AIMC Topic: Machine Learning

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Stereoelectronic effects in stabilizing protein-N-glycan interactions revealed by experiment and machine learning.

Nature chemistry
The energetics of protein-carbohydrate interactions, central to many life processes, cannot yet be manipulated predictably. This is mostly due to an incomplete quantitative understanding of the enthalpic and entropic basis of these interactions in aq...

GGL-Tox: Geometric Graph Learning for Toxicity Prediction.

Journal of chemical information and modeling
Toxicity analysis is a major challenge in drug design and discovery. Recently significant progress has been made through machine learning due to its accuracy, efficiency, and lower cost. US Toxicology in the 21st Century (Tox21) screened a large libr...

HOPES: An Integrative Digital Phenotyping Platform for Data Collection, Monitoring, and Machine Learning.

Journal of medical Internet research
The collection of data from a personal digital device to characterize current health conditions and behaviors that determine how an individual's health will evolve has been called digital phenotyping. In this paper, we describe the development of and...

Software Defect Prediction for Healthcare Big Data: An Empirical Evaluation of Machine Learning Techniques.

Journal of healthcare engineering
Software defect prediction (SDP) in the initial period of the software development life cycle (SDLC) remains a critical and important assignment. SDP is essentially studied during few last decades as it leads to assure the quality of software systems...

Towards a pragmatist dealing with algorithmic bias in medical machine learning.

Medicine, health care, and philosophy
Machine Learning (ML) is on the rise in medicine, promising improved diagnostic, therapeutic and prognostic clinical tools. While these technological innovations are bound to transform health care, they also bring new ethical concerns to the forefron...

Uncorrelated feature encoding for faster image style transfer.

Neural networks : the official journal of the International Neural Network Society
Recent image style transfer methods use a pre-trained convolutional neural network as their feature encoder. However, the pre-trained network is not optimal for image style transfer but rather for image classification. Furthermore, they require time-...

Relating molecular descriptors to frontier orbital energy levels, singlet and triplet excited states of fused tricyclics using machine learning.

Journal of molecular graphics & modelling
Fused tricyclic organic compounds are an important class of organic electronic materials. In designing molecules for organic electronics, knowing what chemical structure that be used to tune the molecular property is one of the keys that can help to ...

Handcrafted MRI radiomics and machine learning: Classification of indeterminate solid adrenal lesions.

Magnetic resonance imaging
PURPOSE: To assess a radiomic machine learning (ML) model in classifying solid adrenal lesions (ALs) without fat signal drop on chemical shift (CS) as benign or malignant.