相关论文: Direct deduction of chemical class from NMR spectr…

Machine learning methods have found many applications in Raman spectroscopy, especially for the identification of chemical species. However, almost all of these methods require non-trivial preprocessing such as baseline correction and/or…

A new musical instrument classification method using convolutional neural networks (CNNs) is presented in this paper. Unlike the traditional methods, we investigated a scheme for classifying musical instruments using the learned features…

The study of structure-spectrum relationships is essential for spectral interpretation, impacting structural elucidation and material design. Predicting spectra from molecular structures is challenging due to their complex relationships.…

Rapid determination of molecular structures can greatly accelerate workflows across many chemical disciplines. However, elucidating structure using only one-dimensional (1D) NMR spectra, the most readily accessible data, remains an…

Classifying large scale networks into several categories and distinguishing them according to their fine structures is of great importance with several applications in real life. However, most studies of complex networks focus on properties…

Nowadays the development of new functional materials/chemical compounds using machine learning (ML) techniques is a hot topic and includes several crucial steps, one of which is the choice of chemical structure representation. Classical…

We present a novel framework for chemical learning based on Competitive Dimerization Networks (CDNs) - systems in which multiple molecular species, e.g. proteins or DNA/RNA oligomers, reversibly bind to form dimers. We show that these…

Convolutional neural networks (CNNs) are widely used for image recognition and text analysis, and have been suggested for application on one-dimensional data as a way to reduce the need for pre-processing steps. Pre-processing is an…

Despite its fundamental importance and widespread use for assessing reaction success in organic chemistry, deducing chemical structures from nuclear magnetic resonance (NMR) measurements has remained largely manual and time consuming. To…

The paper proposes to employ deep convolutional neural networks (CNNs) to classify noncoding RNA (ncRNA) sequences. To this end, we first propose an efficient approach to convert the RNA sequences into images characterizing their…

Machine learning algorithms based on artificial neural networks have proven very useful for a variety of classification problems. Here we apply them to a well-known problem in crystallography, namely the classification of X-ray diffraction…

We preprocess the raw NMR spectrum and extract key characteristic features by using two different methodologies, called equidistant sampling and peak sampling for subsequent substructure pattern recognition; meanwhile may provide the…

Deep Learning has been shown to learn efficient representations for structured data such as image, text or audio. In this chapter, we present neural network architectures that are able to learn efficient representations of molecules and…

This paper presents a deep learning approach for the classification of Engineering (CAD) models using Convolutional Neural Networks (CNNs). Owing to the availability of large annotated datasets and also enough computational power in the…

This paper presents a method to identify substructures in NMR spectra of mixtures, specifically 2D spectra, using a bespoke image-based Convolutional Neural Network application. This is done using HSQC and HMBC spectra separately and in…

Chemical reactions occur in energy, environmental, biological, and many other natural systems, and the inference of the reaction networks is essential to understand and design the chemical processes in engineering and life sciences. Yet,…

Molecular circuits capable of autonomous learning could unlock novel applications in fields such as bioengineering and synthetic biology. To this end, existing chemical implementations of neural computing have mainly relied on emulating…

In recent years, the prediction of quantum mechanical observables with machine learning methods has become increasingly popular. Message-passing neural networks (MPNNs) solve this task by constructing atomic representations, from which the…

Background: Automatic extraction of chemical-disease relations (CDR) from unstructured text is of essential importance for disease treatment and drug development. Meanwhile, biomedical experts have built many highly-structured knowledge…

Recently, the combination of robust one-dimensional convolutional neural networks (1-D CNNs) and Raman spectroscopy has shown great promise in rapid identification of unknown substances with good accuracy. Using this technique, researchers…