scholarly journals Analysis and Comparison of Vector Space and Metric Space Representations in QSAR Modeling

Molecules ◽  
2019 ◽  
Vol 24 (9) ◽  
pp. 1698 ◽  
Author(s):  
Samina Kausar ◽  
Andre O. Falcao
Keyword(s):  
Machine Learning ◽  
Dimensionality Reduction ◽  
Vector Space ◽  
Metric Space ◽  
Graph Matching ◽  
Computational Cost ◽  
Data Sets ◽  
Atom Pair ◽  
Model Quality ◽  
Qsar Modeling

The performance of quantitative structure–activity relationship (QSAR) models largely depends on the relevance of the selected molecular representation used as input data matrices. This work presents a thorough comparative analysis of two main categories of molecular representations (vector space and metric space) for fitting robust machine learning models in QSAR problems. For the assessment of these methods, seven different molecular representations that included RDKit descriptors, five different fingerprints types (MACCS, PubChem, FP2-based, Atom Pair, and ECFP4), and a graph matching approach (non-contiguous atom matching structure similarity; NAMS) in both vector space and metric space, were subjected to state-of-art machine learning methods that included different dimensionality reduction methods (feature selection and linear dimensionality reduction). Five distinct QSAR data sets were used for direct assessment and analysis. Results show that, in general, metric-space and vector-space representations are able to produce equivalent models, but there are significant differences between individual approaches. The NAMS-based similarity approach consistently outperformed most fingerprint representations in model quality, closely followed by Atom Pair fingerprints. To further verify these findings, the metric space-based models were fitted to the same data sets with the closest neighbors removed. These latter results further strengthened the above conclusions. The metric space graph-based approach appeared significantly superior to the other representations, albeit at a significant computational cost.

scholarly journals Accuracy, Robustness and Scalability of Dimensionality Reduction Methods for Single Cell RNAseq Analysis

2019 ◽  
Author(s):  
Shiquan Sun ◽  
Jiaqiang Zhu ◽  
Ying Ma ◽  
Xiang Zhou
Keyword(s):  
Data Analysis ◽  
Dimensionality Reduction ◽  
Single Cell ◽  
Comprehensive Evaluation ◽  
Computational Cost ◽  
Noise Removal ◽  
Data Sets ◽  
Vast Number ◽  
Cell Clustering ◽  
Reduction Methods

ABSTRACTBackgroundDimensionality reduction (DR) is an indispensable analytic component for many areas of single cell RNA sequencing (scRNAseq) data analysis. Proper DR can allow for effective noise removal and facilitate many downstream analyses that include cell clustering and lineage reconstruction. Unfortunately, despite the critical importance of DR in scRNAseq analysis and the vast number of DR methods developed for scRNAseq studies, however, few comprehensive comparison studies have been performed to evaluate the effectiveness of different DR methods in scRNAseq.ResultsHere, we aim to fill this critical knowledge gap by providing a comparative evaluation of a variety of commonly used DR methods for scRNAseq studies. Specifically, we compared 18 different DR methods on 30 publicly available scRNAseq data sets that cover a range of sequencing techniques and sample sizes. We evaluated the performance of different DR methods for neighborhood preserving in terms of their ability to recover features of the original expression matrix, and for cell clustering and lineage reconstruction in terms of their accuracy and robustness. We also evaluated the computational scalability of different DR methods by recording their computational cost.ConclusionsBased on the comprehensive evaluation results, we provide important guidelines for choosing DR methods for scRNAseq data analysis. We also provide all analysis scripts used in the present study atwww.xzlab.org/reproduce.html. Together, we hope that our results will serve as an important practical reference for practitioners to choose DR methods in the field of scRNAseq analysis.

Handling Large Medical Data Sets for Disease Detection

2011 ◽  
pp. 162-176 ◽  
Author(s):  
Rahul Kala ◽  
Anupam Shukla ◽  
Ritu Tiwari
Keyword(s):  
Breast Cancer ◽  
Machine Learning ◽  
Biomedical Engineering ◽  
Intelligent Systems ◽  
Computational Cost ◽  
Poor Performance ◽  
Medical Data ◽  
Data Sets ◽  
Training Time ◽  
Low Computational Cost

The breakthrough in the field of intelligent systems has spread its fruits to the field of biomedical engineering as well; where a series of models are being applied to automatically detect diseases based on some parameters or inputs. The continuous research in this field has resulted in a large amount of database being created for many diseases which becomes very difficult to train. Also the number of attributes is under constant rise. This increases the dimensionality of the problem and ultimately leads to poor performance. In this chapter we deal with the methods to handle these situations. We discuss the mechanism to divide data between different sub-systems. We also discuss the method of division of the attributes to reduce the training time and complexity. The resultant systems are able to train better due to low computational cost and hence give better performance. We validated this with the Breast Cancer database from the UCI Machine Learning repository and found our algorithm optimal.

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>

Random Forest Refinement of Pairwise Potentials for Protein-ligand Decoy Detection

2019 ◽  
Author(s):  
Jun Pei ◽  
Zheng Zheng ◽  
Hyunji Kim ◽  
Lin Song ◽  
Sarah Walworth ◽  
...  
Keyword(s):  
Machine Learning ◽  
Random Forest ◽  
Probability Function ◽  
Pair Potential ◽  
Scoring Function ◽  
Stable Structure ◽  
Scoring Functions ◽  
Atom Pair ◽  
Data Set ◽  
Atom Pairs

An accurate scoring function is expected to correctly select the most stable structure from a set of pose candidates. One can hypothesize that a scoring function’s ability to identify the most stable structure might be improved by emphasizing the most relevant atom pairwise interactions. However, it is hard to evaluate the relevant importance for each atom pair using traditional means. With the introduction of machine learning methods, it has become possible to determine the relative importance for each atom pair present in a scoring function. In this work, we use the Random Forest (RF) method to refine a pair potential developed by our laboratory (GARF6) by identifying relevant atom pairs that optimize the performance of the potential on our given task. Our goal is to construct a machine learning (ML) model that can accurately differentiate the native ligand binding pose from candidate poses using a potential refined by RF optimization. We successfully constructed RF models on an unbalanced data set with the ‘comparison’ concept and, the resultant RF models were tested on CASF-2013.5 In a comparison of the performance of our RF models against 29 scoring functions, we found our models outperformed the other scoring functions in predicting the native pose. In addition, we used two artificial designed potential models to address the importance of the GARF potential in the RF models: (1) a scrambled probability function set, which was obtained by mixing up atom pairs and probability functions in GARF, and (2) a uniform probability function set, which share the same peak positions with GARF but have fixed peak heights. The results of accuracy comparison from RF models based on the scrambled, uniform, and original GARF potential clearly showed that the peak positions in the GARF potential are important while the well depths are not. <br>

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.

scholarly journals Trade-off Predictivity and Explainability for Machine-Learning Powered Predictive Toxicology: An in-Depth Investigation with Tox21 Data Sets

2021 ◽  
Vol 34 (2) ◽  
pp. 541-549 ◽  
Author(s):  
Leihong Wu ◽  
Ruili Huang ◽  
Igor V. Tetko ◽  
Zhonghua Xia ◽  
Joshua Xu ◽  
...  
Keyword(s):  
Machine Learning ◽  
Data Sets ◽  
Predictive Toxicology ◽  
Trade Off

scholarly journals Using Machine Learning Methods to Identify Particle Types from Doppler Lidar Measurements in Iceland

2021 ◽  
Vol 13 (13) ◽  
pp. 2433
Author(s):  
Shu Yang ◽  
Fengchao Peng ◽  
Sibylle von Löwis ◽  
Guðrún Nína Petersen ◽  
David Christian Finger
Keyword(s):  
Machine Learning ◽  
Weather Conditions ◽  
Dust Storms ◽  
Machine Learning Algorithms ◽  
Lidar Data ◽  
Data Sets ◽  
Doppler Lidar ◽  
Lidar Measurements ◽  
Using Data ◽  
Filter Noise

Doppler lidars are used worldwide for wind monitoring and recently also for the detection of aerosols. Automatic algorithms that classify the lidar signals retrieved from lidar measurements are very useful for the users. In this study, we explore the value of machine learning to classify backscattered signals from Doppler lidars using data from Iceland. We combined supervised and unsupervised machine learning algorithms with conventional lidar data processing methods and trained two models to filter noise signals and classify Doppler lidar observations into different classes, including clouds, aerosols and rain. The results reveal a high accuracy for noise identification and aerosols and clouds classification. However, precipitation detection is underestimated. The method was tested on data sets from two instruments during different weather conditions, including three dust storms during the summer of 2019. Our results reveal that this method can provide an efficient, accurate and real-time classification of lidar measurements. Accordingly, we conclude that machine learning can open new opportunities for lidar data end-users, such as aviation safety operators, to monitor dust in the vicinity of airports.

scholarly journals A top-level model of case-based argumentation for explanation: Formalisation and experiments

2021 ◽  
pp. 1-36
Author(s):  
Henry Prakken ◽  
Rosa Ratsma
Keyword(s):  
Machine Learning ◽  
Decision Making ◽  
Linear Models ◽  
Evaluation Studies ◽  
Data Sets ◽  
Machine Learning Applications ◽  
Level Model ◽  
Similarities And Differences ◽  
Further Development ◽  
Case Based

This paper proposes a formal top-level model of explaining the outputs of machine-learning-based decision-making applications and evaluates it experimentally with three data sets. The model draws on AI & law research on argumentation with cases, which models how lawyers draw analogies to past cases and discuss their relevant similarities and differences in terms of relevant factors and dimensions in the problem domain. A case-based approach is natural since the input data of machine-learning applications can be seen as cases. While the approach is motivated by legal decision making, it also applies to other kinds of decision making, such as commercial decisions about loan applications or employee hiring, as long as the outcome is binary and the input conforms to this paper’s factor- or dimension format. The model is top-level in that it can be extended with more refined accounts of similarities and differences between cases. It is shown to overcome several limitations of similar argumentation-based explanation models, which only have binary features and do not represent the tendency of features towards particular outcomes. The results of the experimental evaluation studies indicate that the model may be feasible in practice, but that further development and experimentation is needed to confirm its usefulness as an explanation model. Main challenges here are selecting from a large number of possible explanations, reducing the number of features in the explanations and adding more meaningful information to them. It also remains to be investigated how suitable our approach is for explaining non-linear models.

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.

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