AIMC Topic: Models, Theoretical

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QSAR modeling without descriptors using graph convolutional neural networks: the case of mutagenicity prediction.

Molecular diversity
Deep neural networks are effective in learning directly from low-level encoded data without the need of feature extraction. This paper shows how QSAR models can be constructed from 2D molecular graphs without computing chemical descriptors. Two graph...

Remaining Useful Life Prognostics of Bearings Based on a Novel Spatial Graph-Temporal Convolution Network.

Sensors (Basel, Switzerland)
As key equipment in modern industry, it is important to diagnose and predict the health status of bearings. Data-driven methods for remaining useful life (RUL) prognostics have achieved excellent performance in recent years compared to traditional me...

Machine learning enhances the performance of short and long-term mortality prediction model in non-ST-segment elevation myocardial infarction.

Scientific reports
Machine learning (ML) has been suggested to improve the performance of prediction models. Nevertheless, research on predicting the risk in patients with acute myocardial infarction (AMI) has been limited and showed inconsistency in the performance of...

Distributed optimal power flow.

PloS one
OBJECTIVE: The objectives of this paper are to 1) construct a new network model compatible with distributed computation, 2) construct the full optimal power flow (OPF) in a distributed fashion so that an effective, non-inferior solution can be found,...

Medical recommender systems based on continuous-valued logic and multi-criteria decision operators, using interpretable neural networks.

BMC medical informatics and decision making
BACKGROUND: Out of the pressure of Digital Transformation, the major industrial domains are using advanced and efficient digital technologies to implement processes that are applied on a daily basis. Unfortunately, this still does not happen in the s...

Applications of artificial intelligence to drug design and discovery in the big data era: a comprehensive review.

Molecular diversity
Artificial intelligence (AI) renders cutting-edge applications in diverse sectors of society. Due to substantial progress in high-performance computing, the development of superior algorithms, and the accumulation of huge biological and chemical data...

Prediction of caregiver quality of life in amyotrophic lateral sclerosis using explainable machine learning.

Scientific reports
Amyotrophic Lateral Sclerosis (ALS) is a rare neurodegenerative, fatal and currently incurable disease. People with ALS need support from informal caregivers due to the motor and cognitive decline caused by the disease. This study aims to identify ca...

Automated scoring of pre-REM sleep in mice with deep learning.

Scientific reports
Reliable automation of the labor-intensive manual task of scoring animal sleep can facilitate the analysis of long-term sleep studies. In recent years, deep-learning-based systems, which learn optimal features from the data, increased scoring accurac...

A convolutional neural network for estimating synaptic connectivity from spike trains.

Scientific reports
The recent increase in reliable, simultaneous high channel count extracellular recordings is exciting for physiologists and theoreticians because it offers the possibility of reconstructing the underlying neuronal circuits. We recently presented a me...

In silico prediction of drug-induced ototoxicity using machine learning and deep learning methods.

Chemical biology & drug design
Drug-induced ototoxicity has become a serious global problem, because of leading to deafness in hundreds of thousands of people every year. It always results from exposure to drugs or environmental chemicals that cause the impairment and degeneration...