exponentially speed up computation of various fingerprints, such as the ones used to compute similarity and rarity in massive data sets. Rather then maintaining the full stream of $b$ items of a universe $[u]$, such…

Fine-grained hashing has become a powerful solution for rapid and efficient image retrieval, particularly in scenarios requiring high discrimination between visually similar categories. To enable each hash bit to correspond to specific…

Motivation: Computational methods are essential to extract actionable information from raw sequencing data, and to thus fulfill the promise of next-generation sequencing technology. Unfortunately, computational tools developed to call…

The use of Gaussian processes (GPs) is supported by efficient sampling algorithms, a rich methodological literature, and strong theoretical grounding. However, due to their prohibitive computation and storage demands, the use of exact GPs…

The recent success of graph neural networks has significantly boosted molecular property prediction, advancing activities such as drug discovery. The existing deep neural network methods usually require large training dataset for each…

In this paper, our aim is to highlight Tactile Perceptual Aliasing as a problem when using deep neural networks and other discriminative models. Perceptual aliasing will arise wherever a physical variable extracted from tactile data is…

One major impediment to the wider use of deep learning for clinical decision making is the difficulty of assigning a level of confidence to model predictions. Currently, deep Bayesian neural networks and sparse Gaussian processes are the…