15 papers · ranked by Valyu relevance
Sarah E. Lindley, Yiyang Lu, Diwakar Shukla
Guide to Machine Learning for Small Molecule Design Authors: ['Sarah\nE. Lindley' 'Yiyang Lu' 'Diwakar Shukla'] Initially part of the field of artificial intelligence, machine learning (ML) has become a booming research area since branching out into its own field in the 1990s. After three decades of refinement, ML…
Mert Bal, M. Fatih Amasyali, Hayri Sever, Guven Kose + 1 more
The importance of the decision support systems is increasingly supporting the decision making process in cases of uncertainty and the lack of information and they are widely used in various fields like engineering, finance, medicine, and so forth, Medical decision support systems help the healthcare personnel to select…
Deepti Rani, Nasib Singh Gill, Preeti Gulia, Jyotir Moy Chatterjee
Internet of Things (IoT) is the fastest growing technology that has applications in various domains such as healthcare, transportation. It interconnects trillions of smart devices through the Internet. A secure network is the basic necessity of the Internet of Things. Due to the increasing rate of interconnected and…
Jisu Kim, De-Shuang Huang, Kyungsook Han
Background Supervised learning and many stochastic methods for predicting protein-protein interactions require both negative and positive interactions in the training data set. Unlike positive interactions, negative interactions cannot be readily obtained from interaction data, so these must be generated. In…
Jiming Liu, Dongjin Xu
Lithology is a key parameter in reservoir fine description and evaluation. It is difficult to directly identify reservoir lithology using a single logging curve or conventional cross-plot method due to the mud-gravel mixing in complex reservoirs. The accurate identification of conglomerate reservoir lithology has…
Riccardo De Bin, Vegard Grødem Stikbakke
In this paper we propose a boosting algorithm to extend the applicability of a first hitting time model to high-dimensional frameworks. Based on an underlying stochastic process, first hitting time models do not require the proportional hazards assumption, hardly verifiable in the high-dimensional context, and…
Ebenezer Owusu, Prince Boakye-Sekyerehene, Justice Kwame Appati, Julius Yaw Ludu
'Julius Yaw Ludu'] Heart diseases are a leading cause of death worldwide, and they have sparked a lot of interest in the scientific community. Because of the high number of impulsive deaths associated with it, early detection is critical. This study proposes a boosting Support Vector Machine (SVM) technique as the…
Bibhuprasad Sahu, Amrutanshu Panigrahi, Abhilash Pati, Manmath Nath Das + 4 more
'Manmath Nath Das' 'Prince Jain' 'Ghanashyam Sahoo' 'Haipeng Liu' 'Mohammad Rahimi-Gorji'] Objective: The cancer death rate has accelerated at an alarming rate, making accurate diagnosis at the primary stages crucial to enhance prognosis. This has deepened the issue of cancer mortality, which is already at an…
Itamar Borges Jr, Júlio César Duarte, Romulo Dias da Rocha
We decomposed density functional theory charge densities of 53 nitroaromatic molecules into atom-centered electric multipoles using the distributed multipole analysis that provides a detailed picture of the molecular electronic structure. Three electric multipoles, ∑▒〖Q_0 (NO_2)〗 (the charge of the nitro groups)…
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Solubility is critical in drug discovery and development, as it significantly influences a medication's bioavailability and therapeutic efficacy. Understanding solubility at the early stages of drug discovery is essential for minimizing resource consumption and enhancing the likelihood of clinical success via…
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Hydration free energy (HFE) of molecules is a fundamental property having impor- tance throughout chemistry and biology. Calculation of the HFE can be challenging and expensive with classical molecular dynamics simulation-based approaches. Ma- chine learning (ML) models are increasingly being used to predict HFE.…
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Accurate prediction of redox potentials of iron (Fe) complexes, in tandem with uncertainty quantification, is essential to advance technologies related to electro-deposition and energy storage by enabling reliable modeling, guiding experimental design, and improving the efficiency of material discovery. Since…
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Background: Janus Kinase 2 (JAK2) is a key kinase in cellular signal transduction. Its abnormal activation is closely related to various myeloproliferative neoplasms and inflammatory diseases. Developing selective JAK2 inhibitors is an important direction in drug discovery. Accurate prediction of compound inhibitory…
Muhammad Hanzla, Abdul Rehman Shinwari
Machine Learning (ML) can be defined as a class of Artificial Intelligence for automated data analysis, which is capable of detecting patterns in data. The extracted patterns can be used to predict un-known data or to assist in decision-making processes under uncertainty. Recent advances in experimental and…
Feng Feng, Zhenru Chen, Jianyuan Ni, Yuanxun Zhang + 3 more
Drinking water is essential to public health and socioeconomic growth. Therefore, assessing and ensuring drinking water supply is a critical task in modern society. Conventional approaches to analyzing and controlling drinking water quality are labor-intensive and costly with a low throughput. Machine learning (ML) is…