scholarly journals Unsupervised machine learning for detection of phase transitions in off-lattice systems. I. Foundations

2018 ◽  
Vol 149 (19) ◽  
pp. 194109 ◽  
Author(s):  
R. B. Jadrich ◽  
B. A. Lindquist ◽  
T. M. Truskett
Keyword(s):  
Machine Learning ◽  
Phase Transitions ◽  
Lattice Systems ◽  
Unsupervised Machine Learning

scholarly journals Unsupervised machine learning for detection of phase transitions in off-lattice systems. II. Applications

2018 ◽  
Vol 149 (19) ◽  
pp. 194110 ◽  
Author(s):  
R. B. Jadrich ◽  
B. A. Lindquist ◽  
W. D. Piñeros ◽  
D. Banerjee ◽  
T. M. Truskett
Keyword(s):  
Machine Learning ◽  
Phase Transitions ◽  
Lattice Systems ◽  
Unsupervised Machine Learning

Phase Transitions in Machine Learning

2009 ◽  
Author(s):  
Lorenza Saitta ◽  
Attilio Giordana ◽  
Antoine Cornuejols
Keyword(s):  
Machine Learning ◽  
Phase Transitions

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.

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