GREYC, Normandie Univ., UNICAEN, CNRS - UMR 6072, 14000, Caen, France.
Published: January 2023
AI Article Synopsis
Article Abstract
In this work, we propose to analyze the potential of a new type of pharmacophoric descriptors coupled to a novel feature transformation technique, called Weight-Matrix Learning (WML, based on a feed-forward neural network). The application concerns virtual screening on a tyrosine kinase named BCR-ABL. First, the compounds were described using three different families of descriptors: our new pharmacophoric descriptors, and two circular fingerprints, ECFP4 and FCFP4. Afterwards, each of these original molecular representations were transformed using either an unsupervised WML method or a supervised one. Finally, using these transformed representations, K-Means clustering algorithm was applied to automatically partition the molecules. Combining our pharmacophoric descriptors with supervised Weight-Matrix Learning (SWML ) leads to clearly superior results in terms of several quality measures.
Spiking neural networks play an important role in brainlike neuromorphic computations and in studying working mechanisms of neural circuits. One drawback of training a large-scale spiking neural network is that updating all weights is quite expensive. Furthermore, after training, all information related to the computational task is hidden into the weight matrix, prohibiting us from a transparent understanding of circuit mechanisms.
Animals are born with extensive innate behavioral capabilities, which arise from neural circuits encoded in the genome. However, the information capacity of the genome is orders of magnitude smaller than that needed to specify the connectivity of an arbitrary brain circuit, indicating that the rules encoding circuit formation must fit through a "genomic bottleneck" as they pass from one generation to the next. Here, we formulate the problem of innate behavioral capacity in the context of artificial neural networks in terms of lossy compression of the weight matrix.
Enhancing virtual screening enrichment has become an urgent problem in computational chemistry, driven by increasingly large databases of commercially available compounds, without a commensurate drop in in vitro screening costs. Docking these large databases is possible with cloud-scale computing. However, rapid docking necessitates compromises in scoring, often leading to poor enrichment and an abundance of false positives in docking results.
This study examines people's habituation to COVID-19-related information over almost three years. Using publicly available data from 47 Japanese prefectures, I analyse how human mobility responded to COVID-19-related information, such as the number of COVID-19-infected cases, the declaration of a state of emergency (DSE), and several doses of vaccine using an interactive effects model, which is a type of panel data regression. The results show that Japanese citizens were generally fearful and cautious during the first wave of the unknown infection.
Introduction: Data clustering is an important field of machine learning that has applicability in wide areas, like, business analysis, manufacturing, energy, healthcare, traveling, and logistics. A variety of clustering applications have already been developed. Data clustering approaches based on self-organizing map (SOM) generally use the map dimensions (of the grid) ranging from 2 × 2 to 8 × 8 (4-64 neurons [microclusters]) without any explicit reason for using the particular dimension, and therefore optimized results are not obtained.
