scholarly journals Incremental Discriminant Analysis in Tensor Space

2015 ◽  
Vol 2015 ◽  
pp. 1-10
Author(s):  
Liu Chang ◽  
Zhao Weidong ◽  
Yan Tao ◽  
Pu Qiang ◽  
Du Xiaodan
Keyword(s):  
Machine Learning ◽  
Discriminant Analysis ◽  
Incremental Learning ◽  
Computational Cost ◽  
Space Complexity ◽  
Tensor Representation ◽  
Facial Image ◽  
Image Detection ◽  
Tensor Space ◽  
Time And Space Complexity

To study incremental machine learning in tensor space, this paper proposes incremental tensor discriminant analysis. The algorithm employs tensor representation to carry on discriminant analysis and combine incremental learning to alleviate the computational cost. This paper proves that the algorithm can be unified into the graph framework theoretically and analyzes the time and space complexity in detail. The experiments on facial image detection have shown that the algorithm not only achieves sound performance compared with other algorithms, but also reduces the computational issues apparently.

Incremental Tensor Discriminant Analysis for Image Detection

2013 ◽  
Vol 710 ◽  
pp. 579-583
Author(s):  
Tao Yan ◽  
Chang Liu ◽  
Wei Dong Zhao
Keyword(s):  
Discriminant Analysis ◽  
Incremental Learning ◽  
Computational Cost ◽  
Classification Performance ◽  
Tensor Representation ◽  
Facial Image ◽  
Image Detection ◽  
Structure Information ◽  
On Line ◽  
On Line Learning

In order to settle incremental learning and preserve the space information of images, this paper proposes an incremental tensor discriminant analysis for facial image detection. The proposed algorithm employs tensor representation to preserve the structure information and introduces the incremental learning to solve the on-line learning for new added samples. The experiments have shown that our method achieves better classification performance and reduces the computational cost effectively compared with other algorithms.

Nanosecond Photodynamics Simulations of a Cis-Trans Isomerization Are Enabled by Machine Learning

2020 ◽  
Author(s):  
Jingbai Li ◽  
Patrick Reiser ◽  
André Eberhard ◽  
Pascal Friederich ◽  
Steven Lopez
Keyword(s):  
Machine Learning ◽  
Neural Networks ◽  
Excited State ◽  
Adaptive Sampling ◽  
Computational Cost ◽  
Ground Truth ◽  
Absolute Error ◽  
Photochemical Reactions ◽  
Computational Techniques ◽  
Full Potential

<p>Photochemical reactions are being increasingly used to construct complex molecular architectures with mild and straightforward reaction conditions. Computational techniques are increasingly important to understand the reactivities and chemoselectivities of photochemical isomerization reactions because they offer molecular bonding information along the excited-state(s) of photodynamics. These photodynamics simulations are resource-intensive and are typically limited to 1–10 picoseconds and 1,000 trajectories due to high computational cost. Most organic photochemical reactions have excited-state lifetimes exceeding 1 picosecond, which places them outside possible computational studies. Westermeyr <i>et al.</i> demonstrated that a machine learning approach could significantly lengthen photodynamics simulation times for a model system, methylenimmonium cation (CH<sub>2</sub>NH<sub>2</sub><sup>+</sup>).</p><p>We have developed a Python-based code, Python Rapid Artificial Intelligence <i>Ab Initio</i> Molecular Dynamics (PyRAI<sup>2</sup>MD), to accomplish the unprecedented 10 ns <i>cis-trans</i> photodynamics of <i>trans</i>-hexafluoro-2-butene (CF<sub>3</sub>–CH=CH–CF<sub>3</sub>) in 3.5 days. The same simulation would take approximately 58 years with ground-truth multiconfigurational dynamics. We proposed an innovative scheme combining Wigner sampling, geometrical interpolations, and short-time quantum chemical trajectories to effectively sample the initial data, facilitating the adaptive sampling to generate an informative and data-efficient training set with 6,232 data points. Our neural networks achieved chemical accuracy (mean absolute error of 0.032 eV). Our 4,814 trajectories reproduced the S<sub>1</sub> half-life (60.5 fs), the photochemical product ratio (<i>trans</i>: <i>cis</i> = 2.3: 1), and autonomously discovered a pathway towards a carbene. The neural networks have also shown the capability of generalizing the full potential energy surface with chemically incomplete data (<i>trans</i> → <i>cis</i> but not <i>cis</i> → <i>trans</i> pathways) that may offer future automated photochemical reaction discoveries.</p>

BAND NN: A Deep Learning Framework For Energy Prediction and Geometry Optimization of Organic Small Molecules

2019 ◽  
Author(s):  
Siddhartha Laghuvarapu ◽  
Yashaswi Pathak ◽  
U. Deva Priyakumar
Keyword(s):  
Machine Learning ◽  
Density Functional ◽  
Computational Cost ◽  
Geometry Optimization ◽  
Dft Methods ◽  
Energy Prediction ◽  
Machine Learning Model ◽  
Equilibrium Structures ◽  
High Level ◽  
Non Equilibrium

Recent advances in artificial intelligence along with development of large datasets of energies calculated using quantum mechanical (QM)/density functional theory (DFT) methods have enabled prediction of accurate molecular energies at reasonably low computational cost. However, machine learning models that have been reported so far requires the atomic positions obtained from geometry optimizations using high level QM/DFT methods as input in order to predict the energies, and do not allow for geometry optimization. In this paper, a transferable and molecule-size independent machine learning model (BAND NN) based on a chemically intuitive representation inspired by molecular mechanics force fields is presented. The model predicts the atomization energies of equilibrium and non-equilibrium structures as sum of energy contributions from bonds (B), angles (A), nonbonds (N) and dihedrals (D) at remarkable accuracy. The robustness of the proposed model is further validated by calculations that span over the conformational, configurational and reaction space. The transferability of this model on systems larger than the ones in the dataset is demonstrated by performing calculations on select large molecules. Importantly, employing the BAND NN model, it is possible to perform geometry optimizations starting from non-equilibrium structures along with predicting their energies.

Inappropriate thermal image detection system using machine learning

2020 ◽  
Vol 14 (2) ◽  
pp. 102-111
Author(s):  
S. W. Kwon ◽  
I. S. Song ◽  
S. W. Lee ◽  
J. S. Lee ◽  
J. H. Kim ◽  
...  
Keyword(s):  
Machine Learning ◽  
Detection System ◽  
Thermal Image ◽  
Image Detection

scholarly journals Multirate Processing with Selective Subbands and Machine Learning for Efficient Arrhythmia Classification

Sensors ◽  
2021 ◽  
Vol 21 (4) ◽  
pp. 1511
Author(s):  
Saeed Mian Qaisar ◽  
Alaeddine Mihoub ◽  
Moez Krichen ◽  
Humaira Nisar
Keyword(s):  
Machine Learning ◽  
Signal Reconstruction ◽  
Computational Cost ◽  
Machine Learning Techniques ◽  
Features Selection ◽  
Frequency Content ◽  
Fixed Rate ◽  
Ecg Signals ◽  
Learning Techniques ◽  
Multirate Processing

The usage of wearable gadgets is growing in the cloud-based health monitoring systems. The signal compression, computational and power efficiencies play an imperative part in this scenario. In this context, we propose an efficient method for the diagnosis of cardiovascular diseases based on electrocardiogram (ECG) signals. The method combines multirate processing, wavelet decomposition and frequency content-based subband coefficient selection and machine learning techniques. Multirate processing and features selection is used to reduce the amount of information processed thus reducing the computational complexity of the proposed system relative to the equivalent fixed-rate solutions. Frequency content-dependent subband coefficient selection enhances the compression gain and reduces the transmission activity and computational cost of the post cloud-based classification. We have used MIT-BIH dataset for our experiments. To avoid overfitting and biasness, the performance of considered classifiers is studied by using five-fold cross validation (5CV) and a novel proposed partial blind protocol. The designed method achieves more than 12-fold computational gain while assuring an appropriate signal reconstruction. The compression gain is 13 times compared to fixed-rate counterparts and the highest classification accuracies are 97.06% and 92.08% for the 5CV and partial blind cases, respectively. Results suggest the feasibility of detecting cardiac arrhythmias using the proposed approach.

An Automated Machine Learning-Genetic Algorithm Framework With Active Learning for Design Optimization

2021 ◽  
Vol 143 (8) ◽  
Author(s):  
Opeoluwa Owoyele ◽  
Pinaki Pal ◽  
Alvaro Vidal Torreira
Keyword(s):  
Machine Learning ◽  
Active Learning ◽  
Design Optimization ◽  
Fuel Injection ◽  
A Priori ◽  
Computational Cost ◽  
Learning Approach ◽  
Data Generation ◽  
Compression Ignition Engine ◽  
Hyperparameter Selection

AbstractThe use of machine learning (ML)-based surrogate models is a promising technique to significantly accelerate simulation-driven design optimization of internal combustion (IC) engines, due to the high computational cost of running computational fluid dynamics (CFD) simulations. However, training the ML models requires hyperparameter selection, which is often done using trial-and-error and domain expertise. Another challenge is that the data required to train these models are often unknown a priori. In this work, we present an automated hyperparameter selection technique coupled with an active learning approach to address these challenges. The technique presented in this study involves the use of a Bayesian approach to optimize the hyperparameters of the base learners that make up a super learner model. In addition to performing hyperparameter optimization (HPO), an active learning approach is employed, where the process of data generation using simulations, ML training, and surrogate optimization is performed repeatedly to refine the solution in the vicinity of the predicted optimum. The proposed approach is applied to the optimization of a compression ignition engine with control parameters relating to fuel injection, in-cylinder flow, and thermodynamic conditions. It is demonstrated that by automatically selecting the best values of the hyperparameters, a 1.6% improvement in merit value is obtained, compared to an improvement of 1.0% with default hyperparameters. Overall, the framework introduced in this study reduces the need for technical expertise in training ML models for optimization while also reducing the number of simulations needed for performing surrogate-based design optimization.

scholarly journals Dimension Reduction for Objects Composed of Vector Sets

2017 ◽  
Vol 27 (1) ◽  
pp. 169-180 ◽  
Author(s):  
Marton Szemenyei ◽  
Ferenc Vajda
Keyword(s):  
Machine Learning ◽  
Data Mining ◽  
Feature Selection ◽  
Discriminant Analysis ◽  
Probability Distribution ◽  
Dimension Reduction ◽  
Pose Estimation ◽  
Real World ◽  
Single Object ◽  
Real World Datasets

Abstract Dimension reduction and feature selection are fundamental tools for machine learning and data mining. Most existing methods, however, assume that objects are represented by a single vectorial descriptor. In reality, some description methods assign unordered sets or graphs of vectors to a single object, where each vector is assumed to have the same number of dimensions, but is drawn from a different probability distribution. Moreover, some applications (such as pose estimation) may require the recognition of individual vectors (nodes) of an object. In such cases it is essential that the nodes within a single object remain distinguishable after dimension reduction. In this paper we propose new discriminant analysis methods that are able to satisfy two criteria at the same time: separating between classes and between the nodes of an object instance. We analyze and evaluate our methods on several different synthetic and real-world datasets.

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