scholarly journals Phase diagram study of a two-dimensional frustrated antiferromagnet via unsupervised machine learning

2021 ◽  
Vol 103 (13) ◽  
Author(s):  
S. Acevedo ◽  
M. Arlego ◽  
C. A. Lamas
Keyword(s):  
Machine Learning ◽  
Phase Diagram ◽  
Two Dimensional ◽  
Unsupervised Machine Learning ◽  
Phase Diagram Study

scholarly journals Recreation of the periodic table with an unsupervised machine learning algorithm

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Minoru Kusaba ◽  
Chang Liu ◽  
Yukinori Koyama ◽  
Kiyoyuki Terakura ◽  
Ryo Yoshida
Keyword(s):  
Machine Learning ◽  
Periodic Table ◽  
Data Science ◽  
Learning Algorithm ◽  
Chemical Properties ◽  
Human Cognition ◽  
Machine Learning Algorithm ◽  
Two Dimensional ◽  
Generative Topographic Mapping ◽  
Unsupervised Machine Learning

AbstractIn 1869, the first draft of the periodic table was published by Russian chemist Dmitri Mendeleev. In terms of data science, his achievement can be viewed as a successful example of feature embedding based on human cognition: chemical properties of all known elements at that time were compressed onto the two-dimensional grid system for a tabular display. In this study, we seek to answer the question of whether machine learning can reproduce or recreate the periodic table by using observed physicochemical properties of the elements. To achieve this goal, we developed a periodic table generator (PTG). The PTG is an unsupervised machine learning algorithm based on the generative topographic mapping, which can automate the translation of high-dimensional data into a tabular form with varying layouts on-demand. The PTG autonomously produced various arrangements of chemical symbols, which organized a two-dimensional array such as Mendeleev’s periodic table or three-dimensional spiral table according to the underlying periodicity in the given data. We further showed what the PTG learned from the element data and how the element features, such as melting point and electronegativity, are compressed to the lower-dimensional latent spaces.

Mol2vec: Unsupervised Machine Learning Approach with Chemical Intuition

2017 ◽  
Author(s):  
Sabrina Jaeger ◽  
Simone Fulle ◽  
Samo Turk
Keyword(s):  
Machine Learning ◽  
Language Processing ◽  
Supervised Machine Learning ◽  
Learning Approach ◽  
Learning Approaches ◽  
Unsupervised Machine Learning ◽  
Feature Representations ◽  
Machine Learning Approach ◽  
The Individual ◽  
Vector Representations

Inspired by natural language processing techniques we here introduce Mol2vec which is an unsupervised machine learning approach to learn vector representations of molecular substructures. Similarly, to the Word2vec models where vectors of closely related words are in close proximity in the vector space, Mol2vec learns vector representations of molecular substructures that are pointing in similar directions for chemically related substructures. Compounds can finally be encoded as vectors by summing up vectors of the individual substructures and, for instance, feed into supervised machine learning approaches to predict compound properties. The underlying substructure vector embeddings are obtained by training an unsupervised machine learning approach on a so-called corpus of compounds that consists of all available chemical matter. The resulting Mol2vec model is pre-trained once, yields dense vector representations and overcomes drawbacks of common compound feature representations such as sparseness and bit collisions. The prediction capabilities are demonstrated on several compound property and bioactivity data sets and compared with results obtained for Morgan fingerprints as reference compound representation. Mol2vec can be easily combined with ProtVec, which employs the same Word2vec concept on protein sequences, resulting in a proteochemometric approach that is alignment independent and can be thus also easily used for proteins with low sequence similarities.

Analysis of the Bath Motion in the MM-SQC Dynamics Using Unsupervised Machine Learning Dimensionality Reduction Approaches: Principal Component Analysis

2020 ◽  
Author(s):  
Jiawei Peng ◽  
Yu Xie ◽  
Deping Hu ◽  
Zhenggang Lan
Keyword(s):  
Machine Learning ◽  
Principal Component Analysis ◽  
Collective Motion ◽  
Principal Component ◽  
Component Analysis ◽  
Nonadiabatic Dynamics ◽  
Trajectory Data ◽  
Unsupervised Machine Learning ◽  
Physical Knowledge ◽  
Vibronic Couplings

The system-plus-bath model is an important tool to understand nonadiabatic dynamics for large molecular systems. The understanding of the collective motion of a huge number of bath modes is essential to reveal their key roles in the overall dynamics. We apply the principal component analysis (PCA) to investigate the bath motion based on the massive data generated from the MM-SQC (symmetrical quasi-classical dynamics method based on the Meyer-Miller mapping Hamiltonian) nonadiabatic dynamics of the excited-state energy transfer dynamics of Frenkel-exciton model. The PCA method clearly clarifies that two types of bath modes, which either display the strong vibronic couplings or have the frequencies close to electronic transition, are very important to the nonadiabatic dynamics. These observations are fully consistent with the physical insights. This conclusion is obtained purely based on the PCA understanding of the trajectory data, without the large involvement of pre-defined physical knowledge. The results show that the PCA approach, one of the simplest unsupervised machine learning methods, is very powerful to analyze the complicated nonadiabatic dynamics in condensed phase involving many degrees of freedom.

scholarly journals Eye-blink artifact removal from single channel EEG with k-means and SSA

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Ajay Kumar Maddirala ◽  
Kalyana C Veluvolu
Keyword(s):  
Machine Learning ◽  
Single Channel ◽  
Learning Algorithm ◽  
Singular Spectrum Analysis ◽  
Machine Learning Algorithm ◽  
Eeg Signal ◽  
Eeg Signals ◽  
Unsupervised Machine Learning ◽  
Eye Blink ◽  
Blink Artifact

AbstractIn recent years, the usage of portable electroencephalogram (EEG) devices are becoming popular for both clinical and non-clinical applications. In order to provide more comfort to the subject and measure the EEG signals for several hours, these devices usually consists of fewer EEG channels or even with a single EEG channel. However, electrooculogram (EOG) signal, also known as eye-blink artifact, produced by involuntary movement of eyelids, always contaminate the EEG signals. Very few techniques are available to remove these artifacts from single channel EEG and most of these techniques modify the uncontaminated regions of the EEG signal. In this paper, we developed a new framework that combines unsupervised machine learning algorithm (k-means) and singular spectrum analysis (SSA) technique to remove eye blink artifact without modifying actual EEG signal. The novelty of the work lies in the extraction of the eye-blink artifact based on the time-domain features of the EEG signal and the unsupervised machine learning algorithm. The extracted eye-blink artifact is further processed by the SSA method and finally subtracted from the contaminated single channel EEG signal to obtain the corrected EEG signal. Results with synthetic and real EEG signals demonstrate the superiority of the proposed method over the existing methods. Moreover, the frequency based measures [the power spectrum ratio ($$\Gamma $$ Γ ) and the mean absolute error (MAE)] also show that the proposed method does not modify the uncontaminated regions of the EEG signal while removing the eye-blink artifact.

Evaluation of caridean ecological distribution in the Ubatuba region, southeastern Brazilian coast using unsupervised machine learning technique

2021 ◽  
Author(s):  
Alexandre Oliveira Marques ◽  
Aline Nonato Sousa ◽  
Veronica Pereira Bernardes ◽  
Camila Hipolito Bernardo ◽  
Danielle Monique Reis ◽  
...  
Keyword(s):  
Machine Learning ◽  
Brazilian Coast ◽  
Ecological Distribution ◽  
Machine Learning Technique ◽  
Unsupervised Machine Learning ◽  
Learning Technique
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