11 papers · ranked by Valyu relevance
Arpit Merchant, Ananth Mahadevan, Michael Mathioudakis, Adam Lipowski
'Adam Lipowski'] The task of node classification concerns a network where nodes are associated with labels, but labels are known only for some of the nodes. The task consists of inferring the unknown labels given the known node labels, the structure of the network, and other known node attributes. Common node…
Kaushalya Madhawa, Tsuyoshi Murata
Current breakthroughs in the field of machine learning are fueled by the deployment of deep neural network models. Deep neural networks models are notorious for their dependence on large amounts of labeled data for training them. Active learning is being used as a solution to train classification models with less…
Zhenwen Wang, Fengjing Yin, Wentang Tan, Weidong Xiao
In the real world, a large amount of data can be described by networks using relations between data. The data described by networks can be called networked data. Classification is one of the main tasks in analyzing networked data. Most of the previous methods find the class of the unlabeled node using the classes of…
Yiwen Wang, Min Yao, Jianhua Yang
The classification of different cancer types owns great significance in the medical field. However, the great majority of existing cancer classification methods are clinical-based and have relatively weak diagnostic ability. With the rapid development of gene expression technology, it is able to classify different…
Liuhai Wang, Xin Du, Bo Jiang, Weifeng Pan + 3 more
'Dongsheng Liu' 'Amelia Carolina Sparavigna'] Software maintenance is indispensable in the software development process. Developers need to spend a lot of time and energy to understand the software when maintaining the software, which increases the difficulty of software maintenance. It is a feasible method to…
Yihan Deng, Kerstin Denecke
The Swiss classification of surgical interventions (CHOP) has to be used in daily practice by physicians to classify clinical procedures. Its purpose is to encode the delivered healthcare services for the sake of quality assurance and billing. For encoding a procedure, a code of a maximal of 6-digits has to be selected…
Authors not listed
The identification of kinetically feasible reaction pathways that connect a reactant to its product, including numerous intermediates and transition states, is crucial for predicting chemical reactions and elucidating reaction mechanisms. However, as molecular systems become increasingly complex or larger, the number…
Authors not listed
Chemical reactions typically follow mechanistic templates and hence fall into a manageable number of clearly distinguishable classes that usually labeled by names of chemists who discovered or explored them. These ``named reactions'' form the core of reaction ontologies and are associated with specific synthetic…
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Diversity and properties of ring systems contained in small molecules are of high interest for applications such as drug discovery or material sciences. In the present work we extract, analyse and classify ring systems found in small molecule compounds of open access databases such as PubChem, ChEMBL, DrugCentral…
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Natural language processing with the help of large language models such as ChatGPT has become ubiquitous in many software applications and allows users to interact even with complex hardware or software in an intuitive way. The recent concepts of Self-Driving Labs and Material Acceleration Platforms stand to benefit…
Cailum Stienstra, Liam Hebert, Patrick Thomas, Alexander Haack + 2 more
Given that Infrared (IR) spectroscopy is a crucial tool in various chemical and forensic domains, improved in silico methods for predicting experimental spectra are needed due to the time and accuracy limitations of ab initio methods. We employ Graphormer, a graph neural network (GNN) transformer, to predict IR spectra…